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

C115H85BN4 — CID 176650361

About 11-tert-butyl-8-[4-tert-butyl-2-phenanthren-3-yl-6-(3-phenylphenyl)phenyl]-14-[4-methyl-2-phenanthren-3-yl-6-(3-phenylphenyl)phenyl]-5,17-bis(1,2,3,4,5,6,7,8-octadeuteriocarbazol-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-[4-tert-butyl-2-phenanthren-3-yl-6-(3-phenylphenyl)phenyl]-14-[4-methyl-2-phenanthren-3-yl-6-(3-phenylphenyl)phenyl]-5,17-bis(1,2,3,4,5,6,7,8-octadeuteriocarbazol-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 176650361) has the molecular formula C115H85BN4 and a molecular weight of 1549.88 g/mol. Its IUPAC name is 11-tert-butyl-8-[4-tert-butyl-2-phenanthren-3-yl-6-(3-phenylphenyl)phenyl]-14-[4-methyl-2-phenanthren-3-yl-6-(3-phenylphenyl)phenyl]-5,17-bis(1,2,3,4,5,6,7,8-octadeuteriocarbazol-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-[4-tert-butyl-2-phenanthren-3-yl-6-(3-phenylphenyl)phenyl]-14-[4-methyl-2-phenanthren-3-yl-6-(3-phenylphenyl)phenyl]-5,17-bis(1,2,3,4,5,6,7,8-octadeuteriocarbazol-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: 176650361
• Molecular Formula: C115H85BN4
• Molecular Weight: 1549.88 g/mol
• Exact Mass: 1548.79
• IUPAC Name: 11-tert-butyl-8-[4-tert-butyl-2-phenanthren-3-yl-6-(3-phenylphenyl)phenyl]-14-[4-methyl-2-phenanthren-3-yl-6-(3-phenylphenyl)phenyl]-5,17-bis(1,2,3,4,5,6,7,8-octadeuteriocarbazol-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]c1c([2H])c([2H])c2c(c1[2H])c1c([2H])c([2H])c([2H])c([2H])c1n2-c1ccc2c(c1)N(c1c(-c3cccc(-c4ccccc4)c3)cc(C)cc1-c1ccc3ccc4ccccc4c3c1)c1cc(C(C)(C)C)cc3c1B2c1ccc(-n2c4c([2H])c([2H])c([2H])c([2H])c4c4c([2H])c([2H])c([2H])c([2H])c42)cc1N3c1c(-c2cccc(-c3ccccc3)c2)cc(C(C)(C)C)cc1-c1ccc2ccc3ccccc3c2c1
• InChI: InChI=1S/C115H85BN4/c1-72-60-97(81-36-26-34-79(62-81)73-28-10-8-11-29-73)112(98(61-72)83-54-52-77-50-48-75-32-14-16-38-89(75)95(77)64-83)119-107-70-87(117-103-44-22-18-40-91(103)92-41-19-23-45-104(92)117)56-58-101(107)116-102-59-57-88(118-105-46-24-20-42-93(105)94-43-21-25-47-106(94)118)71-108(102)120(110-69-86(115(5,6)7)68-109(119)111(110)116)113-99(82-37-27-35-80(63-82)74-30-12-9-13-31-74)66-85(114(2,3)4)67-100(113)84-55-53-78-51-49-76-33-15-17-39-90(76)96(78)65-84/h8-71H,1-7H3/i18D,19D,20D,21D,22D,23D,24D,25D,40D,41D,42D,43D,44D,45D,46D,47D
• InChIKey: VNJKMFIULSDQEA-VZHRNEOWSA-N
• XLogP: 29.48
• TPSA: 16.34 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 10
• Heavy Atoms: 120
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1549.88
LogP ≤ 5	29.48
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-phenanthren-3-yl-6-(3-phenylphenyl)phenyl]-14-[4-methyl-2-phenanthren-3-yl-6-(3-phenylphenyl)phenyl]-5,17-bis(1,2,3,4,5,6,7,8-octadeuteriocarbazol-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-[4-tert-butyl-2-phenanthren-3-yl-6-(3-phenylphenyl)phenyl]-14-[4-methyl-2-phenanthren-3-yl-6-(3-phenylphenyl)phenyl]-5,17-bis(1,2,3,4,5,6,7,8-octadeuteriocarbazol-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 176650361) is 11-tert-butyl-8-[4-tert-butyl-2-phenanthren-3-yl-6-(3-phenylphenyl)phenyl]-14-[4-methyl-2-phenanthren-3-yl-6-(3-phenylphenyl)phenyl]-5,17-bis(1,2,3,4,5,6,7,8-octadeuteriocarbazol-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-[4-tert-butyl-2-phenanthren-3-yl-6-(3-phenylphenyl)phenyl]-14-[4-methyl-2-phenanthren-3-yl-6-(3-phenylphenyl)phenyl]-5,17-bis(1,2,3,4,5,6,7,8-octadeuteriocarbazol-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-[4-tert-butyl-2-phenanthren-3-yl-6-(3-phenylphenyl)phenyl]-14-[4-methyl-2-phenanthren-3-yl-6-(3-phenylphenyl)phenyl]-5,17-bis(1,2,3,4,5,6,7,8-octadeuteriocarbazol-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]c1c([2H])c([2H])c2c(c1[2H])c1c([2H])c([2H])c([2H])c([2H])c1n2-c1ccc2c(c1)N(c1c(-c3cccc(-c4ccccc4)c3)cc(C)cc1-c1ccc3ccc4ccccc4c3c1)c1cc(C(C)(C)C)cc3c1B2c1ccc(-n2c4c([2H])c([2H])c([2H])c([2H])c4c4c([2H])c([2H])c([2H])c([2H])c42)cc1N3c1c(-c2cccc(-c3ccccc3)c2)cc(C(C)(C)C)cc1-c1ccc2ccc3ccccc3c2c1.

