8,14-bis[2,5-bis(3-tert-butylphenyl)-4-(2,2-dimethylpropyl)phenyl]-11-(1,1-dideuterio-2,2-dimethylpropyl)-5,17-bis[1,2,3,4-tetradeuterio-6-(1,1-dideuterio-2,2-dimethylpropyl)carbazol-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

C119H133BN4 — CID 177103163

About 8,14-bis[2,5-bis(3-tert-butylphenyl)-4-(2,2-dimethylpropyl)phenyl]-11-(1,1-dideuterio-2,2-dimethylpropyl)-5,17-bis[1,2,3,4-tetradeuterio-6-(1,1-dideuterio-2,2-dimethylpropyl)carbazol-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

8,14-bis[2,5-bis(3-tert-butylphenyl)-4-(2,2-dimethylpropyl)phenyl]-11-(1,1-dideuterio-2,2-dimethylpropyl)-5,17-bis[1,2,3,4-tetradeuterio-6-(1,1-dideuterio-2,2-dimethylpropyl)carbazol-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 177103163) has the molecular formula C119H133BN4 and a molecular weight of 1644.30 g/mol. Its IUPAC name is 8,14-bis[2,5-bis(3-tert-butylphenyl)-4-(2,2-dimethylpropyl)phenyl]-11-(1,1-dideuterio-2,2-dimethylpropyl)-5,17-bis[1,2,3,4-tetradeuterio-6-(1,1-dideuterio-2,2-dimethylpropyl)carbazol-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: 8,14-bis[2,5-bis(3-tert-butylphenyl)-4-(2,2-dimethylpropyl)phenyl]-11-(1,1-dideuterio-2,2-dimethylpropyl)-5,17-bis[1,2,3,4-tetradeuterio-6-(1,1-dideuterio-2,2-dimethylpropyl)carbazol-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: 177103163
• Molecular Formula: C119H133BN4
• Molecular Weight: 1644.30 g/mol
• Exact Mass: 1643.15
• IUPAC Name: 8,14-bis[2,5-bis(3-tert-butylphenyl)-4-(2,2-dimethylpropyl)phenyl]-11-(1,1-dideuterio-2,2-dimethylpropyl)-5,17-bis[1,2,3,4-tetradeuterio-6-(1,1-dideuterio-2,2-dimethylpropyl)carbazol-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])c1cc(C([2H])([2H])C(C)(C)C)ccc1n2-c1ccc2c(c1)N(c1cc(-c3cccc(C(C)(C)C)c3)c(CC(C)(C)C)cc1-c1cccc(C(C)(C)C)c1)c1cc(C([2H])([2H])C(C)(C)C)cc3c1B2c1ccc(-n2c4ccc(C([2H])([2H])C(C)(C)C)cc4c4c([2H])c([2H])c([2H])c([2H])c42)cc1N3c1cc(-c2cccc(C(C)(C)C)c2)c(CC(C)(C)C)cc1-c1cccc(C(C)(C)C)c1
• InChI: InChI=1S/C119H133BN4/c1-111(2,3)70-75-48-54-102-96(56-75)90-44-28-30-46-100(90)121(102)88-50-52-98-106(66-88)123(104-68-92(78-36-32-40-84(60-78)116(16,17)18)82(73-114(10,11)12)64-94(104)80-38-34-42-86(62-80)118(22,23)24)108-58-77(72-113(7,8)9)59-109-110(108)120(98)99-53-51-89(122-101-47-31-29-45-91(101)97-57-76(49-55-103(97)122)71-112(4,5)6)67-107(99)124(109)105-69-93(79-37-33-41-85(61-79)117(19,20)21)83(74-115(13,14)15)65-95(105)81-39-35-43-87(63-81)119(25,26)27/h28-69H,70-74H2,1-27H3/i28D,29D,30D,31D,44D,45D,46D,47D,70D2,71D2,72D2
• InChIKey: GIQJIVIHDGINMJ-DNKZPFHKSA-N
• XLogP: 31.76
• TPSA: 16.34 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 13
• Heavy Atoms: 124
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1644.30
LogP ≤ 5	31.76
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 8,14-bis[2,5-bis(3-tert-butylphenyl)-4-(2,2-dimethylpropyl)phenyl]-11-(1,1-dideuterio-2,2-dimethylpropyl)-5,17-bis[1,2,3,4-tetradeuterio-6-(1,1-dideuterio-2,2-dimethylpropyl)carbazol-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 8,14-bis[2,5-bis(3-tert-butylphenyl)-4-(2,2-dimethylpropyl)phenyl]-11-(1,1-dideuterio-2,2-dimethylpropyl)-5,17-bis[1,2,3,4-tetradeuterio-6-(1,1-dideuterio-2,2-dimethylpropyl)carbazol-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 177103163) is 8,14-bis[2,5-bis(3-tert-butylphenyl)-4-(2,2-dimethylpropyl)phenyl]-11-(1,1-dideuterio-2,2-dimethylpropyl)-5,17-bis[1,2,3,4-tetradeuterio-6-(1,1-dideuterio-2,2-dimethylpropyl)carbazol-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 8,14-bis[2,5-bis(3-tert-butylphenyl)-4-(2,2-dimethylpropyl)phenyl]-11-(1,1-dideuterio-2,2-dimethylpropyl)-5,17-bis[1,2,3,4-tetradeuterio-6-(1,1-dideuterio-2,2-dimethylpropyl)carbazol-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 8,14-bis[2,5-bis(3-tert-butylphenyl)-4-(2,2-dimethylpropyl)phenyl]-11-(1,1-dideuterio-2,2-dimethylpropyl)-5,17-bis[1,2,3,4-tetradeuterio-6-(1,1-dideuterio-2,2-dimethylpropyl)carbazol-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])c1cc(C([2H])([2H])C(C)(C)C)ccc1n2-c1ccc2c(c1)N(c1cc(-c3cccc(C(C)(C)C)c3)c(CC(C)(C)C)cc1-c1cccc(C(C)(C)C)c1)c1cc(C([2H])([2H])C(C)(C)C)cc3c1B2c1ccc(-n2c4ccc(C([2H])([2H])C(C)(C)C)cc4c4c([2H])c([2H])c([2H])c([2H])c42)cc1N3c1cc(-c2cccc(C(C)(C)C)c2)c(CC(C)(C)C)cc1-c1cccc(C(C)(C)C)c1.

