2,7-di(cyclohexa-2,4-dien-1-ylidene)-9-[6-(2,7-diphenylcarbazol-9-yl)-4-[3-methyl-5-(trifluoromethyl)phenyl]-3-pyridinyl]carbazole

C61H42F3N3 — CID 171929927

About 2,7-di(cyclohexa-2,4-dien-1-ylidene)-9-[6-(2,7-diphenylcarbazol-9-yl)-4-[3-methyl-5-(trifluoromethyl)phenyl]-3-pyridinyl]carbazole

2,7-di(cyclohexa-2,4-dien-1-ylidene)-9-[6-(2,7-diphenylcarbazol-9-yl)-4-[3-methyl-5-(trifluoromethyl)phenyl]-3-pyridinyl]carbazole (PubChem CID 171929927) has the molecular formula C61H42F3N3 and a molecular weight of 874.02 g/mol. Its IUPAC name is 2,7-di(cyclohexa-2,4-dien-1-ylidene)-9-[6-(2,7-diphenylcarbazol-9-yl)-4-[3-methyl-5-(trifluoromethyl)phenyl]-3-pyridinyl]carbazole.

Molecular Properties

• Compound Name: 2,7-di(cyclohexa-2,4-dien-1-ylidene)-9-[6-(2,7-diphenylcarbazol-9-yl)-4-[3-methyl-5-(trifluoromethyl)phenyl]-3-pyridinyl]carbazole
• PubChem CID: 171929927
• Molecular Formula: C61H42F3N3
• Molecular Weight: 874.02 g/mol
• Exact Mass: 873.33
• IUPAC Name: 2,7-di(cyclohexa-2,4-dien-1-ylidene)-9-[6-(2,7-diphenylcarbazol-9-yl)-4-[3-methyl-5-(trifluoromethyl)phenyl]-3-pyridinyl]carbazole
• SMILES: Cc1cc(-c2cc(-n3c4cc(-c5ccccc5)ccc4c4ccc(-c5ccccc5)cc43)ncc2-n2c3cc(=C4C=CC=CC4)ccc3c3ccc(=C4C=CC=CC4)cc32)cc(C(F)(F)F)c1
• InChI: InChI=1S/C61H42F3N3/c1-39-30-48(32-49(31-39)61(62,63)64)54-37-60(67-57-35-46(42-18-10-4-11-19-42)24-28-52(57)53-29-25-47(36-58(53)67)43-20-12-5-13-21-43)65-38-59(54)66-55-33-44(40-14-6-2-7-15-40)22-26-50(55)51-27-23-45(34-56(51)66)41-16-8-3-9-17-41/h2-14,16,18-38H,15,17H2,1H3
• InChIKey: ZCXDTBWRROLGKC-UHFFFAOYSA-N
• XLogP: 14.94
• TPSA: 22.75 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 5
• Heavy Atoms: 67
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	874.02
LogP ≤ 5	14.94
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of 2,7-di(cyclohexa-2,4-dien-1-ylidene)-9-[6-(2,7-diphenylcarbazol-9-yl)-4-[3-methyl-5-(trifluoromethyl)phenyl]-3-pyridinyl]carbazole?

The IUPAC name of 2,7-di(cyclohexa-2,4-dien-1-ylidene)-9-[6-(2,7-diphenylcarbazol-9-yl)-4-[3-methyl-5-(trifluoromethyl)phenyl]-3-pyridinyl]carbazole (CID 171929927) is 2,7-di(cyclohexa-2,4-dien-1-ylidene)-9-[6-(2,7-diphenylcarbazol-9-yl)-4-[3-methyl-5-(trifluoromethyl)phenyl]-3-pyridinyl]carbazole.

What is the SMILES notation for 2,7-di(cyclohexa-2,4-dien-1-ylidene)-9-[6-(2,7-diphenylcarbazol-9-yl)-4-[3-methyl-5-(trifluoromethyl)phenyl]-3-pyridinyl]carbazole?

The canonical SMILES for 2,7-di(cyclohexa-2,4-dien-1-ylidene)-9-[6-(2,7-diphenylcarbazol-9-yl)-4-[3-methyl-5-(trifluoromethyl)phenyl]-3-pyridinyl]carbazole is Cc1cc(-c2cc(-n3c4cc(-c5ccccc5)ccc4c4ccc(-c5ccccc5)cc43)ncc2-n2c3cc(=C4C=CC=CC4)ccc3c3ccc(=C4C=CC=CC4)cc32)cc(C(F)(F)F)c1.

What is the InChIKey of 2,7-di(cyclohexa-2,4-dien-1-ylidene)-9-[6-(2,7-diphenylcarbazol-9-yl)-4-[3-methyl-5-(trifluoromethyl)phenyl]-3-pyridinyl]carbazole?

The InChIKey is ZCXDTBWRROLGKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C61H42F3N3/c1-39-30-48(32-49(31-39)61(62,63)64)54-37-60(67-57-35-46(42-18-10-4-11-19-42)24-28-52(57)53-29-25-47(36-58(53)67)43-20-12-5-13-21-43)65-38-59(54)66-55-33-44(40-14-6-2-7-15-40)22-26-50(55)51-27-23-45(34-56(51)66)41-16-8-3-9-17-41/h2-14,16,18-38H,15,17H2,1H3.

What are the key properties of 2,7-di(cyclohexa-2,4-dien-1-ylidene)-9-[6-(2,7-diphenylcarbazol-9-yl)-4-[3-methyl-5-(trifluoromethyl)phenyl]-3-pyridinyl]carbazole?

2,7-di(cyclohexa-2,4-dien-1-ylidene)-9-[6-(2,7-diphenylcarbazol-9-yl)-4-[3-methyl-5-(trifluoromethyl)phenyl]-3-pyridinyl]carbazole has a molecular weight of 874.02 g/mol, XLogP of 14.94, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 2,7-di(cyclohexa-2,4-dien-1-ylidene)-9-[6-(2,7-diphenylcarbazol-9-yl)-4-[3-methyl-5-(trifluoromethyl)phenyl]-3-pyridinyl]carbazole is sourced from PubChem (CID 171929927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).