9-[11-carbazol-9-yl-17-(3,5-ditert-butylphenyl)-8,14-bis(3,5-diphenylphenyl)-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-5-yl]-N,N-diphenylcarbazol-3-amine

C104H80BN5 — CID 174136714

About 9-[11-carbazol-9-yl-17-(3,5-ditert-butylphenyl)-8,14-bis(3,5-diphenylphenyl)-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-5-yl]-N,N-diphenylcarbazol-3-amine

9-[11-carbazol-9-yl-17-(3,5-ditert-butylphenyl)-8,14-bis(3,5-diphenylphenyl)-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-5-yl]-N,N-diphenylcarbazol-3-amine (PubChem CID 174136714) has the molecular formula C104H80BN5 and a molecular weight of 1410.63 g/mol. Its IUPAC name is 9-[11-carbazol-9-yl-17-(3,5-ditert-butylphenyl)-8,14-bis(3,5-diphenylphenyl)-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-5-yl]-N,N-diphenylcarbazol-3-amine.

Molecular Properties

• Compound Name: 9-[11-carbazol-9-yl-17-(3,5-ditert-butylphenyl)-8,14-bis(3,5-diphenylphenyl)-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-5-yl]-N,N-diphenylcarbazol-3-amine
• PubChem CID: 174136714
• Molecular Formula: C104H80BN5
• Molecular Weight: 1410.63 g/mol
• Exact Mass: 1409.65
• IUPAC Name: 9-[11-carbazol-9-yl-17-(3,5-ditert-butylphenyl)-8,14-bis(3,5-diphenylphenyl)-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-5-yl]-N,N-diphenylcarbazol-3-amine
• SMILES: CC(C)(C)c1cc(-c2ccc3c(c2)N(c2cc(-c4ccccc4)cc(-c4ccccc4)c2)c2cc(-n4c5ccccc5c5ccccc54)cc4c2B3c2ccc(-n3c5ccccc5c5cc(N(c6ccccc6)c6ccccc6)ccc53)cc2N4c2cc(-c3ccccc3)cc(-c3ccccc3)c2)cc(C(C)(C)C)c1
• InChI: InChI=1S/C104H80BN5/c1-103(2,3)79-57-78(58-80(64-79)104(4,5)6)73-49-52-92-98(63-73)109(85-59-74(69-31-13-7-14-32-69)55-75(60-85)70-33-15-8-16-34-70)100-67-87(108-94-46-28-25-43-88(94)89-44-26-29-47-95(89)108)68-101-102(100)105(92)93-53-50-84(66-99(93)110(101)86-61-76(71-35-17-9-18-36-71)56-77(62-86)72-37-19-10-20-38-72)107-96-48-30-27-45-90(96)91-65-83(51-54-97(91)107)106(81-39-21-11-22-40-81)82-41-23-12-24-42-82/h7-68H,1-6H3
• InChIKey: MDCZCPLLXCVEGO-UHFFFAOYSA-N
• XLogP: 26.36
• TPSA: 19.58 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 12
• Heavy Atoms: 110
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1410.63
LogP ≤ 5	26.36
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 9-[11-carbazol-9-yl-17-(3,5-ditert-butylphenyl)-8,14-bis(3,5-diphenylphenyl)-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-5-yl]-N,N-diphenylcarbazol-3-amine?

The IUPAC name of 9-[11-carbazol-9-yl-17-(3,5-ditert-butylphenyl)-8,14-bis(3,5-diphenylphenyl)-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-5-yl]-N,N-diphenylcarbazol-3-amine (CID 174136714) is 9-[11-carbazol-9-yl-17-(3,5-ditert-butylphenyl)-8,14-bis(3,5-diphenylphenyl)-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-5-yl]-N,N-diphenylcarbazol-3-amine.

What is the SMILES notation for 9-[11-carbazol-9-yl-17-(3,5-ditert-butylphenyl)-8,14-bis(3,5-diphenylphenyl)-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-5-yl]-N,N-diphenylcarbazol-3-amine?

The canonical SMILES for 9-[11-carbazol-9-yl-17-(3,5-ditert-butylphenyl)-8,14-bis(3,5-diphenylphenyl)-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-5-yl]-N,N-diphenylcarbazol-3-amine is CC(C)(C)c1cc(-c2ccc3c(c2)N(c2cc(-c4ccccc4)cc(-c4ccccc4)c2)c2cc(-n4c5ccccc5c5ccccc54)cc4c2B3c2ccc(-n3c5ccccc5c5cc(N(c6ccccc6)c6ccccc6)ccc53)cc2N4c2cc(-c3ccccc3)cc(-c3ccccc3)c2)cc(C(C)(C)C)c1.

What is the InChIKey of 9-[11-carbazol-9-yl-17-(3,5-ditert-butylphenyl)-8,14-bis(3,5-diphenylphenyl)-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-5-yl]-N,N-diphenylcarbazol-3-amine?

The InChIKey is MDCZCPLLXCVEGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C104H80BN5/c1-103(2,3)79-57-78(58-80(64-79)104(4,5)6)73-49-52-92-98(63-73)109(85-59-74(69-31-13-7-14-32-69)55-75(60-85)70-33-15-8-16-34-70)100-67-87(108-94-46-28-25-43-88(94)89-44-26-29-47-95(89)108)68-101-102(100)105(92)93-53-50-84(66-99(93)110(101)86-61-76(71-35-17-9-18-36-71)56-77(62-86)72-37-19-10-20-38-72)107-96-48-30-27-45-90(96)91-65-83(51-54-97(91)107)106(81-39-21-11-22-40-81)82-41-23-12-24-42-82/h7-68H,1-6H3.

What are the key properties of 9-[11-carbazol-9-yl-17-(3,5-ditert-butylphenyl)-8,14-bis(3,5-diphenylphenyl)-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-5-yl]-N,N-diphenylcarbazol-3-amine?

9-[11-carbazol-9-yl-17-(3,5-ditert-butylphenyl)-8,14-bis(3,5-diphenylphenyl)-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-5-yl]-N,N-diphenylcarbazol-3-amine has a molecular weight of 1410.63 g/mol, XLogP of 26.36, 12 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 9-[11-carbazol-9-yl-17-(3,5-ditert-butylphenyl)-8,14-bis(3,5-diphenylphenyl)-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-5-yl]-N,N-diphenylcarbazol-3-amine is sourced from PubChem (CID 174136714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).