11-tert-butyl-8,14-bis(4-tert-butyl-2,6-diphenylphenyl)-3,4,6,16,18,19-hexadeuterio-5,17-bis[3,6-di(carbazol-9-yl)-1,2,4,5,7,8-hexadeuteriocarbazol-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

C138H103BN8 — CID 177109028

About 11-tert-butyl-8,14-bis(4-tert-butyl-2,6-diphenylphenyl)-3,4,6,16,18,19-hexadeuterio-5,17-bis[3,6-di(carbazol-9-yl)-1,2,4,5,7,8-hexadeuteriocarbazol-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-2,6-diphenylphenyl)-3,4,6,16,18,19-hexadeuterio-5,17-bis[3,6-di(carbazol-9-yl)-1,2,4,5,7,8-hexadeuteriocarbazol-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 177109028) has the molecular formula C138H103BN8 and a molecular weight of 1902.32 g/mol. Its IUPAC name is 11-tert-butyl-8,14-bis(4-tert-butyl-2,6-diphenylphenyl)-3,4,6,16,18,19-hexadeuterio-5,17-bis[3,6-di(carbazol-9-yl)-1,2,4,5,7,8-hexadeuteriocarbazol-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-2,6-diphenylphenyl)-3,4,6,16,18,19-hexadeuterio-5,17-bis[3,6-di(carbazol-9-yl)-1,2,4,5,7,8-hexadeuteriocarbazol-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: 177109028
• Molecular Formula: C138H103BN8
• Molecular Weight: 1902.32 g/mol
• Exact Mass: 1900.95
• IUPAC Name: 11-tert-butyl-8,14-bis(4-tert-butyl-2,6-diphenylphenyl)-3,4,6,16,18,19-hexadeuterio-5,17-bis[3,6-di(carbazol-9-yl)-1,2,4,5,7,8-hexadeuteriocarbazol-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(-n2c3c([2H])c([2H])c(-n4c5ccccc5c5ccccc54)c([2H])c3c3c([2H])c(-n4c5ccccc5c5ccccc54)c([2H])c([2H])c32)c([2H])c2c1B1c3c(cc(C(C)(C)C)cc3N(c3c(-c4ccccc4)cc(C(C)(C)C)cc3-c3ccccc3)c3c([2H])c(-n4c5c([2H])c([2H])c(-n6c7ccccc7c7ccccc76)c([2H])c5c5c([2H])c(-n6c7ccccc7c7ccccc76)c([2H])c([2H])c54)c([2H])c([2H])c31)N2c1c(-c2ccccc2)cc(C(C)(C)C)cc1-c1ccccc1
• InChI: InChI=1S/C138H103BN8/c1-136(2,3)90-74-107(86-38-14-10-15-39-86)134(108(75-90)87-40-16-11-17-41-87)146-129-84-97(144-125-70-64-93(140-117-54-30-22-46-99(117)100-47-23-31-55-118(100)140)80-111(125)112-81-94(65-71-126(112)144)141-119-56-32-24-48-101(119)102-49-25-33-57-120(102)141)62-68-115(129)139-116-69-63-98(85-130(116)147(132-79-92(138(7,8)9)78-131(146)133(132)139)135-109(88-42-18-12-19-43-88)76-91(137(4,5)6)77-110(135)89-44-20-13-21-45-89)145-127-72-66-95(142-121-58-34-26-50-103(121)104-51-27-35-59-122(104)142)82-113(127)114-83-96(67-73-128(114)145)143-123-60-36-28-52-105(123)106-53-29-37-61-124(106)143/h10-85H,1-9H3/i62D,63D,64D,65D,66D,67D,68D,69D,70D,71D,72D,73D,80D,81D,82D,83D,84D,85D
• InChIKey: OGAFPKYVYSQTNX-BXFQWFEHSA-N
• XLogP: 34.91
• TPSA: 36.06 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 12
• Heavy Atoms: 147
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1902.32
LogP ≤ 5	34.91
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 11-tert-butyl-8,14-bis(4-tert-butyl-2,6-diphenylphenyl)-3,4,6,16,18,19-hexadeuterio-5,17-bis[3,6-di(carbazol-9-yl)-1,2,4,5,7,8-hexadeuteriocarbazol-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-2,6-diphenylphenyl)-3,4,6,16,18,19-hexadeuterio-5,17-bis[3,6-di(carbazol-9-yl)-1,2,4,5,7,8-hexadeuteriocarbazol-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 177109028) is 11-tert-butyl-8,14-bis(4-tert-butyl-2,6-diphenylphenyl)-3,4,6,16,18,19-hexadeuterio-5,17-bis[3,6-di(carbazol-9-yl)-1,2,4,5,7,8-hexadeuteriocarbazol-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-2,6-diphenylphenyl)-3,4,6,16,18,19-hexadeuterio-5,17-bis[3,6-di(carbazol-9-yl)-1,2,4,5,7,8-hexadeuteriocarbazol-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-2,6-diphenylphenyl)-3,4,6,16,18,19-hexadeuterio-5,17-bis[3,6-di(carbazol-9-yl)-1,2,4,5,7,8-hexadeuteriocarbazol-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(-n2c3c([2H])c([2H])c(-n4c5ccccc5c5ccccc54)c([2H])c3c3c([2H])c(-n4c5ccccc5c5ccccc54)c([2H])c([2H])c32)c([2H])c2c1B1c3c(cc(C(C)(C)C)cc3N(c3c(-c4ccccc4)cc(C(C)(C)C)cc3-c3ccccc3)c3c([2H])c(-n4c5c([2H])c([2H])c(-n6c7ccccc7c7ccccc76)c([2H])c5c5c([2H])c(-n6c7ccccc7c7ccccc76)c([2H])c([2H])c54)c([2H])c([2H])c31)N2c1c(-c2ccccc2)cc(C(C)(C)C)cc1-c1ccccc1.

