11-tert-butyl-8-[4-tert-butyl-2-phenyl-6-(3-phenylphenyl)phenyl]-5,17-bis(1,2,3,4,6,7,8-heptadeuterio-5-phenylcarbazol-9-yl)-14-[2-phenanthren-9-yl-6-(3-phenylphenyl)phenyl]-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

C118H87BN4 — CID 176650328

About 11-tert-butyl-8-[4-tert-butyl-2-phenyl-6-(3-phenylphenyl)phenyl]-5,17-bis(1,2,3,4,6,7,8-heptadeuterio-5-phenylcarbazol-9-yl)-14-[2-phenanthren-9-yl-6-(3-phenylphenyl)phenyl]-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

11-tert-butyl-8-[4-tert-butyl-2-phenyl-6-(3-phenylphenyl)phenyl]-5,17-bis(1,2,3,4,6,7,8-heptadeuterio-5-phenylcarbazol-9-yl)-14-[2-phenanthren-9-yl-6-(3-phenylphenyl)phenyl]-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 176650328) has the molecular formula C118H87BN4 and a molecular weight of 1585.92 g/mol. Its IUPAC name is 11-tert-butyl-8-[4-tert-butyl-2-phenyl-6-(3-phenylphenyl)phenyl]-5,17-bis(1,2,3,4,6,7,8-heptadeuterio-5-phenylcarbazol-9-yl)-14-[2-phenanthren-9-yl-6-(3-phenylphenyl)phenyl]-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: 11-tert-butyl-8-[4-tert-butyl-2-phenyl-6-(3-phenylphenyl)phenyl]-5,17-bis(1,2,3,4,6,7,8-heptadeuterio-5-phenylcarbazol-9-yl)-14-[2-phenanthren-9-yl-6-(3-phenylphenyl)phenyl]-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: 176650328
• Molecular Formula: C118H87BN4
• Molecular Weight: 1585.92 g/mol
• Exact Mass: 1584.79
• IUPAC Name: 11-tert-butyl-8-[4-tert-butyl-2-phenyl-6-(3-phenylphenyl)phenyl]-5,17-bis(1,2,3,4,6,7,8-heptadeuterio-5-phenylcarbazol-9-yl)-14-[2-phenanthren-9-yl-6-(3-phenylphenyl)phenyl]-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: [2H]c1c([2H])c([2H])c2c(c1[2H])c1c(-c3ccccc3)c([2H])c([2H])c([2H])c1n2-c1ccc2c(c1)N(c1c(-c3ccccc3)cc(C(C)(C)C)cc1-c1cccc(-c3ccccc3)c1)c1cc(C(C)(C)C)cc3c1B2c1ccc(-n2c4c([2H])c([2H])c([2H])c([2H])c4c4c(-c5ccccc5)c([2H])c([2H])c([2H])c42)cc1N3c1c(-c2cccc(-c3ccccc3)c2)cccc1-c1cc2ccccc2c2ccccc12
• InChI: InChI=1S/C118H87BN4/c1-117(2,3)86-70-99(80-43-20-11-21-44-80)116(100(71-86)84-49-31-47-82(68-84)77-37-14-8-15-38-77)123-109-75-89(121-105-60-29-27-54-98(105)113-92(56-34-62-107(113)121)79-41-18-10-19-42-79)64-66-103(109)119-102-65-63-88(120-104-59-28-26-53-97(104)112-91(55-33-61-106(112)120)78-39-16-9-17-40-78)74-108(102)122(110-72-87(118(4,5)6)73-111(123)114(110)119)115-93(83-48-30-46-81(67-83)76-35-12-7-13-36-76)57-32-58-96(115)101-69-85-45-22-23-50-90(85)94-51-24-25-52-95(94)101/h7-75H,1-6H3/i26D,27D,28D,29D,33D,34D,53D,54D,55D,56D,59D,60D,61D,62D
• InChIKey: OBCJEQBRQLUTCB-DBNQZNROSA-N
• XLogP: 30.20
• TPSA: 16.34 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 12
• Heavy Atoms: 123
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1585.92
LogP ≤ 5	30.20
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

