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

C132H115BN4 — CID 176650432

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

8-[4-tert-butyl-2,6-di(phenanthren-2-yl)phenyl]-5,17-bis(3-tert-butyl-1,2,4,5,6,7,8-heptadeuteriocarbazol-9-yl)-14-(4-tert-butyl-2-phenanthren-2-yl-6-phenylphenyl)-11-(3,5-ditert-butylphenyl)-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 176650432) has the molecular formula C132H115BN4 and a molecular weight of 1782.30 g/mol. Its IUPAC name is 8-[4-tert-butyl-2,6-di(phenanthren-2-yl)phenyl]-5,17-bis(3-tert-butyl-1,2,4,5,6,7,8-heptadeuteriocarbazol-9-yl)-14-(4-tert-butyl-2-phenanthren-2-yl-6-phenylphenyl)-11-(3,5-ditert-butylphenyl)-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: 8-[4-tert-butyl-2,6-di(phenanthren-2-yl)phenyl]-5,17-bis(3-tert-butyl-1,2,4,5,6,7,8-heptadeuteriocarbazol-9-yl)-14-(4-tert-butyl-2-phenanthren-2-yl-6-phenylphenyl)-11-(3,5-ditert-butylphenyl)-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: 176650432
• Molecular Formula: C132H115BN4
• Molecular Weight: 1782.30 g/mol
• Exact Mass: 1781.01
• IUPAC Name: 8-[4-tert-butyl-2,6-di(phenanthren-2-yl)phenyl]-5,17-bis(3-tert-butyl-1,2,4,5,6,7,8-heptadeuteriocarbazol-9-yl)-14-(4-tert-butyl-2-phenanthren-2-yl-6-phenylphenyl)-11-(3,5-ditert-butylphenyl)-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([2H])c(C(C)(C)C)c([2H])c([2H])c1n2-c1ccc2c(c1)N(c1c(-c3ccccc3)cc(C(C)(C)C)cc1-c1ccc3c(ccc4ccccc43)c1)c1cc(-c3cc(C(C)(C)C)cc(C(C)(C)C)c3)cc3c1B2c1ccc(-n2c4c([2H])c([2H])c([2H])c([2H])c4c4c([2H])c(C(C)(C)C)c([2H])c([2H])c42)cc1N3c1c(-c2ccc3c(ccc4ccccc43)c2)cc(C(C)(C)C)cc1-c1ccc2c(ccc3ccccc32)c1
• InChI: InChI=1S/C132H115BN4/c1-127(2,3)92-53-62-118-112(72-92)106-40-28-30-42-116(106)134(118)98-55-60-114-120(78-98)136(125-108(80-32-20-19-21-33-80)74-96(131(13,14)15)75-109(125)87-50-57-103-84(64-87)47-44-81-34-22-25-37-100(81)103)122-69-91(90-67-94(129(7,8)9)71-95(68-90)130(10,11)12)70-123-124(122)133(114)115-61-56-99(135-117-43-31-29-41-107(117)113-73-93(128(4,5)6)54-63-119(113)135)79-121(115)137(123)126-110(88-51-58-104-85(65-88)48-45-82-35-23-26-38-101(82)104)76-97(132(16,17)18)77-111(126)89-52-59-105-86(66-89)49-46-83-36-24-27-39-102(83)105/h19-79H,1-18H3/i28D,29D,30D,31D,40D,41D,42D,43D,53D,54D,62D,63D,72D,73D
• InChIKey: XZRYXAXEHIHLER-CFYDJNTQSA-N
• XLogP: 35.00
• TPSA: 16.34 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 9
• Heavy Atoms: 137
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1782.30
LogP ≤ 5	35.00
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 8-[4-tert-butyl-2,6-di(phenanthren-2-yl)phenyl]-5,17-bis(3-tert-butyl-1,2,4,5,6,7,8-heptadeuteriocarbazol-9-yl)-14-(4-tert-butyl-2-phenanthren-2-yl-6-phenylphenyl)-11-(3,5-ditert-butylphenyl)-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 8-[4-tert-butyl-2,6-di(phenanthren-2-yl)phenyl]-5,17-bis(3-tert-butyl-1,2,4,5,6,7,8-heptadeuteriocarbazol-9-yl)-14-(4-tert-butyl-2-phenanthren-2-yl-6-phenylphenyl)-11-(3,5-ditert-butylphenyl)-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 176650432) is 8-[4-tert-butyl-2,6-di(phenanthren-2-yl)phenyl]-5,17-bis(3-tert-butyl-1,2,4,5,6,7,8-heptadeuteriocarbazol-9-yl)-14-(4-tert-butyl-2-phenanthren-2-yl-6-phenylphenyl)-11-(3,5-ditert-butylphenyl)-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 8-[4-tert-butyl-2,6-di(phenanthren-2-yl)phenyl]-5,17-bis(3-tert-butyl-1,2,4,5,6,7,8-heptadeuteriocarbazol-9-yl)-14-(4-tert-butyl-2-phenanthren-2-yl-6-phenylphenyl)-11-(3,5-ditert-butylphenyl)-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 8-[4-tert-butyl-2,6-di(phenanthren-2-yl)phenyl]-5,17-bis(3-tert-butyl-1,2,4,5,6,7,8-heptadeuteriocarbazol-9-yl)-14-(4-tert-butyl-2-phenanthren-2-yl-6-phenylphenyl)-11-(3,5-ditert-butylphenyl)-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([2H])c(C(C)(C)C)c([2H])c([2H])c1n2-c1ccc2c(c1)N(c1c(-c3ccccc3)cc(C(C)(C)C)cc1-c1ccc3c(ccc4ccccc43)c1)c1cc(-c3cc(C(C)(C)C)cc(C(C)(C)C)c3)cc3c1B2c1ccc(-n2c4c([2H])c([2H])c([2H])c([2H])c4c4c([2H])c(C(C)(C)C)c([2H])c([2H])c42)cc1N3c1c(-c2ccc3c(ccc4ccccc43)c2)cc(C(C)(C)C)cc1-c1ccc2c(ccc3ccccc32)c1.