What is the InChIKey of 11-tert-butyl-8,14-bis(4-tert-butyl-2,6-diphenylphenyl)-3,4,6,16,18,19-hexadeuterio-5,17-bis[3,6-di(carbazol-9-yl)-1,2,4,5,7,8-hexadeuteriocarbazol-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 OGAFPKYVYSQTNX-BXFQWFEHSA-N. The full InChI is InChI=1S/C138H103BN8/c1-136(2,3)90-74-107(86-38-14-10-15-39-86)134(108(75-90)87-40-16-11-17-41-87)146-129-84-97(144-125-70-64-93(140-117-54-30-22-46-99(117)100-47-23-31-55-118(100)140)80-111(125)112-81-94(65-71-126(112)144)141-119-56-32-24-48-101(119)102-49-25-33-57-120(102)141)62-68-115(129)139-116-69-63-98(85-130(116)147(132-79-92(138(7,8)9)78-131(146)133(132)139)135-109(88-42-18-12-19-43-88)76-91(137(4,5)6)77-110(135)89-44-20-13-21-45-89)145-127-72-66-95(142-121-58-34-26-50-103(121)104-51-27-35-59-122(104)142)82-113(127)114-83-96(67-73-128(114)145)143-123-60-36-28-52-105(123)106-53-29-37-61-124(106)143/h10-85H,1-9H3/i62D,63D,64D,65D,66D,67D,68D,69D,70D,71D,72D,73D,80D,81D,82D,83D,84D,85D.

What are the key properties of 11-tert-butyl-8,14-bis(4-tert-butyl-2,6-diphenylphenyl)-3,4,6,16,18,19-hexadeuterio-5,17-bis[3,6-di(carbazol-9-yl)-1,2,4,5,7,8-hexadeuteriocarbazol-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-2,6-diphenylphenyl)-3,4,6,16,18,19-hexadeuterio-5,17-bis[3,6-di(carbazol-9-yl)-1,2,4,5,7,8-hexadeuteriocarbazol-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 1902.32 g/mol, XLogP of 34.91, 12 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 11-tert-butyl-8,14-bis(4-tert-butyl-2,6-diphenylphenyl)-3,4,6,16,18,19-hexadeuterio-5,17-bis[3,6-di(carbazol-9-yl)-1,2,4,5,7,8-hexadeuteriocarbazol-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 177109028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).