11-(4a,9a-dimethyl-1,2,3,4-tetrahydrocarbazol-9-yl)-22-methyl-22-phenyl-8,14-bis[2-[4-(trifluoromethyl)phenyl]phenyl]-8,14-diaza-1-borahexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-2,4,6,9,11,13(21),15,17,19-nonaene

C66H50BF6N3 — CID 163849427

About 11-(4a,9a-dimethyl-1,2,3,4-tetrahydrocarbazol-9-yl)-22-methyl-22-phenyl-8,14-bis[2-[4-(trifluoromethyl)phenyl]phenyl]-8,14-diaza-1-borahexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-2,4,6,9,11,13(21),15,17,19-nonaene

11-(4a,9a-dimethyl-1,2,3,4-tetrahydrocarbazol-9-yl)-22-methyl-22-phenyl-8,14-bis[2-[4-(trifluoromethyl)phenyl]phenyl]-8,14-diaza-1-borahexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-2,4,6,9,11,13(21),15,17,19-nonaene (PubChem CID 163849427) has the molecular formula C66H50BF6N3 and a molecular weight of 1009.95 g/mol. Its IUPAC name is 11-(4a,9a-dimethyl-1,2,3,4-tetrahydrocarbazol-9-yl)-22-methyl-22-phenyl-8,14-bis[2-[4-(trifluoromethyl)phenyl]phenyl]-8,14-diaza-1-borahexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-2,4,6,9,11,13(21),15,17,19-nonaene.

Molecular Properties

• Compound Name: 11-(4a,9a-dimethyl-1,2,3,4-tetrahydrocarbazol-9-yl)-22-methyl-22-phenyl-8,14-bis[2-[4-(trifluoromethyl)phenyl]phenyl]-8,14-diaza-1-borahexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-2,4,6,9,11,13(21),15,17,19-nonaene
• PubChem CID: 163849427
• Molecular Formula: C66H50BF6N3
• Molecular Weight: 1009.95 g/mol
• Exact Mass: 1009.40
• IUPAC Name: 11-(4a,9a-dimethyl-1,2,3,4-tetrahydrocarbazol-9-yl)-22-methyl-22-phenyl-8,14-bis[2-[4-(trifluoromethyl)phenyl]phenyl]-8,14-diaza-1-borahexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-2,4,6,9,11,13(21),15,17,19-nonaene
• SMILES: CC1(c2ccccc2)c2cccc3c2B2c4c(cc(N5c6ccccc6C6(C)CCCCC56C)cc4N(c4ccccc4-c4ccc(C(F)(F)F)cc4)c4cccc1c42)N3c1ccccc1-c1ccc(C(F)(F)F)cc1
• InChI: InChI=1S/C66H50BF6N3/c1-62-37-13-14-38-63(62,2)76(54-26-12-9-21-49(54)62)46-39-57-61-58(40-46)75(53-25-11-8-20-48(53)42-31-35-45(36-32-42)66(71,72)73)56-28-16-23-51-60(56)67(61)59-50(64(51,3)43-17-5-4-6-18-43)22-15-27-55(59)74(57)52-24-10-7-19-47(52)41-29-33-44(34-30-41)65(68,69)70/h4-12,15-36,39-40H,13-14,37-38H2,1-3H3
• InChIKey: OTAYRJIHTBNSNC-UHFFFAOYSA-N
• XLogP: 16.55
• TPSA: 9.72 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 6
• Heavy Atoms: 76
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1009.95
LogP ≤ 5	16.55
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 11-(4a,9a-dimethyl-1,2,3,4-tetrahydrocarbazol-9-yl)-22-methyl-22-phenyl-8,14-bis[2-[4-(trifluoromethyl)phenyl]phenyl]-8,14-diaza-1-borahexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-2,4,6,9,11,13(21),15,17,19-nonaene?

The IUPAC name of 11-(4a,9a-dimethyl-1,2,3,4-tetrahydrocarbazol-9-yl)-22-methyl-22-phenyl-8,14-bis[2-[4-(trifluoromethyl)phenyl]phenyl]-8,14-diaza-1-borahexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-2,4,6,9,11,13(21),15,17,19-nonaene (CID 163849427) is 11-(4a,9a-dimethyl-1,2,3,4-tetrahydrocarbazol-9-yl)-22-methyl-22-phenyl-8,14-bis[2-[4-(trifluoromethyl)phenyl]phenyl]-8,14-diaza-1-borahexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-2,4,6,9,11,13(21),15,17,19-nonaene.

What is the SMILES notation for 11-(4a,9a-dimethyl-1,2,3,4-tetrahydrocarbazol-9-yl)-22-methyl-22-phenyl-8,14-bis[2-[4-(trifluoromethyl)phenyl]phenyl]-8,14-diaza-1-borahexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-2,4,6,9,11,13(21),15,17,19-nonaene?

The canonical SMILES for 11-(4a,9a-dimethyl-1,2,3,4-tetrahydrocarbazol-9-yl)-22-methyl-22-phenyl-8,14-bis[2-[4-(trifluoromethyl)phenyl]phenyl]-8,14-diaza-1-borahexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-2,4,6,9,11,13(21),15,17,19-nonaene is CC1(c2ccccc2)c2cccc3c2B2c4c(cc(N5c6ccccc6C6(C)CCCCC56C)cc4N(c4ccccc4-c4ccc(C(F)(F)F)cc4)c4cccc1c42)N3c1ccccc1-c1ccc(C(F)(F)F)cc1.

What is the InChIKey of 11-(4a,9a-dimethyl-1,2,3,4-tetrahydrocarbazol-9-yl)-22-methyl-22-phenyl-8,14-bis[2-[4-(trifluoromethyl)phenyl]phenyl]-8,14-diaza-1-borahexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-2,4,6,9,11,13(21),15,17,19-nonaene?

The InChIKey is OTAYRJIHTBNSNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C66H50BF6N3/c1-62-37-13-14-38-63(62,2)76(54-26-12-9-21-49(54)62)46-39-57-61-58(40-46)75(53-25-11-8-20-48(53)42-31-35-45(36-32-42)66(71,72)73)56-28-16-23-51-60(56)67(61)59-50(64(51,3)43-17-5-4-6-18-43)22-15-27-55(59)74(57)52-24-10-7-19-47(52)41-29-33-44(34-30-41)65(68,69)70/h4-12,15-36,39-40H,13-14,37-38H2,1-3H3.

What are the key properties of 11-(4a,9a-dimethyl-1,2,3,4-tetrahydrocarbazol-9-yl)-22-methyl-22-phenyl-8,14-bis[2-[4-(trifluoromethyl)phenyl]phenyl]-8,14-diaza-1-borahexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-2,4,6,9,11,13(21),15,17,19-nonaene?

11-(4a,9a-dimethyl-1,2,3,4-tetrahydrocarbazol-9-yl)-22-methyl-22-phenyl-8,14-bis[2-[4-(trifluoromethyl)phenyl]phenyl]-8,14-diaza-1-borahexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-2,4,6,9,11,13(21),15,17,19-nonaene has a molecular weight of 1009.95 g/mol, XLogP of 16.55, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 11-(4a,9a-dimethyl-1,2,3,4-tetrahydrocarbazol-9-yl)-22-methyl-22-phenyl-8,14-bis[2-[4-(trifluoromethyl)phenyl]phenyl]-8,14-diaza-1-borahexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-2,4,6,9,11,13(21),15,17,19-nonaene is sourced from PubChem (CID 163849427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).