5,11,17-tris(9-phenylcarbazol-3-yl)-8,14-bis(2,4,6-triphenylphenyl)-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-nonaene

C120H78BN5 — CID 168725848

About 5,11,17-tris(9-phenylcarbazol-3-yl)-8,14-bis(2,4,6-triphenylphenyl)-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-nonaene

5,11,17-tris(9-phenylcarbazol-3-yl)-8,14-bis(2,4,6-triphenylphenyl)-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-nonaene (PubChem CID 168725848) has the molecular formula C120H78BN5 and a molecular weight of 1600.79 g/mol. Its IUPAC name is 5,11,17-tris(9-phenylcarbazol-3-yl)-8,14-bis(2,4,6-triphenylphenyl)-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-nonaene.

Molecular Properties

• Compound Name: 5,11,17-tris(9-phenylcarbazol-3-yl)-8,14-bis(2,4,6-triphenylphenyl)-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-nonaene
• PubChem CID: 168725848
• Molecular Formula: C120H78BN5
• Molecular Weight: 1600.79 g/mol
• Exact Mass: 1599.64
• IUPAC Name: 5,11,17-tris(9-phenylcarbazol-3-yl)-8,14-bis(2,4,6-triphenylphenyl)-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-nonaene
• SMILES: c1ccc(-c2cc(-c3ccccc3)c(N3c4cc(-c5ccc6c(c5)c5ccccc5n6-c5ccccc5)ccc4B4c5ccc(-c6ccc7c(c6)c6ccccc6n7-c6ccccc6)cc5N(c5c(-c6ccccc6)cc(-c6ccccc6)cc5-c5ccccc5)c5cc(-c6ccc7c(c6)c6ccccc6n7-c6ccccc6)cc3c54)c(-c3ccccc3)c2)cc1
• InChI: InChI=1S/C120H78BN5/c1-10-34-79(35-11-1)90-71-99(81-38-14-3-15-39-81)119(100(72-90)82-40-16-4-17-41-82)125-114-75-88(85-60-65-111-103(68-85)96-52-28-31-55-108(96)122(111)93-46-22-7-23-47-93)58-63-106(114)121-107-64-59-89(86-61-66-112-104(69-86)97-53-29-32-56-109(97)123(112)94-48-24-8-25-49-94)76-115(107)126(120-101(83-42-18-5-19-43-83)73-91(80-36-12-2-13-37-80)74-102(120)84-44-20-6-21-45-84)117-78-92(77-116(125)118(117)121)87-62-67-113-105(70-87)98-54-30-33-57-110(98)124(113)95-50-26-9-27-51-95/h1-78H
• InChIKey: DSBXMKZDRUJUCL-UHFFFAOYSA-N
• XLogP: 30.06
• TPSA: 21.27 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 14
• Heavy Atoms: 126
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1600.79
LogP ≤ 5	30.06
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 5,11,17-tris(9-phenylcarbazol-3-yl)-8,14-bis(2,4,6-triphenylphenyl)-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-nonaene?

The IUPAC name of 5,11,17-tris(9-phenylcarbazol-3-yl)-8,14-bis(2,4,6-triphenylphenyl)-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-nonaene (CID 168725848) is 5,11,17-tris(9-phenylcarbazol-3-yl)-8,14-bis(2,4,6-triphenylphenyl)-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-nonaene.

What is the SMILES notation for 5,11,17-tris(9-phenylcarbazol-3-yl)-8,14-bis(2,4,6-triphenylphenyl)-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-nonaene?

The canonical SMILES for 5,11,17-tris(9-phenylcarbazol-3-yl)-8,14-bis(2,4,6-triphenylphenyl)-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-nonaene is c1ccc(-c2cc(-c3ccccc3)c(N3c4cc(-c5ccc6c(c5)c5ccccc5n6-c5ccccc5)ccc4B4c5ccc(-c6ccc7c(c6)c6ccccc6n7-c6ccccc6)cc5N(c5c(-c6ccccc6)cc(-c6ccccc6)cc5-c5ccccc5)c5cc(-c6ccc7c(c6)c6ccccc6n7-c6ccccc6)cc3c54)c(-c3ccccc3)c2)cc1.

What is the InChIKey of 5,11,17-tris(9-phenylcarbazol-3-yl)-8,14-bis(2,4,6-triphenylphenyl)-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-nonaene?

The InChIKey is DSBXMKZDRUJUCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C120H78BN5/c1-10-34-79(35-11-1)90-71-99(81-38-14-3-15-39-81)119(100(72-90)82-40-16-4-17-41-82)125-114-75-88(85-60-65-111-103(68-85)96-52-28-31-55-108(96)122(111)93-46-22-7-23-47-93)58-63-106(114)121-107-64-59-89(86-61-66-112-104(69-86)97-53-29-32-56-109(97)123(112)94-48-24-8-25-49-94)76-115(107)126(120-101(83-42-18-5-19-43-83)73-91(80-36-12-2-13-37-80)74-102(120)84-44-20-6-21-45-84)117-78-92(77-116(125)118(117)121)87-62-67-113-105(70-87)98-54-30-33-57-110(98)124(113)95-50-26-9-27-51-95/h1-78H.

What are the key properties of 5,11,17-tris(9-phenylcarbazol-3-yl)-8,14-bis(2,4,6-triphenylphenyl)-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-nonaene?

5,11,17-tris(9-phenylcarbazol-3-yl)-8,14-bis(2,4,6-triphenylphenyl)-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-nonaene has a molecular weight of 1600.79 g/mol, XLogP of 30.06, 14 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 5,11,17-tris(9-phenylcarbazol-3-yl)-8,14-bis(2,4,6-triphenylphenyl)-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-nonaene is sourced from PubChem (CID 168725848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).