3,6-bis[3,5-bis(trifluoromethyl)phenyl]-9-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)-2-[2-(trifluoromethyl)cyclohexa-1,3-dien-5-yn-1-yl]-6-[2-(trifluoromethyl)phenyl]phenyl]-1,2-dihydrocarbazole

C63H32F18N4 — CID 155446555

About 3,6-bis[3,5-bis(trifluoromethyl)phenyl]-9-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)-2-[2-(trifluoromethyl)cyclohexa-1,3-dien-5-yn-1-yl]-6-[2-(trifluoromethyl)phenyl]phenyl]-1,2-dihydrocarbazole

3,6-bis[3,5-bis(trifluoromethyl)phenyl]-9-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)-2-[2-(trifluoromethyl)cyclohexa-1,3-dien-5-yn-1-yl]-6-[2-(trifluoromethyl)phenyl]phenyl]-1,2-dihydrocarbazole (PubChem CID 155446555) has the molecular formula C63H32F18N4 and a molecular weight of 1186.94 g/mol. Its IUPAC name is 3,6-bis[3,5-bis(trifluoromethyl)phenyl]-9-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)-2-[2-(trifluoromethyl)cyclohexa-1,3-dien-5-yn-1-yl]-6-[2-(trifluoromethyl)phenyl]phenyl]-1,2-dihydrocarbazole.

Molecular Properties

• Compound Name: 3,6-bis[3,5-bis(trifluoromethyl)phenyl]-9-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)-2-[2-(trifluoromethyl)cyclohexa-1,3-dien-5-yn-1-yl]-6-[2-(trifluoromethyl)phenyl]phenyl]-1,2-dihydrocarbazole
• PubChem CID: 155446555
• Molecular Formula: C63H32F18N4
• Molecular Weight: 1186.94 g/mol
• Exact Mass: 1186.23
• IUPAC Name: 3,6-bis[3,5-bis(trifluoromethyl)phenyl]-9-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)-2-[2-(trifluoromethyl)cyclohexa-1,3-dien-5-yn-1-yl]-6-[2-(trifluoromethyl)phenyl]phenyl]-1,2-dihydrocarbazole
• SMILES: FC(F)(F)c1cc(C2=Cc3c(n(-c4c(-c5c#cccc5C(F)(F)F)cc(-c5nc(-c6ccccc6)nc(-c6ccccc6)n5)cc4-c4ccccc4C(F)(F)F)c4ccc(-c5cc(C(F)(F)F)cc(C(F)(F)F)c5)cc34)CC2)cc(C(F)(F)F)c1
• InChI: InChI=1S/C63H32F18N4/c64-58(65,66)40-23-37(24-41(31-40)59(67,68)69)35-19-21-52-46(27-35)47-28-36(38-25-42(60(70,71)72)32-43(26-38)61(73,74)75)20-22-53(47)85(52)54-48(44-15-7-9-17-50(44)62(76,77)78)29-39(30-49(54)45-16-8-10-18-51(45)63(79,80)81)57-83-55(33-11-3-1-4-12-33)82-56(84-57)34-13-5-2-6-14-34/h1-7,9-15,17-19,21,23-32H,20,22H2
• InChIKey: KFIKKTWNDFDANU-UHFFFAOYSA-N
• XLogP: 20.02
• TPSA: 43.60 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 85
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1186.94
LogP ≤ 5	20.02
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 3,6-bis[3,5-bis(trifluoromethyl)phenyl]-9-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)-2-[2-(trifluoromethyl)cyclohexa-1,3-dien-5-yn-1-yl]-6-[2-(trifluoromethyl)phenyl]phenyl]-1,2-dihydrocarbazole?

The IUPAC name of 3,6-bis[3,5-bis(trifluoromethyl)phenyl]-9-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)-2-[2-(trifluoromethyl)cyclohexa-1,3-dien-5-yn-1-yl]-6-[2-(trifluoromethyl)phenyl]phenyl]-1,2-dihydrocarbazole (CID 155446555) is 3,6-bis[3,5-bis(trifluoromethyl)phenyl]-9-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)-2-[2-(trifluoromethyl)cyclohexa-1,3-dien-5-yn-1-yl]-6-[2-(trifluoromethyl)phenyl]phenyl]-1,2-dihydrocarbazole.

What is the SMILES notation for 3,6-bis[3,5-bis(trifluoromethyl)phenyl]-9-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)-2-[2-(trifluoromethyl)cyclohexa-1,3-dien-5-yn-1-yl]-6-[2-(trifluoromethyl)phenyl]phenyl]-1,2-dihydrocarbazole?

The canonical SMILES for 3,6-bis[3,5-bis(trifluoromethyl)phenyl]-9-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)-2-[2-(trifluoromethyl)cyclohexa-1,3-dien-5-yn-1-yl]-6-[2-(trifluoromethyl)phenyl]phenyl]-1,2-dihydrocarbazole is FC(F)(F)c1cc(C2=Cc3c(n(-c4c(-c5c#cccc5C(F)(F)F)cc(-c5nc(-c6ccccc6)nc(-c6ccccc6)n5)cc4-c4ccccc4C(F)(F)F)c4ccc(-c5cc(C(F)(F)F)cc(C(F)(F)F)c5)cc34)CC2)cc(C(F)(F)F)c1.

What is the InChIKey of 3,6-bis[3,5-bis(trifluoromethyl)phenyl]-9-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)-2-[2-(trifluoromethyl)cyclohexa-1,3-dien-5-yn-1-yl]-6-[2-(trifluoromethyl)phenyl]phenyl]-1,2-dihydrocarbazole?

The InChIKey is KFIKKTWNDFDANU-UHFFFAOYSA-N. The full InChI is InChI=1S/C63H32F18N4/c64-58(65,66)40-23-37(24-41(31-40)59(67,68)69)35-19-21-52-46(27-35)47-28-36(38-25-42(60(70,71)72)32-43(26-38)61(73,74)75)20-22-53(47)85(52)54-48(44-15-7-9-17-50(44)62(76,77)78)29-39(30-49(54)45-16-8-10-18-51(45)63(79,80)81)57-83-55(33-11-3-1-4-12-33)82-56(84-57)34-13-5-2-6-14-34/h1-7,9-15,17-19,21,23-32H,20,22H2.

What are the key properties of 3,6-bis[3,5-bis(trifluoromethyl)phenyl]-9-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)-2-[2-(trifluoromethyl)cyclohexa-1,3-dien-5-yn-1-yl]-6-[2-(trifluoromethyl)phenyl]phenyl]-1,2-dihydrocarbazole?

3,6-bis[3,5-bis(trifluoromethyl)phenyl]-9-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)-2-[2-(trifluoromethyl)cyclohexa-1,3-dien-5-yn-1-yl]-6-[2-(trifluoromethyl)phenyl]phenyl]-1,2-dihydrocarbazole has a molecular weight of 1186.94 g/mol, XLogP of 20.02, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 3,6-bis[3,5-bis(trifluoromethyl)phenyl]-9-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)-2-[2-(trifluoromethyl)cyclohexa-1,3-dien-5-yn-1-yl]-6-[2-(trifluoromethyl)phenyl]phenyl]-1,2-dihydrocarbazole is sourced from PubChem (CID 155446555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).