1-Diphenylphosphino-1'-(di-tert-butylphosphino)ferrocene

Catalog Number	ACM95408381-2
CAS	95408-38-1
Structure
Synonyms	Ferrocene, 1-[bis(1,1-dimethylethyl)phosphino]-1'-(diphenylphosphino)-
IUPAC Name	cyclopenta-1,4-dien-1-yl(diphenyl)phosphane;ditert-butyl(cyclopenta-1,4-dien-1-yl)phosphane;iron(2+)
Molecular Weight	506.34
Molecular Formula	C30H28FeP2
InChI	KVXWCDXJSYVISP-UHFFFAOYSA-N
InChI Key	InChI=1S/C17H14P.C13H22P.Fe/c1-3-9-15(10-4-1)18(17-13-7-8-14-17)16-11-5-2-6-12-16;1-12(2,3)14(13(4,5)6)11-9-7-8-10-11;/h1-14H;7-10H,1-6H3;/q2*-1;+2
Melting Point	75-79 °C(lit.)
Purity	98%
Appearance	Solid
Exact Mass	514.16400
Isomeric SMILES	CC(C)(C)P(C1=C[CH-]C=C1)C(C)(C)C.[CH-]1C=CC(=C1)P(C2=CC=CC=C2)C3=CC=CC=C3.[Fe+2]

Q&A

What is the IUPAC name of the compound with the CAS number 95408-38-1?

The IUPAC name is cyclopenta-1,3-dien-1-yl(diphenyl)phosphane;ditert-butyl(cyclopenta-1,3-dien-1-yl)phosphane;iron(2+).

What is the molecular formula of 1-Diphenylphosphino-1'-(di-tert-butylphosphino)ferrocene?

The molecular formula is C30H36FeP2.

What is the exact mass of 1-Diphenylphosphino-1'-(di-tert-butylphosphino)ferrocene?

The exact mass is 514.164161.

How many heavy atoms are present in the compound?

There are 33 heavy atoms present.

What is the formal charge of 1-Diphenylphosphino-1'-(di-tert-butylphosphino)ferrocene?

The formal charge is 0.

How many rotatable bonds are present in the compound?

There are 6 rotatable bonds present.

What is the Canonical SMILES for the compound?

The Canonical SMILES is CC(C)(C)P(C1=CC=C[CH-]1)C(C)(C)C.[CH-]1C=CC=C1P(C2=CC=CC=C2)C3=CC=CC=C3.[Fe+2].

What is the Monoisotopic Mass of 1-Diphenylphosphino-1'-(di-tert-butylphosphino)ferrocene?

The Monoisotopic Mass is 514.164161.

How many covalently-bonded units are there in the compound?

There are 3 covalently-bonded units.

What are some of the depositor-supplied synonyms for the compound?

Some depositor-supplied synonyms include VDA40838, MFCD03701526, and DTXSID00746613.