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 11-tert-butyl-8-[4-tert-butyl-2-phenyl-6-(3-phenylphenyl)phenyl]-5,17-bis(1,2,3,4,6,7,8-heptadeuterio-5-phenylcarbazol-9-yl)-14-[2-phenanthren-9-yl-6-(3-phenylphenyl)phenyl]-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 11-tert-butyl-8-[4-tert-butyl-2-phenyl-6-(3-phenylphenyl)phenyl]-5,17-bis(1,2,3,4,6,7,8-heptadeuterio-5-phenylcarbazol-9-yl)-14-[2-phenanthren-9-yl-6-(3-phenylphenyl)phenyl]-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 176650328) is 11-tert-butyl-8-[4-tert-butyl-2-phenyl-6-(3-phenylphenyl)phenyl]-5,17-bis(1,2,3,4,6,7,8-heptadeuterio-5-phenylcarbazol-9-yl)-14-[2-phenanthren-9-yl-6-(3-phenylphenyl)phenyl]-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 11-tert-butyl-8-[4-tert-butyl-2-phenyl-6-(3-phenylphenyl)phenyl]-5,17-bis(1,2,3,4,6,7,8-heptadeuterio-5-phenylcarbazol-9-yl)-14-[2-phenanthren-9-yl-6-(3-phenylphenyl)phenyl]-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 11-tert-butyl-8-[4-tert-butyl-2-phenyl-6-(3-phenylphenyl)phenyl]-5,17-bis(1,2,3,4,6,7,8-heptadeuterio-5-phenylcarbazol-9-yl)-14-[2-phenanthren-9-yl-6-(3-phenylphenyl)phenyl]-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 [2H]c1c([2H])c([2H])c2c(c1[2H])c1c(-c3ccccc3)c([2H])c([2H])c([2H])c1n2-c1ccc2c(c1)N(c1c(-c3ccccc3)cc(C(C)(C)C)cc1-c1cccc(-c3ccccc3)c1)c1cc(C(C)(C)C)cc3c1B2c1ccc(-n2c4c([2H])c([2H])c([2H])c([2H])c4c4c(-c5ccccc5)c([2H])c([2H])c([2H])c42)cc1N3c1c(-c2cccc(-c3ccccc3)c2)cccc1-c1cc2ccccc2c2ccccc12.

What is the InChIKey of 11-tert-butyl-8-[4-tert-butyl-2-phenyl-6-(3-phenylphenyl)phenyl]-5,17-bis(1,2,3,4,6,7,8-heptadeuterio-5-phenylcarbazol-9-yl)-14-[2-phenanthren-9-yl-6-(3-phenylphenyl)phenyl]-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 OBCJEQBRQLUTCB-DBNQZNROSA-N. The full InChI is InChI=1S/C118H87BN4/c1-117(2,3)86-70-99(80-43-20-11-21-44-80)116(100(71-86)84-49-31-47-82(68-84)77-37-14-8-15-38-77)123-109-75-89(121-105-60-29-27-54-98(105)113-92(56-34-62-107(113)121)79-41-18-10-19-42-79)64-66-103(109)119-102-65-63-88(120-104-59-28-26-53-97(104)112-91(55-33-61-106(112)120)78-39-16-9-17-40-78)74-108(102)122(110-72-87(118(4,5)6)73-111(123)114(110)119)115-93(83-48-30-46-81(67-83)76-35-12-7-13-36-76)57-32-58-96(115)101-69-85-45-22-23-50-90(85)94-51-24-25-52-95(94)101/h7-75H,1-6H3/i26D,27D,28D,29D,33D,34D,53D,54D,55D,56D,59D,60D,61D,62D.

What are the key properties of 11-tert-butyl-8-[4-tert-butyl-2-phenyl-6-(3-phenylphenyl)phenyl]-5,17-bis(1,2,3,4,6,7,8-heptadeuterio-5-phenylcarbazol-9-yl)-14-[2-phenanthren-9-yl-6-(3-phenylphenyl)phenyl]-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?

11-tert-butyl-8-[4-tert-butyl-2-phenyl-6-(3-phenylphenyl)phenyl]-5,17-bis(1,2,3,4,6,7,8-heptadeuterio-5-phenylcarbazol-9-yl)-14-[2-phenanthren-9-yl-6-(3-phenylphenyl)phenyl]-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 1585.92 g/mol, XLogP of 30.20, 12 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 11-tert-butyl-8-[4-tert-butyl-2-phenyl-6-(3-phenylphenyl)phenyl]-5,17-bis(1,2,3,4,6,7,8-heptadeuterio-5-phenylcarbazol-9-yl)-14-[2-phenanthren-9-yl-6-(3-phenylphenyl)phenyl]-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 176650328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).