4,18-ditert-butyl-8-[4-(4-tert-butyl-N-(4-tert-butylphenyl)anilino)-9-methylcarbazol-2-yl]-N,N,14-tris(4-tert-butylphenyl)-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-nonaen-11-amine

C89H100BN5 — CID 174265421

About 4,18-ditert-butyl-8-[4-(4-tert-butyl-N-(4-tert-butylphenyl)anilino)-9-methylcarbazol-2-yl]-N,N,14-tris(4-tert-butylphenyl)-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-nonaen-11-amine

4,18-ditert-butyl-8-[4-(4-tert-butyl-N-(4-tert-butylphenyl)anilino)-9-methylcarbazol-2-yl]-N,N,14-tris(4-tert-butylphenyl)-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-nonaen-11-amine (PubChem CID 174265421) has the molecular formula C89H100BN5 and a molecular weight of 1250.63 g/mol. Its IUPAC name is 4,18-ditert-butyl-8-[4-(4-tert-butyl-N-(4-tert-butylphenyl)anilino)-9-methylcarbazol-2-yl]-N,N,14-tris(4-tert-butylphenyl)-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-nonaen-11-amine.

Molecular Properties

• Compound Name: 4,18-ditert-butyl-8-[4-(4-tert-butyl-N-(4-tert-butylphenyl)anilino)-9-methylcarbazol-2-yl]-N,N,14-tris(4-tert-butylphenyl)-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-nonaen-11-amine
• PubChem CID: 174265421
• Molecular Formula: C89H100BN5
• Molecular Weight: 1250.63 g/mol
• Exact Mass: 1249.81
• IUPAC Name: 4,18-ditert-butyl-8-[4-(4-tert-butyl-N-(4-tert-butylphenyl)anilino)-9-methylcarbazol-2-yl]-N,N,14-tris(4-tert-butylphenyl)-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-nonaen-11-amine
• SMILES: Cn1c2ccccc2c2c(N(c3ccc(C(C)(C)C)cc3)c3ccc(C(C)(C)C)cc3)cc(N3c4ccc(C(C)(C)C)cc4B4c5cc(C(C)(C)C)ccc5N(c5ccc(C(C)(C)C)cc5)c5cc(N(c6ccc(C(C)(C)C)cc6)c6ccc(C(C)(C)C)cc6)cc3c54)cc21
• InChI: InChI=1S/C89H100BN5/c1-83(2,3)57-27-39-64(40-28-57)92(65-41-29-58(30-42-65)84(4,5)6)69-55-79-82-80(56-69)95(76-50-38-63(89(19,20)21)52-73(76)90(82)72-51-62(88(16,17)18)37-49-75(72)94(79)68-47-35-61(36-48-68)87(13,14)15)70-53-77-81(71-25-23-24-26-74(71)91(77)22)78(54-70)93(66-43-31-59(32-44-66)85(7,8)9)67-45-33-60(34-46-67)86(10,11)12/h23-56H,1-22H3
• InChIKey: AQRAHNXMBMUPIX-UHFFFAOYSA-N
• XLogP: 23.44
• TPSA: 17.89 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 95
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1250.63
LogP ≤ 5	23.44
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4,18-ditert-butyl-8-[4-(4-tert-butyl-N-(4-tert-butylphenyl)anilino)-9-methylcarbazol-2-yl]-N,N,14-tris(4-tert-butylphenyl)-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-nonaen-11-amine?

The IUPAC name of 4,18-ditert-butyl-8-[4-(4-tert-butyl-N-(4-tert-butylphenyl)anilino)-9-methylcarbazol-2-yl]-N,N,14-tris(4-tert-butylphenyl)-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-nonaen-11-amine (CID 174265421) is 4,18-ditert-butyl-8-[4-(4-tert-butyl-N-(4-tert-butylphenyl)anilino)-9-methylcarbazol-2-yl]-N,N,14-tris(4-tert-butylphenyl)-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-nonaen-11-amine.

What is the SMILES notation for 4,18-ditert-butyl-8-[4-(4-tert-butyl-N-(4-tert-butylphenyl)anilino)-9-methylcarbazol-2-yl]-N,N,14-tris(4-tert-butylphenyl)-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-nonaen-11-amine?

The canonical SMILES for 4,18-ditert-butyl-8-[4-(4-tert-butyl-N-(4-tert-butylphenyl)anilino)-9-methylcarbazol-2-yl]-N,N,14-tris(4-tert-butylphenyl)-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-nonaen-11-amine is Cn1c2ccccc2c2c(N(c3ccc(C(C)(C)C)cc3)c3ccc(C(C)(C)C)cc3)cc(N3c4ccc(C(C)(C)C)cc4B4c5cc(C(C)(C)C)ccc5N(c5ccc(C(C)(C)C)cc5)c5cc(N(c6ccc(C(C)(C)C)cc6)c6ccc(C(C)(C)C)cc6)cc3c54)cc21.

What is the InChIKey of 4,18-ditert-butyl-8-[4-(4-tert-butyl-N-(4-tert-butylphenyl)anilino)-9-methylcarbazol-2-yl]-N,N,14-tris(4-tert-butylphenyl)-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-nonaen-11-amine?

The InChIKey is AQRAHNXMBMUPIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C89H100BN5/c1-83(2,3)57-27-39-64(40-28-57)92(65-41-29-58(30-42-65)84(4,5)6)69-55-79-82-80(56-69)95(76-50-38-63(89(19,20)21)52-73(76)90(82)72-51-62(88(16,17)18)37-49-75(72)94(79)68-47-35-61(36-48-68)87(13,14)15)70-53-77-81(71-25-23-24-26-74(71)91(77)22)78(54-70)93(66-43-31-59(32-44-66)85(7,8)9)67-45-33-60(34-46-67)86(10,11)12/h23-56H,1-22H3.

What are the key properties of 4,18-ditert-butyl-8-[4-(4-tert-butyl-N-(4-tert-butylphenyl)anilino)-9-methylcarbazol-2-yl]-N,N,14-tris(4-tert-butylphenyl)-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-nonaen-11-amine?

4,18-ditert-butyl-8-[4-(4-tert-butyl-N-(4-tert-butylphenyl)anilino)-9-methylcarbazol-2-yl]-N,N,14-tris(4-tert-butylphenyl)-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-nonaen-11-amine has a molecular weight of 1250.63 g/mol, XLogP of 23.44, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4,18-ditert-butyl-8-[4-(4-tert-butyl-N-(4-tert-butylphenyl)anilino)-9-methylcarbazol-2-yl]-N,N,14-tris(4-tert-butylphenyl)-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-nonaen-11-amine is sourced from PubChem (CID 174265421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).