4-carbazol-9-yl-2-[14-(3,5-diphenylphenyl)-5,11,17-tris(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-yl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaen-8-yl]benzonitrile

About 4-carbazol-9-yl-2-[14-(3,5-diphenylphenyl)-5,11,17-tris(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-yl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaen-8-yl]benzonitrile

4-carbazol-9-yl-2-[14-(3,5-diphenylphenyl)-5,11,17-tris(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-yl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaen-8-yl]benzonitrile (PubChem CID 176649325) has the molecular formula C91H56BN7 and a molecular weight of 1282.46 g/mol. Its IUPAC name is 4-carbazol-9-yl-2-[14-(3,5-diphenylphenyl)-5,11,17-tris(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-yl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaen-8-yl]benzonitrile.

Molecular Properties

Compound Name	4-carbazol-9-yl-2-[14-(3,5-diphenylphenyl)-5,11,17-tris(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-yl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaen-8-yl]benzonitrile
PubChem CID	176649325
Molecular Formula	C91H56BN7
Molecular Weight	1282.46 g/mol
Exact Mass	1281.62
IUPAC Name	4-carbazol-9-yl-2-[14-(3,5-diphenylphenyl)-5,11,17-tris(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-yl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaen-8-yl]benzonitrile
SMILES	[2H]c1c([2H])c([2H])c2c(c1[2H])c1c([2H])c([2H])c([2H])c([2H])c1n2-c1ccc2c(c1)N(c1cc(-c3ccccc3)cc(-c3ccccc3)c1)c1cc(-n3c4c([2H])c([2H])c([2H])c([2H])c4c4c([2H])c([2H])c([2H])c([2H])c43)cc3c1B2c1ccc(-n2c4c([2H])c([2H])c([2H])c([2H])c4c4c([2H])c([2H])c([2H])c([2H])c42)cc1N3c1cc(-n2c3ccccc3c3ccccc32)ccc1C#N
InChI	InChI=1S/C91H56BN7/c93-57-60-43-44-63(94-78-35-15-7-27-68(78)69-28-8-16-36-79(69)94)52-86(60)99-88-54-65(96-82-39-19-11-31-72(82)73-32-12-20-40-83(73)96)46-48-77(88)92-76-47-45-64(95-80-37-17-9-29-70(80)71-30-10-18-38-81(71)95)53-87(76)98(66-50-61(58-23-3-1-4-24-58)49-62(51-66)59-25-5-2-6-26-59)89-55-67(56-90(99)91(89)92)97-84-41-21-13-33-74(84)75-34-14-22-42-85(75)97/h1-56H/i9D,10D,11D,12D,13D,14D,17D,18D,19D,20D,21D,22D,29D,30D,31D,32D,33D,34D,37D,38D,39D,40D,41D,42D
InChIKey	IKSJFCSUOHKTLM-ZFOSWNPOSA-N
XLogP	21.36
TPSA	49.99 Å²
H-Bond Donors
H-Bond Acceptors	7
Rotatable Bonds	8
Heavy Atoms	99
Complexity	—

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1282.46
LogP ≤ 5	21.36
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

What is the IUPAC name of 4-carbazol-9-yl-2-[14-(3,5-diphenylphenyl)-5,11,17-tris(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-yl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaen-8-yl]benzonitrile?

The IUPAC name of 4-carbazol-9-yl-2-[14-(3,5-diphenylphenyl)-5,11,17-tris(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-yl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaen-8-yl]benzonitrile (CID 176649325) is 4-carbazol-9-yl-2-[14-(3,5-diphenylphenyl)-5,11,17-tris(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-yl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaen-8-yl]benzonitrile.

What is the SMILES notation for 4-carbazol-9-yl-2-[14-(3,5-diphenylphenyl)-5,11,17-tris(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-yl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaen-8-yl]benzonitrile?

The canonical SMILES for 4-carbazol-9-yl-2-[14-(3,5-diphenylphenyl)-5,11,17-tris(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-yl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaen-8-yl]benzonitrile is [2H]c1c([2H])c([2H])c2c(c1[2H])c1c([2H])c([2H])c([2H])c([2H])c1n2-c1ccc2c(c1)N(c1cc(-c3ccccc3)cc(-c3ccccc3)c1)c1cc(-n3c4c([2H])c([2H])c([2H])c([2H])c4c4c([2H])c([2H])c([2H])c([2H])c43)cc3c1B2c1ccc(-n2c4c([2H])c([2H])c([2H])c([2H])c4c4c([2H])c([2H])c([2H])c([2H])c42)cc1N3c1cc(-n2c3ccccc3c3ccccc32)ccc1C#N.

What is the InChIKey of 4-carbazol-9-yl-2-[14-(3,5-diphenylphenyl)-5,11,17-tris(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-yl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaen-8-yl]benzonitrile?

The InChIKey is IKSJFCSUOHKTLM-ZFOSWNPOSA-N. The full InChI is InChI=1S/C91H56BN7/c93-57-60-43-44-63(94-78-35-15-7-27-68(78)69-28-8-16-36-79(69)94)52-86(60)99-88-54-65(96-82-39-19-11-31-72(82)73-32-12-20-40-83(73)96)46-48-77(88)92-76-47-45-64(95-80-37-17-9-29-70(80)71-30-10-18-38-81(71)95)53-87(76)98(66-50-61(58-23-3-1-4-24-58)49-62(51-66)59-25-5-2-6-26-59)89-55-67(56-90(99)91(89)92)97-84-41-21-13-33-74(84)75-34-14-22-42-85(75)97/h1-56H/i9D,10D,11D,12D,13D,14D,17D,18D,19D,20D,21D,22D,29D,30D,31D,32D,33D,34D,37D,38D,39D,40D,41D,42D.

What are the key properties of 4-carbazol-9-yl-2-[14-(3,5-diphenylphenyl)-5,11,17-tris(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-yl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaen-8-yl]benzonitrile?

4-carbazol-9-yl-2-[14-(3,5-diphenylphenyl)-5,11,17-tris(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-yl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaen-8-yl]benzonitrile has a molecular weight of 1282.46 g/mol, XLogP of 21.36, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-carbazol-9-yl-2-[14-(3,5-diphenylphenyl)-5,11,17-tris(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-yl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaen-8-yl]benzonitrile is sourced from PubChem (CID 176649325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).