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

C126H91BN4 — CID 176650559

About 11-tert-butyl-8-(4-tert-butyl-2,6-diphenylphenyl)-5,17-bis[1,2,3,4,5,6,8-heptadeuterio-7-(3-phenylphenyl)carbazol-9-yl]-14-[3,4,5-trideuterio-2,6-di(phenanthren-9-yl)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-2,6-diphenylphenyl)-5,17-bis[1,2,3,4,5,6,8-heptadeuterio-7-(3-phenylphenyl)carbazol-9-yl]-14-[3,4,5-trideuterio-2,6-di(phenanthren-9-yl)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 176650559) has the molecular formula C126H91BN4 and a molecular weight of 1689.06 g/mol. Its IUPAC name is 11-tert-butyl-8-(4-tert-butyl-2,6-diphenylphenyl)-5,17-bis[1,2,3,4,5,6,8-heptadeuterio-7-(3-phenylphenyl)carbazol-9-yl]-14-[3,4,5-trideuterio-2,6-di(phenanthren-9-yl)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-2,6-diphenylphenyl)-5,17-bis[1,2,3,4,5,6,8-heptadeuterio-7-(3-phenylphenyl)carbazol-9-yl]-14-[3,4,5-trideuterio-2,6-di(phenanthren-9-yl)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: 176650559
• Molecular Formula: C126H91BN4
• Molecular Weight: 1689.06 g/mol
• Exact Mass: 1687.84
• IUPAC Name: 11-tert-butyl-8-(4-tert-butyl-2,6-diphenylphenyl)-5,17-bis[1,2,3,4,5,6,8-heptadeuterio-7-(3-phenylphenyl)carbazol-9-yl]-14-[3,4,5-trideuterio-2,6-di(phenanthren-9-yl)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(-c2cc3ccccc3c3ccccc23)c(N2c3cc(-n4c5c([2H])c([2H])c([2H])c([2H])c5c5c([2H])c([2H])c(-c6cccc(-c7ccccc7)c6)c([2H])c54)ccc3B3c4ccc(-n5c6c([2H])c([2H])c([2H])c([2H])c6c6c([2H])c([2H])c(-c7cccc(-c8ccccc8)c7)c([2H])c65)cc4N(c4c(-c5ccccc5)cc(C(C)(C)C)cc4-c4ccccc4)c4cc(C(C)(C)C)cc2c43)c(-c2cc3ccccc3c3ccccc23)c1[2H]
• InChI: InChI=1S/C126H91BN4/c1-125(2,3)92-74-108(82-38-15-9-16-39-82)124(109(75-92)83-40-17-10-18-41-83)131-119-79-95(129-115-59-30-28-55-103(115)105-65-61-89(73-117(105)129)87-47-32-45-85(69-87)81-36-13-8-14-37-81)63-67-113(119)127-112-66-62-94(128-114-58-29-27-54-102(114)104-64-60-88(72-116(104)128)86-46-31-44-84(68-86)80-34-11-7-12-35-80)78-118(112)130(120-76-93(126(4,5)6)77-121(131)122(120)127)123-106(110-70-90-42-19-21-48-96(90)98-50-23-25-52-100(98)110)56-33-57-107(123)111-71-91-43-20-22-49-97(91)99-51-24-26-53-101(99)111/h7-79H,1-6H3/i27D,28D,29D,30D,33D,54D,55D,56D,57D,58D,59D,60D,61D,64D,65D,72D,73D
• InChIKey: MOBFTXWTPZTFTF-DTBKSWLRSA-N
• XLogP: 32.51
• TPSA: 16.34 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 12
• Heavy Atoms: 131
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1689.06
LogP ≤ 5	32.51
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-2,6-diphenylphenyl)-5,17-bis[1,2,3,4,5,6,8-heptadeuterio-7-(3-phenylphenyl)carbazol-9-yl]-14-[3,4,5-trideuterio-2,6-di(phenanthren-9-yl)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-2,6-diphenylphenyl)-5,17-bis[1,2,3,4,5,6,8-heptadeuterio-7-(3-phenylphenyl)carbazol-9-yl]-14-[3,4,5-trideuterio-2,6-di(phenanthren-9-yl)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 176650559) is 11-tert-butyl-8-(4-tert-butyl-2,6-diphenylphenyl)-5,17-bis[1,2,3,4,5,6,8-heptadeuterio-7-(3-phenylphenyl)carbazol-9-yl]-14-[3,4,5-trideuterio-2,6-di(phenanthren-9-yl)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-2,6-diphenylphenyl)-5,17-bis[1,2,3,4,5,6,8-heptadeuterio-7-(3-phenylphenyl)carbazol-9-yl]-14-[3,4,5-trideuterio-2,6-di(phenanthren-9-yl)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-2,6-diphenylphenyl)-5,17-bis[1,2,3,4,5,6,8-heptadeuterio-7-(3-phenylphenyl)carbazol-9-yl]-14-[3,4,5-trideuterio-2,6-di(phenanthren-9-yl)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(-c2cc3ccccc3c3ccccc23)c(N2c3cc(-n4c5c([2H])c([2H])c([2H])c([2H])c5c5c([2H])c([2H])c(-c6cccc(-c7ccccc7)c6)c([2H])c54)ccc3B3c4ccc(-n5c6c([2H])c([2H])c([2H])c([2H])c6c6c([2H])c([2H])c(-c7cccc(-c8ccccc8)c7)c([2H])c65)cc4N(c4c(-c5ccccc5)cc(C(C)(C)C)cc4-c4ccccc4)c4cc(C(C)(C)C)cc2c43)c(-c2cc3ccccc3c3ccccc23)c1[2H].

