9-methyl-N,N-bis(4-methylphenyl)-1-[4,11,18-tritert-butyl-14-[9-methyl-4-(4-methyl-N-(4-methylphenyl)anilino)carbazol-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-nonaen-8-yl]carbazol-4-amine

C84H81BN6 — CID 174265455

About 9-methyl-N,N-bis(4-methylphenyl)-1-[4,11,18-tritert-butyl-14-[9-methyl-4-(4-methyl-N-(4-methylphenyl)anilino)carbazol-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-nonaen-8-yl]carbazol-4-amine

9-methyl-N,N-bis(4-methylphenyl)-1-[4,11,18-tritert-butyl-14-[9-methyl-4-(4-methyl-N-(4-methylphenyl)anilino)carbazol-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-nonaen-8-yl]carbazol-4-amine (PubChem CID 174265455) has the molecular formula C84H81BN6 and a molecular weight of 1185.43 g/mol. Its IUPAC name is 9-methyl-N,N-bis(4-methylphenyl)-1-[4,11,18-tritert-butyl-14-[9-methyl-4-(4-methyl-N-(4-methylphenyl)anilino)carbazol-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-nonaen-8-yl]carbazol-4-amine.

Molecular Properties

• Compound Name: 9-methyl-N,N-bis(4-methylphenyl)-1-[4,11,18-tritert-butyl-14-[9-methyl-4-(4-methyl-N-(4-methylphenyl)anilino)carbazol-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-nonaen-8-yl]carbazol-4-amine
• PubChem CID: 174265455
• Molecular Formula: C84H81BN6
• Molecular Weight: 1185.43 g/mol
• Exact Mass: 1184.66
• IUPAC Name: 9-methyl-N,N-bis(4-methylphenyl)-1-[4,11,18-tritert-butyl-14-[9-methyl-4-(4-methyl-N-(4-methylphenyl)anilino)carbazol-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-nonaen-8-yl]carbazol-4-amine
• SMILES: Cc1ccc(N(c2ccc(C)cc2)c2ccc(N3c4ccc(C(C)(C)C)cc4B4c5cc(C(C)(C)C)ccc5N(c5ccc(N(c6ccc(C)cc6)c6ccc(C)cc6)c6c7ccccc7n(C)c56)c5cc(C(C)(C)C)cc3c54)c3c2c2ccccc2n3C)cc1
• InChI: InChI=1S/C84H81BN6/c1-52-24-34-59(35-25-52)88(60-36-26-53(2)27-37-60)71-44-46-73(80-77(71)63-20-16-18-22-67(63)86(80)14)90-69-42-32-56(82(5,6)7)48-65(69)85-66-49-57(83(8,9)10)33-43-70(66)91(76-51-58(84(11,12)13)50-75(90)79(76)85)74-47-45-72(78-64-21-17-19-23-68(64)87(15)81(74)78)89(61-38-28-54(3)29-39-61)62-40-30-55(4)31-41-62/h16-51H,1-15H3
• InChIKey: IDRKRRUYJFKSHC-UHFFFAOYSA-N
• XLogP: 21.12
• TPSA: 22.82 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 91
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1185.43
LogP ≤ 5	21.12
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 9-methyl-N,N-bis(4-methylphenyl)-1-[4,11,18-tritert-butyl-14-[9-methyl-4-(4-methyl-N-(4-methylphenyl)anilino)carbazol-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-nonaen-8-yl]carbazol-4-amine?

The IUPAC name of 9-methyl-N,N-bis(4-methylphenyl)-1-[4,11,18-tritert-butyl-14-[9-methyl-4-(4-methyl-N-(4-methylphenyl)anilino)carbazol-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-nonaen-8-yl]carbazol-4-amine (CID 174265455) is 9-methyl-N,N-bis(4-methylphenyl)-1-[4,11,18-tritert-butyl-14-[9-methyl-4-(4-methyl-N-(4-methylphenyl)anilino)carbazol-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-nonaen-8-yl]carbazol-4-amine.

What is the SMILES notation for 9-methyl-N,N-bis(4-methylphenyl)-1-[4,11,18-tritert-butyl-14-[9-methyl-4-(4-methyl-N-(4-methylphenyl)anilino)carbazol-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-nonaen-8-yl]carbazol-4-amine?

The canonical SMILES for 9-methyl-N,N-bis(4-methylphenyl)-1-[4,11,18-tritert-butyl-14-[9-methyl-4-(4-methyl-N-(4-methylphenyl)anilino)carbazol-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-nonaen-8-yl]carbazol-4-amine is Cc1ccc(N(c2ccc(C)cc2)c2ccc(N3c4ccc(C(C)(C)C)cc4B4c5cc(C(C)(C)C)ccc5N(c5ccc(N(c6ccc(C)cc6)c6ccc(C)cc6)c6c7ccccc7n(C)c56)c5cc(C(C)(C)C)cc3c54)c3c2c2ccccc2n3C)cc1.

What is the InChIKey of 9-methyl-N,N-bis(4-methylphenyl)-1-[4,11,18-tritert-butyl-14-[9-methyl-4-(4-methyl-N-(4-methylphenyl)anilino)carbazol-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-nonaen-8-yl]carbazol-4-amine?

The InChIKey is IDRKRRUYJFKSHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C84H81BN6/c1-52-24-34-59(35-25-52)88(60-36-26-53(2)27-37-60)71-44-46-73(80-77(71)63-20-16-18-22-67(63)86(80)14)90-69-42-32-56(82(5,6)7)48-65(69)85-66-49-57(83(8,9)10)33-43-70(66)91(76-51-58(84(11,12)13)50-75(90)79(76)85)74-47-45-72(78-64-21-17-19-23-68(64)87(15)81(74)78)89(61-38-28-54(3)29-39-61)62-40-30-55(4)31-41-62/h16-51H,1-15H3.

What are the key properties of 9-methyl-N,N-bis(4-methylphenyl)-1-[4,11,18-tritert-butyl-14-[9-methyl-4-(4-methyl-N-(4-methylphenyl)anilino)carbazol-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-nonaen-8-yl]carbazol-4-amine?

9-methyl-N,N-bis(4-methylphenyl)-1-[4,11,18-tritert-butyl-14-[9-methyl-4-(4-methyl-N-(4-methylphenyl)anilino)carbazol-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-nonaen-8-yl]carbazol-4-amine has a molecular weight of 1185.43 g/mol, XLogP of 21.12, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 9-methyl-N,N-bis(4-methylphenyl)-1-[4,11,18-tritert-butyl-14-[9-methyl-4-(4-methyl-N-(4-methylphenyl)anilino)carbazol-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-nonaen-8-yl]carbazol-4-amine is sourced from PubChem (CID 174265455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).