What is the InChIKey of 8-[4-tert-butyl-2,6-di(phenanthren-2-yl)phenyl]-5,17-bis(3-tert-butyl-1,2,4,5,6,7,8-heptadeuteriocarbazol-9-yl)-14-(4-tert-butyl-2-phenanthren-2-yl-6-phenylphenyl)-11-(3,5-ditert-butylphenyl)-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 XZRYXAXEHIHLER-CFYDJNTQSA-N. The full InChI is InChI=1S/C132H115BN4/c1-127(2,3)92-53-62-118-112(72-92)106-40-28-30-42-116(106)134(118)98-55-60-114-120(78-98)136(125-108(80-32-20-19-21-33-80)74-96(131(13,14)15)75-109(125)87-50-57-103-84(64-87)47-44-81-34-22-25-37-100(81)103)122-69-91(90-67-94(129(7,8)9)71-95(68-90)130(10,11)12)70-123-124(122)133(114)115-61-56-99(135-117-43-31-29-41-107(117)113-73-93(128(4,5)6)54-63-119(113)135)79-121(115)137(123)126-110(88-51-58-104-85(65-88)48-45-82-35-23-26-38-101(82)104)76-97(132(16,17)18)77-111(126)89-52-59-105-86(66-89)49-46-83-36-24-27-39-102(83)105/h19-79H,1-18H3/i28D,29D,30D,31D,40D,41D,42D,43D,53D,54D,62D,63D,72D,73D.

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

8-[4-tert-butyl-2,6-di(phenanthren-2-yl)phenyl]-5,17-bis(3-tert-butyl-1,2,4,5,6,7,8-heptadeuteriocarbazol-9-yl)-14-(4-tert-butyl-2-phenanthren-2-yl-6-phenylphenyl)-11-(3,5-ditert-butylphenyl)-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 1782.30 g/mol, XLogP of 35.00, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 8-[4-tert-butyl-2,6-di(phenanthren-2-yl)phenyl]-5,17-bis(3-tert-butyl-1,2,4,5,6,7,8-heptadeuteriocarbazol-9-yl)-14-(4-tert-butyl-2-phenanthren-2-yl-6-phenylphenyl)-11-(3,5-ditert-butylphenyl)-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 176650432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).