What is the InChIKey of 11-tert-butyl-8-(4-tert-butyl-2,6-diphenylphenyl)-5,17-bis[1,2,3,4,5,6,8-heptadeuterio-7-(3-phenylphenyl)carbazol-9-yl]-14-[3,4,5-trideuterio-2,6-di(phenanthren-9-yl)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 MOBFTXWTPZTFTF-DTBKSWLRSA-N. The full InChI is InChI=1S/C126H91BN4/c1-125(2,3)92-74-108(82-38-15-9-16-39-82)124(109(75-92)83-40-17-10-18-41-83)131-119-79-95(129-115-59-30-28-55-103(115)105-65-61-89(73-117(105)129)87-47-32-45-85(69-87)81-36-13-8-14-37-81)63-67-113(119)127-112-66-62-94(128-114-58-29-27-54-102(114)104-64-60-88(72-116(104)128)86-46-31-44-84(68-86)80-34-11-7-12-35-80)78-118(112)130(120-76-93(126(4,5)6)77-121(131)122(120)127)123-106(110-70-90-42-19-21-48-96(90)98-50-23-25-52-100(98)110)56-33-57-107(123)111-71-91-43-20-22-49-97(91)99-51-24-26-53-101(99)111/h7-79H,1-6H3/i27D,28D,29D,30D,33D,54D,55D,56D,57D,58D,59D,60D,61D,64D,65D,72D,73D.

What are the key properties of 11-tert-butyl-8-(4-tert-butyl-2,6-diphenylphenyl)-5,17-bis[1,2,3,4,5,6,8-heptadeuterio-7-(3-phenylphenyl)carbazol-9-yl]-14-[3,4,5-trideuterio-2,6-di(phenanthren-9-yl)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-2,6-diphenylphenyl)-5,17-bis[1,2,3,4,5,6,8-heptadeuterio-7-(3-phenylphenyl)carbazol-9-yl]-14-[3,4,5-trideuterio-2,6-di(phenanthren-9-yl)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 1689.06 g/mol, XLogP of 32.51, 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-2,6-diphenylphenyl)-5,17-bis[1,2,3,4,5,6,8-heptadeuterio-7-(3-phenylphenyl)carbazol-9-yl]-14-[3,4,5-trideuterio-2,6-di(phenanthren-9-yl)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 176650559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).