21-(3,6-dimethylcarbazol-9-yl)-29,29-dimethyl-18-(4-methylphenyl)-N,N-diphenyl-12-oxa-18-aza-1-boraoctacyclo[15.14.1.02,11.04,9.013,32.019,31.022,30.023,28]dotriaconta-2,4,6,8,10,13,15,17(32),19(31),20,22(30),23,25,27-tetradecaen-15-amine

C64H48BN3O — CID 176627047

About 21-(3,6-dimethylcarbazol-9-yl)-29,29-dimethyl-18-(4-methylphenyl)-N,N-diphenyl-12-oxa-18-aza-1-boraoctacyclo[15.14.1.02,11.04,9.013,32.019,31.022,30.023,28]dotriaconta-2,4,6,8,10,13,15,17(32),19(31),20,22(30),23,25,27-tetradecaen-15-amine

21-(3,6-dimethylcarbazol-9-yl)-29,29-dimethyl-18-(4-methylphenyl)-N,N-diphenyl-12-oxa-18-aza-1-boraoctacyclo[15.14.1.02,11.04,9.013,32.019,31.022,30.023,28]dotriaconta-2,4,6,8,10,13,15,17(32),19(31),20,22(30),23,25,27-tetradecaen-15-amine (PubChem CID 176627047) has the molecular formula C64H48BN3O and a molecular weight of 885.92 g/mol. Its IUPAC name is 21-(3,6-dimethylcarbazol-9-yl)-29,29-dimethyl-18-(4-methylphenyl)-N,N-diphenyl-12-oxa-18-aza-1-boraoctacyclo[15.14.1.02,11.04,9.013,32.019,31.022,30.023,28]dotriaconta-2,4,6,8,10,13,15,17(32),19(31),20,22(30),23,25,27-tetradecaen-15-amine.

Molecular Properties

• Compound Name: 21-(3,6-dimethylcarbazol-9-yl)-29,29-dimethyl-18-(4-methylphenyl)-N,N-diphenyl-12-oxa-18-aza-1-boraoctacyclo[15.14.1.02,11.04,9.013,32.019,31.022,30.023,28]dotriaconta-2,4,6,8,10,13,15,17(32),19(31),20,22(30),23,25,27-tetradecaen-15-amine
• PubChem CID: 176627047
• Molecular Formula: C64H48BN3O
• Molecular Weight: 885.92 g/mol
• Exact Mass: 885.39
• IUPAC Name: 21-(3,6-dimethylcarbazol-9-yl)-29,29-dimethyl-18-(4-methylphenyl)-N,N-diphenyl-12-oxa-18-aza-1-boraoctacyclo[15.14.1.02,11.04,9.013,32.019,31.022,30.023,28]dotriaconta-2,4,6,8,10,13,15,17(32),19(31),20,22(30),23,25,27-tetradecaen-15-amine
• SMILES: Cc1ccc(N2c3cc(N(c4ccccc4)c4ccccc4)cc4c3B(c3cc5ccccc5cc3O4)c3c2cc(-n2c4ccc(C)cc4c4cc(C)ccc42)c2c3C(C)(C)c3ccccc3-2)cc1
• InChI: InChI=1S/C64H48BN3O/c1-39-24-28-46(29-25-39)67-56-36-47(66(44-18-8-6-9-19-44)45-20-10-7-11-21-45)37-59-62(56)65(52-34-42-16-12-13-17-43(42)35-58(52)69-59)63-57(67)38-55(60-48-22-14-15-23-51(48)64(4,5)61(60)63)68-53-30-26-40(2)32-49(53)50-33-41(3)27-31-54(50)68/h6-38H,1-5H3
• InChIKey: OCWILKNVZDGBAD-UHFFFAOYSA-N
• XLogP: 15.04
• TPSA: 20.64 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 69
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	885.92
LogP ≤ 5	15.04
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 21-(3,6-dimethylcarbazol-9-yl)-29,29-dimethyl-18-(4-methylphenyl)-N,N-diphenyl-12-oxa-18-aza-1-boraoctacyclo[15.14.1.02,11.04,9.013,32.019,31.022,30.023,28]dotriaconta-2,4,6,8,10,13,15,17(32),19(31),20,22(30),23,25,27-tetradecaen-15-amine?

