5,17-bis(3,6-ditert-butylcarbazol-9-yl)-N,N-bis(4-phenylphenyl)-8,14-di(triphenylen-2-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-11-amine

C118H96BN5 — CID 168843366

About 5,17-bis(3,6-ditert-butylcarbazol-9-yl)-N,N-bis(4-phenylphenyl)-8,14-di(triphenylen-2-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-11-amine

5,17-bis(3,6-ditert-butylcarbazol-9-yl)-N,N-bis(4-phenylphenyl)-8,14-di(triphenylen-2-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-11-amine (PubChem CID 168843366) has the molecular formula C118H96BN5 and a molecular weight of 1594.91 g/mol. Its IUPAC name is 5,17-bis(3,6-ditert-butylcarbazol-9-yl)-N,N-bis(4-phenylphenyl)-8,14-di(triphenylen-2-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-11-amine.

Molecular Properties

• Compound Name: 5,17-bis(3,6-ditert-butylcarbazol-9-yl)-N,N-bis(4-phenylphenyl)-8,14-di(triphenylen-2-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-11-amine
• PubChem CID: 168843366
• Molecular Formula: C118H96BN5
• Molecular Weight: 1594.91 g/mol
• Exact Mass: 1593.78
• IUPAC Name: 5,17-bis(3,6-ditert-butylcarbazol-9-yl)-N,N-bis(4-phenylphenyl)-8,14-di(triphenylen-2-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-11-amine
• SMILES: CC(C)(C)c1ccc2c(c1)c1cc(C(C)(C)C)ccc1n2-c1ccc2c(c1)N(c1ccc3c4ccccc4c4ccccc4c3c1)c1cc(N(c3ccc(-c4ccccc4)cc3)c3ccc(-c4ccccc4)cc3)cc3c1B2c1ccc(-n2c4ccc(C(C)(C)C)cc4c4cc(C(C)(C)C)ccc42)cc1N3c1ccc2c3ccccc3c3ccccc3c2c1
• InChI: InChI=1S/C118H96BN5/c1-115(2,3)77-43-59-106-100(63-77)101-64-78(116(4,5)6)44-60-107(101)121(106)85-53-57-104-110(69-85)123(83-51-55-96-92-35-21-19-31-88(92)90-33-23-25-37-94(90)98(96)67-83)112-71-87(120(81-47-39-75(40-48-81)73-27-15-13-16-28-73)82-49-41-76(42-50-82)74-29-17-14-18-30-74)72-113-114(112)119(104)105-58-54-86(122-108-61-45-79(117(7,8)9)65-102(108)103-66-80(118(10,11)12)46-62-109(103)122)70-111(105)124(113)84-52-56-97-93-36-22-20-32-89(93)91-34-24-26-38-95(91)99(97)68-84/h13-72H,1-12H3
• InChIKey: UJSIDVSSNAIADJ-UHFFFAOYSA-N
• XLogP: 30.88
• TPSA: 19.58 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 124
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1594.91
LogP ≤ 5	30.88
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5,17-bis(3,6-ditert-butylcarbazol-9-yl)-N,N-bis(4-phenylphenyl)-8,14-di(triphenylen-2-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-11-amine?

The IUPAC name of 5,17-bis(3,6-ditert-butylcarbazol-9-yl)-N,N-bis(4-phenylphenyl)-8,14-di(triphenylen-2-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-11-amine (CID 168843366) is 5,17-bis(3,6-ditert-butylcarbazol-9-yl)-N,N-bis(4-phenylphenyl)-8,14-di(triphenylen-2-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-11-amine.

What is the SMILES notation for 5,17-bis(3,6-ditert-butylcarbazol-9-yl)-N,N-bis(4-phenylphenyl)-8,14-di(triphenylen-2-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-11-amine?

The canonical SMILES for 5,17-bis(3,6-ditert-butylcarbazol-9-yl)-N,N-bis(4-phenylphenyl)-8,14-di(triphenylen-2-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-11-amine is CC(C)(C)c1ccc2c(c1)c1cc(C(C)(C)C)ccc1n2-c1ccc2c(c1)N(c1ccc3c4ccccc4c4ccccc4c3c1)c1cc(N(c3ccc(-c4ccccc4)cc3)c3ccc(-c4ccccc4)cc3)cc3c1B2c1ccc(-n2c4ccc(C(C)(C)C)cc4c4cc(C(C)(C)C)ccc42)cc1N3c1ccc2c3ccccc3c3ccccc3c2c1.

What is the InChIKey of 5,17-bis(3,6-ditert-butylcarbazol-9-yl)-N,N-bis(4-phenylphenyl)-8,14-di(triphenylen-2-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-11-amine?

The InChIKey is UJSIDVSSNAIADJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C118H96BN5/c1-115(2,3)77-43-59-106-100(63-77)101-64-78(116(4,5)6)44-60-107(101)121(106)85-53-57-104-110(69-85)123(83-51-55-96-92-35-21-19-31-88(92)90-33-23-25-37-94(90)98(96)67-83)112-71-87(120(81-47-39-75(40-48-81)73-27-15-13-16-28-73)82-49-41-76(42-50-82)74-29-17-14-18-30-74)72-113-114(112)119(104)105-58-54-86(122-108-61-45-79(117(7,8)9)65-102(108)103-66-80(118(10,11)12)46-62-109(103)122)70-111(105)124(113)84-52-56-97-93-36-22-20-32-89(93)91-34-24-26-38-95(91)99(97)68-84/h13-72H,1-12H3.

What are the key properties of 5,17-bis(3,6-ditert-butylcarbazol-9-yl)-N,N-bis(4-phenylphenyl)-8,14-di(triphenylen-2-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-11-amine?

5,17-bis(3,6-ditert-butylcarbazol-9-yl)-N,N-bis(4-phenylphenyl)-8,14-di(triphenylen-2-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-11-amine has a molecular weight of 1594.91 g/mol, XLogP of 30.88, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 5,17-bis(3,6-ditert-butylcarbazol-9-yl)-N,N-bis(4-phenylphenyl)-8,14-di(triphenylen-2-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-11-amine is sourced from PubChem (CID 168843366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).