17-(3,6-dimethylcarbazol-9-yl)-N,N-bis(4-methylphenyl)-14-naphthalen-2-yl-8-phenyl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaen-5-amine

C62H47BN4 — CID 158347462

About 17-(3,6-dimethylcarbazol-9-yl)-N,N-bis(4-methylphenyl)-14-naphthalen-2-yl-8-phenyl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaen-5-amine

17-(3,6-dimethylcarbazol-9-yl)-N,N-bis(4-methylphenyl)-14-naphthalen-2-yl-8-phenyl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaen-5-amine (PubChem CID 158347462) has the molecular formula C62H47BN4 and a molecular weight of 858.90 g/mol. Its IUPAC name is 17-(3,6-dimethylcarbazol-9-yl)-N,N-bis(4-methylphenyl)-14-naphthalen-2-yl-8-phenyl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaen-5-amine.

Molecular Properties

• Compound Name: 17-(3,6-dimethylcarbazol-9-yl)-N,N-bis(4-methylphenyl)-14-naphthalen-2-yl-8-phenyl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaen-5-amine
• PubChem CID: 158347462
• Molecular Formula: C62H47BN4
• Molecular Weight: 858.90 g/mol
• Exact Mass: 858.39
• IUPAC Name: 17-(3,6-dimethylcarbazol-9-yl)-N,N-bis(4-methylphenyl)-14-naphthalen-2-yl-8-phenyl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaen-5-amine
• SMILES: Cc1ccc(N(c2ccc(C)cc2)c2ccc3c(c2)N(c2ccccc2)c2cccc4c2B3c2ccc(-n3c5ccc(C)cc5c5cc(C)ccc53)cc2N4c2ccc3ccccc3c2)cc1
• InChI: InChI=1S/C62H47BN4/c1-40-17-24-47(25-18-40)64(48-26-19-41(2)20-27-48)50-29-31-54-60(38-50)65(46-13-6-5-7-14-46)58-15-10-16-59-62(58)63(54)55-32-30-51(39-61(55)67(59)49-28-23-44-11-8-9-12-45(44)37-49)66-56-33-21-42(3)35-52(56)53-36-43(4)22-34-57(53)66/h5-39H,1-4H3
• InChIKey: NXTCJAOTPYWPSZ-UHFFFAOYSA-N
• XLogP: 14.72
• TPSA: 14.65 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 67
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	858.90
LogP ≤ 5	14.72
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 17-(3,6-dimethylcarbazol-9-yl)-N,N-bis(4-methylphenyl)-14-naphthalen-2-yl-8-phenyl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaen-5-amine?

The IUPAC name of 17-(3,6-dimethylcarbazol-9-yl)-N,N-bis(4-methylphenyl)-14-naphthalen-2-yl-8-phenyl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaen-5-amine (CID 158347462) is 17-(3,6-dimethylcarbazol-9-yl)-N,N-bis(4-methylphenyl)-14-naphthalen-2-yl-8-phenyl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaen-5-amine.

What is the SMILES notation for 17-(3,6-dimethylcarbazol-9-yl)-N,N-bis(4-methylphenyl)-14-naphthalen-2-yl-8-phenyl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaen-5-amine?

The canonical SMILES for 17-(3,6-dimethylcarbazol-9-yl)-N,N-bis(4-methylphenyl)-14-naphthalen-2-yl-8-phenyl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaen-5-amine is Cc1ccc(N(c2ccc(C)cc2)c2ccc3c(c2)N(c2ccccc2)c2cccc4c2B3c2ccc(-n3c5ccc(C)cc5c5cc(C)ccc53)cc2N4c2ccc3ccccc3c2)cc1.

What is the InChIKey of 17-(3,6-dimethylcarbazol-9-yl)-N,N-bis(4-methylphenyl)-14-naphthalen-2-yl-8-phenyl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaen-5-amine?

The InChIKey is NXTCJAOTPYWPSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C62H47BN4/c1-40-17-24-47(25-18-40)64(48-26-19-41(2)20-27-48)50-29-31-54-60(38-50)65(46-13-6-5-7-14-46)58-15-10-16-59-62(58)63(54)55-32-30-51(39-61(55)67(59)49-28-23-44-11-8-9-12-45(44)37-49)66-56-33-21-42(3)35-52(56)53-36-43(4)22-34-57(53)66/h5-39H,1-4H3.

What are the key properties of 17-(3,6-dimethylcarbazol-9-yl)-N,N-bis(4-methylphenyl)-14-naphthalen-2-yl-8-phenyl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaen-5-amine?

17-(3,6-dimethylcarbazol-9-yl)-N,N-bis(4-methylphenyl)-14-naphthalen-2-yl-8-phenyl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaen-5-amine has a molecular weight of 858.90 g/mol, XLogP of 14.72, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 17-(3,6-dimethylcarbazol-9-yl)-N,N-bis(4-methylphenyl)-14-naphthalen-2-yl-8-phenyl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaen-5-amine is sourced from PubChem (CID 158347462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).