What is the InChIKey of 11-tert-butyl-8-[4-tert-butyl-2-phenanthren-3-yl-6-(3-phenylphenyl)phenyl]-14-[4-methyl-2-phenanthren-3-yl-6-(3-phenylphenyl)phenyl]-5,17-bis(1,2,3,4,5,6,7,8-octadeuteriocarbazol-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 VNJKMFIULSDQEA-VZHRNEOWSA-N. The full InChI is InChI=1S/C115H85BN4/c1-72-60-97(81-36-26-34-79(62-81)73-28-10-8-11-29-73)112(98(61-72)83-54-52-77-50-48-75-32-14-16-38-89(75)95(77)64-83)119-107-70-87(117-103-44-22-18-40-91(103)92-41-19-23-45-104(92)117)56-58-101(107)116-102-59-57-88(118-105-46-24-20-42-93(105)94-43-21-25-47-106(94)118)71-108(102)120(110-69-86(115(5,6)7)68-109(119)111(110)116)113-99(82-37-27-35-80(63-82)74-30-12-9-13-31-74)66-85(114(2,3)4)67-100(113)84-55-53-78-51-49-76-33-15-17-39-90(76)96(78)65-84/h8-71H,1-7H3/i18D,19D,20D,21D,22D,23D,24D,25D,40D,41D,42D,43D,44D,45D,46D,47D.

What are the key properties of 11-tert-butyl-8-[4-tert-butyl-2-phenanthren-3-yl-6-(3-phenylphenyl)phenyl]-14-[4-methyl-2-phenanthren-3-yl-6-(3-phenylphenyl)phenyl]-5,17-bis(1,2,3,4,5,6,7,8-octadeuteriocarbazol-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-[4-tert-butyl-2-phenanthren-3-yl-6-(3-phenylphenyl)phenyl]-14-[4-methyl-2-phenanthren-3-yl-6-(3-phenylphenyl)phenyl]-5,17-bis(1,2,3,4,5,6,7,8-octadeuteriocarbazol-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 1549.88 g/mol, XLogP of 29.48, 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-[4-tert-butyl-2-phenanthren-3-yl-6-(3-phenylphenyl)phenyl]-14-[4-methyl-2-phenanthren-3-yl-6-(3-phenylphenyl)phenyl]-5,17-bis(1,2,3,4,5,6,7,8-octadeuteriocarbazol-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 176650361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).