11-tert-butyl-8,14-bis(4-tert-butyl-2-phenanthren-9-yl-6-phenylphenyl)-4,6,16,18-tetradeuterio-5,17-bis(1,2,3,4,5,7,8-heptadeuterio-6-phenylcarbazol-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-nonaene

C118H91BN4 — CID 176650587

About 11-tert-butyl-8,14-bis(4-tert-butyl-2-phenanthren-9-yl-6-phenylphenyl)-4,6,16,18-tetradeuterio-5,17-bis(1,2,3,4,5,7,8-heptadeuterio-6-phenylcarbazol-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-nonaene

11-tert-butyl-8,14-bis(4-tert-butyl-2-phenanthren-9-yl-6-phenylphenyl)-4,6,16,18-tetradeuterio-5,17-bis(1,2,3,4,5,7,8-heptadeuterio-6-phenylcarbazol-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-nonaene (PubChem CID 176650587) has the molecular formula C118H91BN4 and a molecular weight of 1593.98 g/mol. Its IUPAC name is 11-tert-butyl-8,14-bis(4-tert-butyl-2-phenanthren-9-yl-6-phenylphenyl)-4,6,16,18-tetradeuterio-5,17-bis(1,2,3,4,5,7,8-heptadeuterio-6-phenylcarbazol-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-nonaene.

Molecular Properties

• Compound Name: 11-tert-butyl-8,14-bis(4-tert-butyl-2-phenanthren-9-yl-6-phenylphenyl)-4,6,16,18-tetradeuterio-5,17-bis(1,2,3,4,5,7,8-heptadeuterio-6-phenylcarbazol-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-nonaene
• PubChem CID: 176650587
• Molecular Formula: C118H91BN4
• Molecular Weight: 1593.98 g/mol
• Exact Mass: 1592.85
• IUPAC Name: 11-tert-butyl-8,14-bis(4-tert-butyl-2-phenanthren-9-yl-6-phenylphenyl)-4,6,16,18-tetradeuterio-5,17-bis(1,2,3,4,5,7,8-heptadeuterio-6-phenylcarbazol-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-nonaene
• SMILES: [2H]c1cc2c(c([2H])c1-n1c3c([2H])c([2H])c([2H])c([2H])c3c3c([2H])c(-c4ccccc4)c([2H])c([2H])c31)N(c1c(-c3ccccc3)cc(C(C)(C)C)cc1-c1cc3ccccc3c3ccccc13)c1cc(C(C)(C)C)cc3c1B2c1cc([2H])c(-n2c4c([2H])c([2H])c([2H])c([2H])c4c4c([2H])c(-c5ccccc5)c([2H])c([2H])c42)c([2H])c1N3c1c(-c2ccccc2)cc(C(C)(C)C)cc1-c1cc2ccccc2c2ccccc12
• InChI: InChI=1S/C118H91BN4/c1-116(2,3)82-66-95(76-38-18-12-19-39-76)114(101(68-82)97-64-80-42-22-24-44-87(80)89-46-26-28-48-91(89)97)122-109-72-85(120-105-52-32-30-50-93(105)99-62-78(54-60-107(99)120)74-34-14-10-15-35-74)56-58-103(109)119-104-59-57-86(121-106-53-33-31-51-94(106)100-63-79(55-61-108(100)121)75-36-16-11-17-37-75)73-110(104)123(112-71-84(118(7,8)9)70-111(122)113(112)119)115-96(77-40-20-13-21-41-77)67-83(117(4,5)6)69-102(115)98-65-81-43-23-25-45-88(81)90-47-27-29-49-92(90)98/h10-73H,1-9H3/i30D,31D,32D,33D,50D,51D,52D,53D,54D,55D,56D,57D,60D,61D,62D,63D,72D,73D
• InChIKey: VRNIORGEMHPWDD-KZWREEBVSA-N
• XLogP: 30.47
• TPSA: 16.34 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 10
• Heavy Atoms: 123
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1593.98
LogP ≤ 5	30.47
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-8,14-bis(4-tert-butyl-2-phenanthren-9-yl-6-phenylphenyl)-4,6,16,18-tetradeuterio-5,17-bis(1,2,3,4,5,7,8-heptadeuterio-6-phenylcarbazol-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-nonaene?

