11-tert-butyl-8,14-bis[4-(2,2-dimethylpropyl)-2,5-diphenylphenyl]-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

C102H99BN4 — CID 177102863

About 11-tert-butyl-8,14-bis[4-(2,2-dimethylpropyl)-2,5-diphenylphenyl]-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

11-tert-butyl-8,14-bis[4-(2,2-dimethylpropyl)-2,5-diphenylphenyl]-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 177102863) has the molecular formula C102H99BN4 and a molecular weight of 1403.83 g/mol. Its IUPAC name is 11-tert-butyl-8,14-bis[4-(2,2-dimethylpropyl)-2,5-diphenylphenyl]-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: 11-tert-butyl-8,14-bis[4-(2,2-dimethylpropyl)-2,5-diphenylphenyl]-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: 177102863
• Molecular Formula: C102H99BN4
• Molecular Weight: 1403.83 g/mol
• Exact Mass: 1402.87
• IUPAC Name: 11-tert-butyl-8,14-bis[4-(2,2-dimethylpropyl)-2,5-diphenylphenyl]-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(-c3ccccc3)c(CC(C)(C)C)cc1-c1ccccc1)c1cc(C(C)(C)C)cc3c1B2c1ccc(-n2c4ccc(C([2H])([2H])C(C)(C)C)cc4c4c([2H])c([2H])c([2H])c([2H])c42)cc1N3c1cc(-c2ccccc2)c(CC(C)(C)C)cc1-c1ccccc1
• InChI: InChI=1S/C102H99BN4/c1-98(2,3)62-66-44-50-89-83(52-66)77-40-28-30-42-87(77)104(89)75-46-48-85-93(58-75)106(91-60-79(68-32-20-16-21-33-68)72(64-100(7,8)9)54-81(91)70-36-24-18-25-37-70)95-56-74(102(13,14)15)57-96-97(95)103(85)86-49-47-76(105-88-43-31-29-41-78(88)84-53-67(45-51-90(84)105)63-99(4,5)6)59-94(86)107(96)92-61-80(69-34-22-17-23-35-69)73(65-101(10,11)12)55-82(92)71-38-26-19-27-39-71/h16-61H,62-65H2,1-15H3/i28D,29D,30D,31D,40D,41D,42D,43D,62D2,63D2
• InChIKey: SEQCZAYIRLNKKQ-DNHBCOSMSA-N
• XLogP: 26.28
• TPSA: 16.34 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 12
• Heavy Atoms: 107
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1403.83
LogP ≤ 5	26.28
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-(2,2-dimethylpropyl)-2,5-diphenylphenyl]-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 11-tert-butyl-8,14-bis[4-(2,2-dimethylpropyl)-2,5-diphenylphenyl]-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 177102863) is 11-tert-butyl-8,14-bis[4-(2,2-dimethylpropyl)-2,5-diphenylphenyl]-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 11-tert-butyl-8,14-bis[4-(2,2-dimethylpropyl)-2,5-diphenylphenyl]-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 11-tert-butyl-8,14-bis[4-(2,2-dimethylpropyl)-2,5-diphenylphenyl]-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(-c3ccccc3)c(CC(C)(C)C)cc1-c1ccccc1)c1cc(C(C)(C)C)cc3c1B2c1ccc(-n2c4ccc(C([2H])([2H])C(C)(C)C)cc4c4c([2H])c([2H])c([2H])c([2H])c42)cc1N3c1cc(-c2ccccc2)c(CC(C)(C)C)cc1-c1ccccc1.

What is the InChIKey of 11-tert-butyl-8,14-bis[4-(2,2-dimethylpropyl)-2,5-diphenylphenyl]-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 SEQCZAYIRLNKKQ-DNHBCOSMSA-N. The full InChI is InChI=1S/C102H99BN4/c1-98(2,3)62-66-44-50-89-83(52-66)77-40-28-30-42-87(77)104(89)75-46-48-85-93(58-75)106(91-60-79(68-32-20-16-21-33-68)72(64-100(7,8)9)54-81(91)70-36-24-18-25-37-70)95-56-74(102(13,14)15)57-96-97(95)103(85)86-49-47-76(105-88-43-31-29-41-78(88)84-53-67(45-51-90(84)105)63-99(4,5)6)59-94(86)107(96)92-61-80(69-34-22-17-23-35-69)73(65-101(10,11)12)55-82(92)71-38-26-19-27-39-71/h16-61H,62-65H2,1-15H3/i28D,29D,30D,31D,40D,41D,42D,43D,62D2,63D2.

What are the key properties of 11-tert-butyl-8,14-bis[4-(2,2-dimethylpropyl)-2,5-diphenylphenyl]-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?

11-tert-butyl-8,14-bis[4-(2,2-dimethylpropyl)-2,5-diphenylphenyl]-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 1403.83 g/mol, XLogP of 26.28, 12 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 11-tert-butyl-8,14-bis[4-(2,2-dimethylpropyl)-2,5-diphenylphenyl]-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 177102863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).