5,17-bis[1,2,3,4,5,7,8-heptadeuterio-6-(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-yl)carbazol-9-yl]-11-phenyl-8,14-bis[4-phenyl-2-(4-phenylphenyl)dibenzofuran-1-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

C132H81BN6O2 — CID 177067478

About 5,17-bis[1,2,3,4,5,7,8-heptadeuterio-6-(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-yl)carbazol-9-yl]-11-phenyl-8,14-bis[4-phenyl-2-(4-phenylphenyl)dibenzofuran-1-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

5,17-bis[1,2,3,4,5,7,8-heptadeuterio-6-(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-yl)carbazol-9-yl]-11-phenyl-8,14-bis[4-phenyl-2-(4-phenylphenyl)dibenzofuran-1-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 177067478) has the molecular formula C132H81BN6O2 and a molecular weight of 1824.14 g/mol. Its IUPAC name is 5,17-bis[1,2,3,4,5,7,8-heptadeuterio-6-(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-yl)carbazol-9-yl]-11-phenyl-8,14-bis[4-phenyl-2-(4-phenylphenyl)dibenzofuran-1-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: 5,17-bis[1,2,3,4,5,7,8-heptadeuterio-6-(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-yl)carbazol-9-yl]-11-phenyl-8,14-bis[4-phenyl-2-(4-phenylphenyl)dibenzofuran-1-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: 177067478
• Molecular Formula: C132H81BN6O2
• Molecular Weight: 1824.14 g/mol
• Exact Mass: 1822.84
• IUPAC Name: 5,17-bis[1,2,3,4,5,7,8-heptadeuterio-6-(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-yl)carbazol-9-yl]-11-phenyl-8,14-bis[4-phenyl-2-(4-phenylphenyl)dibenzofuran-1-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(-n3c4c([2H])c([2H])c([2H])c([2H])c4c4c([2H])c([2H])c([2H])c([2H])c43)c([2H])c([2H])c1n2-c1ccc2c(c1)N(c1c(-c3ccc(-c4ccccc4)cc3)cc(-c3ccccc3)c3oc4ccccc4c13)c1cc(-c3ccccc3)cc3c1B2c1ccc(-n2c4c([2H])c([2H])c([2H])c([2H])c4c4c([2H])c(-n5c6c([2H])c([2H])c([2H])c([2H])c6c6c([2H])c([2H])c([2H])c([2H])c65)c([2H])c([2H])c42)cc1N3c1c(-c2ccc(-c3ccccc3)cc2)cc(-c2ccccc2)c2oc3ccccc3c12
• InChI: InChI=1S/C132H81BN6O2/c1-6-32-82(33-7-1)85-58-62-89(63-59-85)104-80-106(87-38-12-4-13-39-87)131-126(102-48-22-30-56-124(102)140-131)129(104)138-120-78-94(136-116-54-28-20-46-100(116)108-76-92(68-72-118(108)136)134-112-50-24-16-42-96(112)97-43-17-25-51-113(97)134)66-70-110(120)133-111-71-67-95(137-117-55-29-21-47-101(117)109-77-93(69-73-119(109)137)135-114-52-26-18-44-98(114)99-45-19-27-53-115(99)135)79-121(111)139(123-75-91(74-122(138)128(123)133)84-36-10-3-11-37-84)130-105(90-64-60-86(61-65-90)83-34-8-2-9-35-83)81-107(88-40-14-5-15-41-88)132-127(130)103-49-23-31-57-125(103)141-132/h1-81H/i16D,17D,18D,19D,20D,21D,24D,25D,26D,27D,28D,29D,42D,43D,44D,45D,46D,47D,50D,51D,52D,53D,54D,55D,68D,69D,72D,73D,76D,77D
• InChIKey: UDPPKFAKMUCGQE-VEAWNHICSA-N
• XLogP: 33.63
• TPSA: 52.48 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 13
• Heavy Atoms: 141
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1824.14
LogP ≤ 5	33.63
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5,17-bis[1,2,3,4,5,7,8-heptadeuterio-6-(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-yl)carbazol-9-yl]-11-phenyl-8,14-bis[4-phenyl-2-(4-phenylphenyl)dibenzofuran-1-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 5,17-bis[1,2,3,4,5,7,8-heptadeuterio-6-(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-yl)carbazol-9-yl]-11-phenyl-8,14-bis[4-phenyl-2-(4-phenylphenyl)dibenzofuran-1-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 177067478) is 5,17-bis[1,2,3,4,5,7,8-heptadeuterio-6-(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-yl)carbazol-9-yl]-11-phenyl-8,14-bis[4-phenyl-2-(4-phenylphenyl)dibenzofuran-1-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 5,17-bis[1,2,3,4,5,7,8-heptadeuterio-6-(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-yl)carbazol-9-yl]-11-phenyl-8,14-bis[4-phenyl-2-(4-phenylphenyl)dibenzofuran-1-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 5,17-bis[1,2,3,4,5,7,8-heptadeuterio-6-(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-yl)carbazol-9-yl]-11-phenyl-8,14-bis[4-phenyl-2-(4-phenylphenyl)dibenzofuran-1-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(-n3c4c([2H])c([2H])c([2H])c([2H])c4c4c([2H])c([2H])c([2H])c([2H])c43)c([2H])c([2H])c1n2-c1ccc2c(c1)N(c1c(-c3ccc(-c4ccccc4)cc3)cc(-c3ccccc3)c3oc4ccccc4c13)c1cc(-c3ccccc3)cc3c1B2c1ccc(-n2c4c([2H])c([2H])c([2H])c([2H])c4c4c([2H])c(-n5c6c([2H])c([2H])c([2H])c([2H])c6c6c([2H])c([2H])c([2H])c([2H])c65)c([2H])c([2H])c42)cc1N3c1c(-c2ccc(-c3ccccc3)cc2)cc(-c2ccccc2)c2oc3ccccc3c12.