The IUPAC name of 21-(3,6-dimethylcarbazol-9-yl)-29,29-dimethyl-18-(4-methylphenyl)-N,N-diphenyl-12-oxa-18-aza-1-boraoctacyclo[15.14.1.02,11.04,9.013,32.019,31.022,30.023,28]dotriaconta-2,4,6,8,10,13,15,17(32),19(31),20,22(30),23,25,27-tetradecaen-15-amine (CID 176627047) is 21-(3,6-dimethylcarbazol-9-yl)-29,29-dimethyl-18-(4-methylphenyl)-N,N-diphenyl-12-oxa-18-aza-1-boraoctacyclo[15.14.1.02,11.04,9.013,32.019,31.022,30.023,28]dotriaconta-2,4,6,8,10,13,15,17(32),19(31),20,22(30),23,25,27-tetradecaen-15-amine.

What is the SMILES notation for 21-(3,6-dimethylcarbazol-9-yl)-29,29-dimethyl-18-(4-methylphenyl)-N,N-diphenyl-12-oxa-18-aza-1-boraoctacyclo[15.14.1.02,11.04,9.013,32.019,31.022,30.023,28]dotriaconta-2,4,6,8,10,13,15,17(32),19(31),20,22(30),23,25,27-tetradecaen-15-amine?

The canonical SMILES for 21-(3,6-dimethylcarbazol-9-yl)-29,29-dimethyl-18-(4-methylphenyl)-N,N-diphenyl-12-oxa-18-aza-1-boraoctacyclo[15.14.1.02,11.04,9.013,32.019,31.022,30.023,28]dotriaconta-2,4,6,8,10,13,15,17(32),19(31),20,22(30),23,25,27-tetradecaen-15-amine is Cc1ccc(N2c3cc(N(c4ccccc4)c4ccccc4)cc4c3B(c3cc5ccccc5cc3O4)c3c2cc(-n2c4ccc(C)cc4c4cc(C)ccc42)c2c3C(C)(C)c3ccccc3-2)cc1.

What is the InChIKey of 21-(3,6-dimethylcarbazol-9-yl)-29,29-dimethyl-18-(4-methylphenyl)-N,N-diphenyl-12-oxa-18-aza-1-boraoctacyclo[15.14.1.02,11.04,9.013,32.019,31.022,30.023,28]dotriaconta-2,4,6,8,10,13,15,17(32),19(31),20,22(30),23,25,27-tetradecaen-15-amine?

The InChIKey is OCWILKNVZDGBAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C64H48BN3O/c1-39-24-28-46(29-25-39)67-56-36-47(66(44-18-8-6-9-19-44)45-20-10-7-11-21-45)37-59-62(56)65(52-34-42-16-12-13-17-43(42)35-58(52)69-59)63-57(67)38-55(60-48-22-14-15-23-51(48)64(4,5)61(60)63)68-53-30-26-40(2)32-49(53)50-33-41(3)27-31-54(50)68/h6-38H,1-5H3.

What are the key properties of 21-(3,6-dimethylcarbazol-9-yl)-29,29-dimethyl-18-(4-methylphenyl)-N,N-diphenyl-12-oxa-18-aza-1-boraoctacyclo[15.14.1.02,11.04,9.013,32.019,31.022,30.023,28]dotriaconta-2,4,6,8,10,13,15,17(32),19(31),20,22(30),23,25,27-tetradecaen-15-amine?

21-(3,6-dimethylcarbazol-9-yl)-29,29-dimethyl-18-(4-methylphenyl)-N,N-diphenyl-12-oxa-18-aza-1-boraoctacyclo[15.14.1.02,11.04,9.013,32.019,31.022,30.023,28]dotriaconta-2,4,6,8,10,13,15,17(32),19(31),20,22(30),23,25,27-tetradecaen-15-amine has a molecular weight of 885.92 g/mol, XLogP of 15.04, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 21-(3,6-dimethylcarbazol-9-yl)-29,29-dimethyl-18-(4-methylphenyl)-N,N-diphenyl-12-oxa-18-aza-1-boraoctacyclo[15.14.1.02,11.04,9.013,32.019,31.022,30.023,28]dotriaconta-2,4,6,8,10,13,15,17(32),19(31),20,22(30),23,25,27-tetradecaen-15-amine is sourced from PubChem (CID 176627047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).