11-[9-[2,4-bis[3-methyl-5-(trifluoromethyl)phenyl]phenyl]carbazol-3-yl]-8,14-diphenyl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaene

About 11-[9-[2,4-bis[3-methyl-5-(trifluoromethyl)phenyl]phenyl]carbazol-3-yl]-8,14-diphenyl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaene

11-[9-[2,4-bis[3-methyl-5-(trifluoromethyl)phenyl]phenyl]carbazol-3-yl]-8,14-diphenyl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaene (PubChem CID 159506335) has the molecular formula C64H42BF6N3 and a molecular weight of 977.86 g/mol. Its IUPAC name is 11-[9-[2,4-bis[3-methyl-5-(trifluoromethyl)phenyl]phenyl]carbazol-3-yl]-8,14-diphenyl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaene.

Molecular Properties

Compound Name	11-[9-[2,4-bis[3-methyl-5-(trifluoromethyl)phenyl]phenyl]carbazol-3-yl]-8,14-diphenyl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaene
PubChem CID	159506335
Molecular Formula	C64H42BF6N3
Molecular Weight	977.86 g/mol
Exact Mass	977.34
IUPAC Name	11-[9-[2,4-bis[3-methyl-5-(trifluoromethyl)phenyl]phenyl]carbazol-3-yl]-8,14-diphenyl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaene
SMILES	Cc1cc(-c2ccc(-n3c4ccccc4c4cc(-c5cc6c7c(c5)N(c5ccccc5)c5ccccc5B7c5ccccc5N6c5ccccc5)ccc43)c(-c3cc(C)cc(C(F)(F)F)c3)c2)cc(C(F)(F)F)c1
InChI	InChI=1S/C64H42BF6N3/c1-39-29-43(33-46(31-39)63(66,67)68)41-25-27-56(51(35-41)45-30-40(2)32-47(34-45)64(69,70)71)74-55-22-12-9-19-50(55)52-36-42(26-28-57(52)74)44-37-60-62-61(38-44)73(49-17-7-4-8-18-49)59-24-14-11-21-54(59)65(62)53-20-10-13-23-58(53)72(60)48-15-5-3-6-16-48/h3-38H,1-2H3
InChIKey	WFMVWHZJBFDAMD-UHFFFAOYSA-N
XLogP	16.52
TPSA	11.41 Å²
H-Bond Donors
H-Bond Acceptors	3
Rotatable Bonds	6
Heavy Atoms	74
Complexity	—

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	977.86
LogP ≤ 5	16.52
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

What is the IUPAC name of 11-[9-[2,4-bis[3-methyl-5-(trifluoromethyl)phenyl]phenyl]carbazol-3-yl]-8,14-diphenyl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaene?

The IUPAC name of 11-[9-[2,4-bis[3-methyl-5-(trifluoromethyl)phenyl]phenyl]carbazol-3-yl]-8,14-diphenyl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaene (CID 159506335) is 11-[9-[2,4-bis[3-methyl-5-(trifluoromethyl)phenyl]phenyl]carbazol-3-yl]-8,14-diphenyl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaene.

What is the SMILES notation for 11-[9-[2,4-bis[3-methyl-5-(trifluoromethyl)phenyl]phenyl]carbazol-3-yl]-8,14-diphenyl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaene?

The canonical SMILES for 11-[9-[2,4-bis[3-methyl-5-(trifluoromethyl)phenyl]phenyl]carbazol-3-yl]-8,14-diphenyl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaene is Cc1cc(-c2ccc(-n3c4ccccc4c4cc(-c5cc6c7c(c5)N(c5ccccc5)c5ccccc5B7c5ccccc5N6c5ccccc5)ccc43)c(-c3cc(C)cc(C(F)(F)F)c3)c2)cc(C(F)(F)F)c1.

What is the InChIKey of 11-[9-[2,4-bis[3-methyl-5-(trifluoromethyl)phenyl]phenyl]carbazol-3-yl]-8,14-diphenyl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaene?

The InChIKey is WFMVWHZJBFDAMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C64H42BF6N3/c1-39-29-43(33-46(31-39)63(66,67)68)41-25-27-56(51(35-41)45-30-40(2)32-47(34-45)64(69,70)71)74-55-22-12-9-19-50(55)52-36-42(26-28-57(52)74)44-37-60-62-61(38-44)73(49-17-7-4-8-18-49)59-24-14-11-21-54(59)65(62)53-20-10-13-23-58(53)72(60)48-15-5-3-6-16-48/h3-38H,1-2H3.

What are the key properties of 11-[9-[2,4-bis[3-methyl-5-(trifluoromethyl)phenyl]phenyl]carbazol-3-yl]-8,14-diphenyl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaene?

11-[9-[2,4-bis[3-methyl-5-(trifluoromethyl)phenyl]phenyl]carbazol-3-yl]-8,14-diphenyl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaene has a molecular weight of 977.86 g/mol, XLogP of 16.52, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 11-[9-[2,4-bis[3-methyl-5-(trifluoromethyl)phenyl]phenyl]carbazol-3-yl]-8,14-diphenyl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaene is sourced from PubChem (CID 159506335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).