9-[4-[3,5-bis(trifluoromethyl)phenyl]-2,3,5,6-tetra(carbazol-9-yl)phenyl]-3,6-dimethoxycarbazole

C76H47F6N5O2 — CID 167107983

About 9-[4-[3,5-bis(trifluoromethyl)phenyl]-2,3,5,6-tetra(carbazol-9-yl)phenyl]-3,6-dimethoxycarbazole

9-[4-[3,5-bis(trifluoromethyl)phenyl]-2,3,5,6-tetra(carbazol-9-yl)phenyl]-3,6-dimethoxycarbazole (PubChem CID 167107983) has the molecular formula C76H47F6N5O2 and a molecular weight of 1176.23 g/mol. Its IUPAC name is 9-[4-[3,5-bis(trifluoromethyl)phenyl]-2,3,5,6-tetra(carbazol-9-yl)phenyl]-3,6-dimethoxycarbazole.

Molecular Properties

• Compound Name: 9-[4-[3,5-bis(trifluoromethyl)phenyl]-2,3,5,6-tetra(carbazol-9-yl)phenyl]-3,6-dimethoxycarbazole
• PubChem CID: 167107983
• Molecular Formula: C76H47F6N5O2
• Molecular Weight: 1176.23 g/mol
• Exact Mass: 1175.36
• IUPAC Name: 9-[4-[3,5-bis(trifluoromethyl)phenyl]-2,3,5,6-tetra(carbazol-9-yl)phenyl]-3,6-dimethoxycarbazole
• SMILES: COc1ccc2c(c1)c1cc(OC)ccc1n2-c1c(-n2c3ccccc3c3ccccc32)c(-n2c3ccccc3c3ccccc32)c(-c2cc(C(F)(F)F)cc(C(F)(F)F)c2)c(-n2c3ccccc3c3ccccc32)c1-n1c2ccccc2c2ccccc21
• InChI: InChI=1S/C76H47F6N5O2/c1-88-47-35-37-67-57(42-47)58-43-48(89-2)36-38-68(58)87(67)74-72(85-63-31-15-7-23-53(63)54-24-8-16-32-64(54)85)70(83-59-27-11-3-19-49(59)50-20-4-12-28-60(50)83)69(44-39-45(75(77,78)79)41-46(40-44)76(80,81)82)71(84-61-29-13-5-21-51(61)52-22-6-14-30-62(52)84)73(74)86-65-33-17-9-25-55(65)56-26-10-18-34-66(56)86/h3-43H,1-2H3
• InChIKey: CPNNWPTVZLUDDY-UHFFFAOYSA-N
• XLogP: 20.89
• TPSA: 43.11 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 89
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1176.23
LogP ≤ 5	20.89
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 9-[4-[3,5-bis(trifluoromethyl)phenyl]-2,3,5,6-tetra(carbazol-9-yl)phenyl]-3,6-dimethoxycarbazole?

The IUPAC name of 9-[4-[3,5-bis(trifluoromethyl)phenyl]-2,3,5,6-tetra(carbazol-9-yl)phenyl]-3,6-dimethoxycarbazole (CID 167107983) is 9-[4-[3,5-bis(trifluoromethyl)phenyl]-2,3,5,6-tetra(carbazol-9-yl)phenyl]-3,6-dimethoxycarbazole.

What is the SMILES notation for 9-[4-[3,5-bis(trifluoromethyl)phenyl]-2,3,5,6-tetra(carbazol-9-yl)phenyl]-3,6-dimethoxycarbazole?

The canonical SMILES for 9-[4-[3,5-bis(trifluoromethyl)phenyl]-2,3,5,6-tetra(carbazol-9-yl)phenyl]-3,6-dimethoxycarbazole is COc1ccc2c(c1)c1cc(OC)ccc1n2-c1c(-n2c3ccccc3c3ccccc32)c(-n2c3ccccc3c3ccccc32)c(-c2cc(C(F)(F)F)cc(C(F)(F)F)c2)c(-n2c3ccccc3c3ccccc32)c1-n1c2ccccc2c2ccccc21.

What is the InChIKey of 9-[4-[3,5-bis(trifluoromethyl)phenyl]-2,3,5,6-tetra(carbazol-9-yl)phenyl]-3,6-dimethoxycarbazole?

The InChIKey is CPNNWPTVZLUDDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C76H47F6N5O2/c1-88-47-35-37-67-57(42-47)58-43-48(89-2)36-38-68(58)87(67)74-72(85-63-31-15-7-23-53(63)54-24-8-16-32-64(54)85)70(83-59-27-11-3-19-49(59)50-20-4-12-28-60(50)83)69(44-39-45(75(77,78)79)41-46(40-44)76(80,81)82)71(84-61-29-13-5-21-51(61)52-22-6-14-30-62(52)84)73(74)86-65-33-17-9-25-55(65)56-26-10-18-34-66(56)86/h3-43H,1-2H3.

What are the key properties of 9-[4-[3,5-bis(trifluoromethyl)phenyl]-2,3,5,6-tetra(carbazol-9-yl)phenyl]-3,6-dimethoxycarbazole?

9-[4-[3,5-bis(trifluoromethyl)phenyl]-2,3,5,6-tetra(carbazol-9-yl)phenyl]-3,6-dimethoxycarbazole has a molecular weight of 1176.23 g/mol, XLogP of 20.89, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 9-[4-[3,5-bis(trifluoromethyl)phenyl]-2,3,5,6-tetra(carbazol-9-yl)phenyl]-3,6-dimethoxycarbazole is sourced from PubChem (CID 167107983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).