11-tert-butyl-8,14-bis[4-tert-butyl-2-(3-cyclohexylphenyl)-6-phenylphenyl]-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

C102H95BN4 — CID 171721462

About 11-tert-butyl-8,14-bis[4-tert-butyl-2-(3-cyclohexylphenyl)-6-phenylphenyl]-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-8,14-bis[4-tert-butyl-2-(3-cyclohexylphenyl)-6-phenylphenyl]-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 171721462) has the molecular formula C102H95BN4 and a molecular weight of 1403.82 g/mol. Its IUPAC name is 11-tert-butyl-8,14-bis[4-tert-butyl-2-(3-cyclohexylphenyl)-6-phenylphenyl]-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-8,14-bis[4-tert-butyl-2-(3-cyclohexylphenyl)-6-phenylphenyl]-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: 171721462
• Molecular Formula: C102H95BN4
• Molecular Weight: 1403.82 g/mol
• Exact Mass: 1402.87
• IUPAC Name: 11-tert-butyl-8,14-bis[4-tert-butyl-2-(3-cyclohexylphenyl)-6-phenylphenyl]-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(-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([2H])c([2H])c([2H])c([2H])c42)cc1N3c1c(-c2ccccc2)cc(C(C)(C)C)cc1-c1cccc(C2CCCCC2)c1
• InChI: InChI=1S/C102H95BN4/c1-100(2,3)74-58-83(68-36-18-12-19-37-68)98(85(60-74)72-42-30-40-70(56-72)66-32-14-10-15-33-66)106-93-64-77(104-89-48-26-22-44-79(89)80-45-23-27-49-90(80)104)52-54-87(93)103-88-55-53-78(105-91-50-28-24-46-81(91)82-47-25-29-51-92(82)105)65-94(88)107(96-63-76(102(7,8)9)62-95(106)97(96)103)99-84(69-38-20-13-21-39-69)59-75(101(4,5)6)61-86(99)73-43-31-41-71(57-73)67-34-16-11-17-35-67/h12-13,18-31,36-67H,10-11,14-17,32-35H2,1-9H3/i22D,23D,24D,25D,26D,27D,28D,29D,44D,45D,46D,47D,48D,49D,50D,51D
• InChIKey: MIDZIXJZQPMFPX-XTWCXJLTSA-N
• XLogP: 26.62
• TPSA: 16.34 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 10
• Heavy Atoms: 107
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1403.82
LogP ≤ 5	26.62
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 11-tert-butyl-8,14-bis[4-tert-butyl-2-(3-cyclohexylphenyl)-6-phenylphenyl]-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-8,14-bis[4-tert-butyl-2-(3-cyclohexylphenyl)-6-phenylphenyl]-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 171721462) is 11-tert-butyl-8,14-bis[4-tert-butyl-2-(3-cyclohexylphenyl)-6-phenylphenyl]-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-8,14-bis[4-tert-butyl-2-(3-cyclohexylphenyl)-6-phenylphenyl]-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-8,14-bis[4-tert-butyl-2-(3-cyclohexylphenyl)-6-phenylphenyl]-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(-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([2H])c([2H])c([2H])c([2H])c42)cc1N3c1c(-c2ccccc2)cc(C(C)(C)C)cc1-c1cccc(C2CCCCC2)c1.

What is the InChIKey of 11-tert-butyl-8,14-bis[4-tert-butyl-2-(3-cyclohexylphenyl)-6-phenylphenyl]-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 MIDZIXJZQPMFPX-XTWCXJLTSA-N. The full InChI is InChI=1S/C102H95BN4/c1-100(2,3)74-58-83(68-36-18-12-19-37-68)98(85(60-74)72-42-30-40-70(56-72)66-32-14-10-15-33-66)106-93-64-77(104-89-48-26-22-44-79(89)80-45-23-27-49-90(80)104)52-54-87(93)103-88-55-53-78(105-91-50-28-24-46-81(91)82-47-25-29-51-92(82)105)65-94(88)107(96-63-76(102(7,8)9)62-95(106)97(96)103)99-84(69-38-20-13-21-39-69)59-75(101(4,5)6)61-86(99)73-43-31-41-71(57-73)67-34-16-11-17-35-67/h12-13,18-31,36-67H,10-11,14-17,32-35H2,1-9H3/i22D,23D,24D,25D,26D,27D,28D,29D,44D,45D,46D,47D,48D,49D,50D,51D.

What are the key properties of 11-tert-butyl-8,14-bis[4-tert-butyl-2-(3-cyclohexylphenyl)-6-phenylphenyl]-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-8,14-bis[4-tert-butyl-2-(3-cyclohexylphenyl)-6-phenylphenyl]-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 1403.82 g/mol, XLogP of 26.62, 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-(3-cyclohexylphenyl)-6-phenylphenyl]-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 171721462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).