What is the InChIKey of 8,14-bis[2,5-bis(3-tert-butylphenyl)-4-(2,2-dimethylpropyl)phenyl]-11-(1,1-dideuterio-2,2-dimethylpropyl)-5,17-bis[1,2,3,4-tetradeuterio-6-(1,1-dideuterio-2,2-dimethylpropyl)carbazol-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 GIQJIVIHDGINMJ-DNKZPFHKSA-N. The full InChI is InChI=1S/C119H133BN4/c1-111(2,3)70-75-48-54-102-96(56-75)90-44-28-30-46-100(90)121(102)88-50-52-98-106(66-88)123(104-68-92(78-36-32-40-84(60-78)116(16,17)18)82(73-114(10,11)12)64-94(104)80-38-34-42-86(62-80)118(22,23)24)108-58-77(72-113(7,8)9)59-109-110(108)120(98)99-53-51-89(122-101-47-31-29-45-91(101)97-57-76(49-55-103(97)122)71-112(4,5)6)67-107(99)124(109)105-69-93(79-37-33-41-85(61-79)117(19,20)21)83(74-115(13,14)15)65-95(105)81-39-35-43-87(63-81)119(25,26)27/h28-69H,70-74H2,1-27H3/i28D,29D,30D,31D,44D,45D,46D,47D,70D2,71D2,72D2.

What are the key properties of 8,14-bis[2,5-bis(3-tert-butylphenyl)-4-(2,2-dimethylpropyl)phenyl]-11-(1,1-dideuterio-2,2-dimethylpropyl)-5,17-bis[1,2,3,4-tetradeuterio-6-(1,1-dideuterio-2,2-dimethylpropyl)carbazol-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?

8,14-bis[2,5-bis(3-tert-butylphenyl)-4-(2,2-dimethylpropyl)phenyl]-11-(1,1-dideuterio-2,2-dimethylpropyl)-5,17-bis[1,2,3,4-tetradeuterio-6-(1,1-dideuterio-2,2-dimethylpropyl)carbazol-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 1644.30 g/mol, XLogP of 31.76, 13 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 8,14-bis[2,5-bis(3-tert-butylphenyl)-4-(2,2-dimethylpropyl)phenyl]-11-(1,1-dideuterio-2,2-dimethylpropyl)-5,17-bis[1,2,3,4-tetradeuterio-6-(1,1-dideuterio-2,2-dimethylpropyl)carbazol-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 177103163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).