1,3,5-Tris(4'-carboxy[1,1'-biphenyl]-4-yl)benzene

Catalog Number	ACM911818752-2
CAS	911818-75-2
Structure
Description	1,3,5-Tris(4'-carboxy[1,1'-biphenyl]-4-yl)benzene is used as a linker molecule for the synthesis of high performance metal-organic framework (MOFs).
Synonyms	TCBPB
IUPAC Name	4-[4-[3,5-bis[4-(4-carboxyphenyl)phenyl]phenyl]phenyl]benzoic acid
Molecular Weight	666.72
Molecular Formula	C45H30O6
Canonical SMILES	C1=CC(=CC=C1C2=CC=C(C=C2)C(=O)O)C3=CC(=CC(=C3)C4=CC=C(C=C4)C5=CC=C(C=C5)C(=O)O)C6=CC=C(C=C6)C7=CC=C(C=C7)C(=O)O
InChI	1S/C45H30O6/c46-43(47)37-19-13-31(14-20-37)28-1-7-34(8-2-28)40-25-41(35-9-3-29(4-10-35)32-15-21-38(22-16-32)44(48)49)27-42(26-40)36-11-5-30(6-12-36)33-17-23-39(24-18-33)45(50)51/h1-27H,(H,46,47)(H,48,49)(H,50,51)
InChI Key	PEQRGMPXYDIZSX-UHFFFAOYSA-N
Melting Point	>300 °C
Flash Point	Not applicable
Purity	97%
Appearance	Yellow solid
Storage	2-8°C
Complexity	981
Covalently-Bonded Unit Count	1
Defined Atom Stereocenter Count	0
Exact Mass	666.20423867g/mol
Formal Charge	0
Heavy Atom Count	51
Hydrogen Bond Acceptor Count	6
Hydrogen Bond Donor Count	3
MDL Number	MDLnumberMFCD15144773
Monoisotopic Mass	666.20423867g/mol
Rotatable Bond Count	9
Topological Polar Surface Area	112Ų