What is the InChIKey of 5,17-bis[1,2,3,4,5,7,8-heptadeuterio-6-(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-yl)carbazol-9-yl]-11-phenyl-8,14-bis[4-phenyl-2-(4-phenylphenyl)dibenzofuran-1-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 UDPPKFAKMUCGQE-VEAWNHICSA-N. The full InChI is InChI=1S/C132H81BN6O2/c1-6-32-82(33-7-1)85-58-62-89(63-59-85)104-80-106(87-38-12-4-13-39-87)131-126(102-48-22-30-56-124(102)140-131)129(104)138-120-78-94(136-116-54-28-20-46-100(116)108-76-92(68-72-118(108)136)134-112-50-24-16-42-96(112)97-43-17-25-51-113(97)134)66-70-110(120)133-111-71-67-95(137-117-55-29-21-47-101(117)109-77-93(69-73-119(109)137)135-114-52-26-18-44-98(114)99-45-19-27-53-115(99)135)79-121(111)139(123-75-91(74-122(138)128(123)133)84-36-10-3-11-37-84)130-105(90-64-60-86(61-65-90)83-34-8-2-9-35-83)81-107(88-40-14-5-15-41-88)132-127(130)103-49-23-31-57-125(103)141-132/h1-81H/i16D,17D,18D,19D,20D,21D,24D,25D,26D,27D,28D,29D,42D,43D,44D,45D,46D,47D,50D,51D,52D,53D,54D,55D,68D,69D,72D,73D,76D,77D.

What are the key properties of 5,17-bis[1,2,3,4,5,7,8-heptadeuterio-6-(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-yl)carbazol-9-yl]-11-phenyl-8,14-bis[4-phenyl-2-(4-phenylphenyl)dibenzofuran-1-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?

5,17-bis[1,2,3,4,5,7,8-heptadeuterio-6-(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-yl)carbazol-9-yl]-11-phenyl-8,14-bis[4-phenyl-2-(4-phenylphenyl)dibenzofuran-1-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 1824.14 g/mol, XLogP of 33.63, 13 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 5,17-bis[1,2,3,4,5,7,8-heptadeuterio-6-(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-yl)carbazol-9-yl]-11-phenyl-8,14-bis[4-phenyl-2-(4-phenylphenyl)dibenzofuran-1-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 177067478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).