The IUPAC name of 11-tert-butyl-8,14-bis(4-tert-butyl-2-phenanthren-9-yl-6-phenylphenyl)-4,6,16,18-tetradeuterio-5,17-bis(1,2,3,4,5,7,8-heptadeuterio-6-phenylcarbazol-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-nonaene (CID 176650587) is 11-tert-butyl-8,14-bis(4-tert-butyl-2-phenanthren-9-yl-6-phenylphenyl)-4,6,16,18-tetradeuterio-5,17-bis(1,2,3,4,5,7,8-heptadeuterio-6-phenylcarbazol-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-nonaene.

What is the SMILES notation for 11-tert-butyl-8,14-bis(4-tert-butyl-2-phenanthren-9-yl-6-phenylphenyl)-4,6,16,18-tetradeuterio-5,17-bis(1,2,3,4,5,7,8-heptadeuterio-6-phenylcarbazol-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-nonaene?

The canonical SMILES for 11-tert-butyl-8,14-bis(4-tert-butyl-2-phenanthren-9-yl-6-phenylphenyl)-4,6,16,18-tetradeuterio-5,17-bis(1,2,3,4,5,7,8-heptadeuterio-6-phenylcarbazol-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-nonaene is [2H]c1cc2c(c([2H])c1-n1c3c([2H])c([2H])c([2H])c([2H])c3c3c([2H])c(-c4ccccc4)c([2H])c([2H])c31)N(c1c(-c3ccccc3)cc(C(C)(C)C)cc1-c1cc3ccccc3c3ccccc13)c1cc(C(C)(C)C)cc3c1B2c1cc([2H])c(-n2c4c([2H])c([2H])c([2H])c([2H])c4c4c([2H])c(-c5ccccc5)c([2H])c([2H])c42)c([2H])c1N3c1c(-c2ccccc2)cc(C(C)(C)C)cc1-c1cc2ccccc2c2ccccc12.

What is the InChIKey of 11-tert-butyl-8,14-bis(4-tert-butyl-2-phenanthren-9-yl-6-phenylphenyl)-4,6,16,18-tetradeuterio-5,17-bis(1,2,3,4,5,7,8-heptadeuterio-6-phenylcarbazol-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-nonaene?

The InChIKey is VRNIORGEMHPWDD-KZWREEBVSA-N. The full InChI is InChI=1S/C118H91BN4/c1-116(2,3)82-66-95(76-38-18-12-19-39-76)114(101(68-82)97-64-80-42-22-24-44-87(80)89-46-26-28-48-91(89)97)122-109-72-85(120-105-52-32-30-50-93(105)99-62-78(54-60-107(99)120)74-34-14-10-15-35-74)56-58-103(109)119-104-59-57-86(121-106-53-33-31-51-94(106)100-63-79(55-61-108(100)121)75-36-16-11-17-37-75)73-110(104)123(112-71-84(118(7,8)9)70-111(122)113(112)119)115-96(77-40-20-13-21-41-77)67-83(117(4,5)6)69-102(115)98-65-81-43-23-25-45-88(81)90-47-27-29-49-92(90)98/h10-73H,1-9H3/i30D,31D,32D,33D,50D,51D,52D,53D,54D,55D,56D,57D,60D,61D,62D,63D,72D,73D.

What are the key properties of 11-tert-butyl-8,14-bis(4-tert-butyl-2-phenanthren-9-yl-6-phenylphenyl)-4,6,16,18-tetradeuterio-5,17-bis(1,2,3,4,5,7,8-heptadeuterio-6-phenylcarbazol-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-nonaene?

11-tert-butyl-8,14-bis(4-tert-butyl-2-phenanthren-9-yl-6-phenylphenyl)-4,6,16,18-tetradeuterio-5,17-bis(1,2,3,4,5,7,8-heptadeuterio-6-phenylcarbazol-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-nonaene has a molecular weight of 1593.98 g/mol, XLogP of 30.47, 10 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 11-tert-butyl-8,14-bis(4-tert-butyl-2-phenanthren-9-yl-6-phenylphenyl)-4,6,16,18-tetradeuterio-5,17-bis(1,2,3,4,5,7,8-heptadeuterio-6-phenylcarbazol-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-nonaene is sourced from PubChem (CID 176650587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).