4-Hydroxydianthra[2,1-d:1',2'-f][1,3,2]dioxaphosphepine 4-oxide

Catalog Number	ACM1564249166
CAS	1564249-16-6
Synonyms	17-Hydroxy-16,18-dioxa-17lambda5-phosphaheptacyclo[17.12.0.02,15.03,12.05,10.022,31.024,29]hentriaconta-1(19),2(15),3,5,7,9,11,13,20,22,24,26,28,30-tetradecaene 17-oxide
IUPAC Name	17-hydroxy-16,18-dioxa-17lambda5-phosphaheptacyclo[17.12.0.02,15.03,12.05,10.022,31.024,29]hentriaconta-1(19),2(15),3,5,7,9,11,13,20,22,24,26,28,30-tetradecaene 17-oxide
Molecular Weight	448.41
Molecular Formula	C28H17O4P
InChI	PLQQARCIDCKTKN-UHFFFAOYSA-N
InChI Key	InChI=1S/C28H17O4P/c29-33(30)31-25-11-9-21-13-17-5-1-3-7-19(17)15-23(21)27(25)28-24-16-20-8-4-2-6-18(20)14-22(24)10-12-26(28)32-33/h1-16H,(H,29,30)
Boiling Point	759.9±43.0 °C(Predicted)
Purity	97%
Density	1.50±0.1 g/cm3(Predicted)
Isomeric SMILES	C1=CC=C2C=C3C(=CC2=C1)C=CC4=C3C5=C(C=CC6=CC7=CC=CC=C7C=C65)OP(=O)(O4)O
pKa	1.14±0.20(Predicted)

Q&A

What is the molecular formula of 4-Hydroxydianthra[2,1-d:1',2'-f][1,3,2]dioxaphosphepine 4-oxide?

The molecular formula is C28H17O4P.

What is the exact mass of 4-Hydroxydianthra[2,1-d:1',2'-f][1,3,2]dioxaphosphepine 4-oxide?

The exact mass is 448.08644602 g/mol.

What is the Canonical SMILES of 4-Hydroxydianthra[2,1-d:1',2'-f][1,3,2]dioxaphosphepine 4-oxide?

The Canonical SMILES is C1=CC=C2C=C3C(=CC2=C1)C=CC4=C3C5=C(C=CC6=CC7=CC=CC=C7C=C65)OP(=O)(O4)O.

How many heavy atoms are present in 4-Hydroxydianthra[2,1-d:1',2'-f][1,3,2]dioxaphosphepine 4-oxide?

There are 33 heavy atoms.

What is the IUPAC Name of 4-Hydroxydianthra[2,1-d:1',2'-f][1,3,2]dioxaphosphepine 4-oxide?

The IUPAC Name is 17-hydroxy-16,18-dioxa-17λ5-phosphaheptacyclo[17.12.0.02,15.03,12.05,10.022,31.024,29]hentriaconta-1(19),2(15),3,5,7,9,11,13,20,22,24,26,28,30-tetradecaene 17-oxide.

What is the XLogP3 value of 4-Hydroxydianthra[2,1-d:1',2'-f][1,3,2]dioxaphosphepine 4-oxide?

The XLogP3 value is 6.8.

How many hydrogen bond acceptors are present in the structure of 4-Hydroxydianthra[2,1-d:1',2'-f][1,3,2]dioxaphosphepine 4-oxide?

There are 4 hydrogen bond acceptors.

What is the InChI Key of 4-Hydroxydianthra[2,1-d:1',2'-f][1,3,2]dioxaphosphepine 4-oxide?

The InChI Key is PLQQARCIDCKTKN-UHFFFAOYSA-N.

What is the Depositor-Supplied Synonym for 4-Hydroxydianthra[2,1-d:1',2'-f][1,3,2]dioxaphosphepine 4-oxide?

The Depositor-Supplied Synonym is 1564249-16-6.