16-(3,6-dimethylcarbazol-9-yl)-4,9,23,28-tetramethyl-N,N-bis(4-methylphenyl)-1-aza-13,19-diboranonacyclo[16.12.1.12,6.119,26.07,12.014,31.020,25.013,33.030,32]tritriaconta-2,4,6(33),7(12),8,10,14(31),15,17,20(25),21,23,26(32),27,29-pentadecaen-15-amine

C62H49B2N3 — CID 174137184

About 16-(3,6-dimethylcarbazol-9-yl)-4,9,23,28-tetramethyl-N,N-bis(4-methylphenyl)-1-aza-13,19-diboranonacyclo[16.12.1.12,6.119,26.07,12.014,31.020,25.013,33.030,32]tritriaconta-2,4,6(33),7(12),8,10,14(31),15,17,20(25),21,23,26(32),27,29-pentadecaen-15-amine

16-(3,6-dimethylcarbazol-9-yl)-4,9,23,28-tetramethyl-N,N-bis(4-methylphenyl)-1-aza-13,19-diboranonacyclo[16.12.1.12,6.119,26.07,12.014,31.020,25.013,33.030,32]tritriaconta-2,4,6(33),7(12),8,10,14(31),15,17,20(25),21,23,26(32),27,29-pentadecaen-15-amine (PubChem CID 174137184) has the molecular formula C62H49B2N3 and a molecular weight of 857.72 g/mol. Its IUPAC name is 16-(3,6-dimethylcarbazol-9-yl)-4,9,23,28-tetramethyl-N,N-bis(4-methylphenyl)-1-aza-13,19-diboranonacyclo[16.12.1.12,6.119,26.07,12.014,31.020,25.013,33.030,32]tritriaconta-2,4,6(33),7(12),8,10,14(31),15,17,20(25),21,23,26(32),27,29-pentadecaen-15-amine.

Molecular Properties

• Compound Name: 16-(3,6-dimethylcarbazol-9-yl)-4,9,23,28-tetramethyl-N,N-bis(4-methylphenyl)-1-aza-13,19-diboranonacyclo[16.12.1.12,6.119,26.07,12.014,31.020,25.013,33.030,32]tritriaconta-2,4,6(33),7(12),8,10,14(31),15,17,20(25),21,23,26(32),27,29-pentadecaen-15-amine
• PubChem CID: 174137184
• Molecular Formula: C62H49B2N3
• Molecular Weight: 857.72 g/mol
• Exact Mass: 857.41
• IUPAC Name: 16-(3,6-dimethylcarbazol-9-yl)-4,9,23,28-tetramethyl-N,N-bis(4-methylphenyl)-1-aza-13,19-diboranonacyclo[16.12.1.12,6.119,26.07,12.014,31.020,25.013,33.030,32]tritriaconta-2,4,6(33),7(12),8,10,14(31),15,17,20(25),21,23,26(32),27,29-pentadecaen-15-amine
• SMILES: Cc1ccc(N(c2ccc(C)cc2)c2c(-n3c4ccc(C)cc4c4cc(C)ccc43)cc3c4c2B2c5ccc(C)cc5-c5cc(C)cc(c52)N4c2cc(C)cc4c2B3c2ccc(C)cc2-4)cc1
• InChI: InChI=1S/C62H49B2N3/c1-34-9-17-42(18-10-34)65(43-19-11-35(2)12-20-43)62-57(66-53-23-15-38(5)27-46(53)47-28-39(6)16-24-54(47)66)33-52-61-60(62)64-51-22-14-37(4)26-45(51)49-30-41(8)32-56(59(49)64)67(61)55-31-40(7)29-48-44-25-36(3)13-21-50(44)63(52)58(48)55/h9-33H,1-8H3
• InChIKey: AVLYZVAKQSLGJI-UHFFFAOYSA-N
• XLogP: 11.81
• TPSA: 11.41 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 4
• Heavy Atoms: 67
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	857.72
LogP ≤ 5	11.81
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 16-(3,6-dimethylcarbazol-9-yl)-4,9,23,28-tetramethyl-N,N-bis(4-methylphenyl)-1-aza-13,19-diboranonacyclo[16.12.1.12,6.119,26.07,12.014,31.020,25.013,33.030,32]tritriaconta-2,4,6(33),7(12),8,10,14(31),15,17,20(25),21,23,26(32),27,29-pentadecaen-15-amine?

The IUPAC name of 16-(3,6-dimethylcarbazol-9-yl)-4,9,23,28-tetramethyl-N,N-bis(4-methylphenyl)-1-aza-13,19-diboranonacyclo[16.12.1.12,6.119,26.07,12.014,31.020,25.013,33.030,32]tritriaconta-2,4,6(33),7(12),8,10,14(31),15,17,20(25),21,23,26(32),27,29-pentadecaen-15-amine (CID 174137184) is 16-(3,6-dimethylcarbazol-9-yl)-4,9,23,28-tetramethyl-N,N-bis(4-methylphenyl)-1-aza-13,19-diboranonacyclo[16.12.1.12,6.119,26.07,12.014,31.020,25.013,33.030,32]tritriaconta-2,4,6(33),7(12),8,10,14(31),15,17,20(25),21,23,26(32),27,29-pentadecaen-15-amine.

What is the SMILES notation for 16-(3,6-dimethylcarbazol-9-yl)-4,9,23,28-tetramethyl-N,N-bis(4-methylphenyl)-1-aza-13,19-diboranonacyclo[16.12.1.12,6.119,26.07,12.014,31.020,25.013,33.030,32]tritriaconta-2,4,6(33),7(12),8,10,14(31),15,17,20(25),21,23,26(32),27,29-pentadecaen-15-amine?

The canonical SMILES for 16-(3,6-dimethylcarbazol-9-yl)-4,9,23,28-tetramethyl-N,N-bis(4-methylphenyl)-1-aza-13,19-diboranonacyclo[16.12.1.12,6.119,26.07,12.014,31.020,25.013,33.030,32]tritriaconta-2,4,6(33),7(12),8,10,14(31),15,17,20(25),21,23,26(32),27,29-pentadecaen-15-amine is Cc1ccc(N(c2ccc(C)cc2)c2c(-n3c4ccc(C)cc4c4cc(C)ccc43)cc3c4c2B2c5ccc(C)cc5-c5cc(C)cc(c52)N4c2cc(C)cc4c2B3c2ccc(C)cc2-4)cc1.

What is the InChIKey of 16-(3,6-dimethylcarbazol-9-yl)-4,9,23,28-tetramethyl-N,N-bis(4-methylphenyl)-1-aza-13,19-diboranonacyclo[16.12.1.12,6.119,26.07,12.014,31.020,25.013,33.030,32]tritriaconta-2,4,6(33),7(12),8,10,14(31),15,17,20(25),21,23,26(32),27,29-pentadecaen-15-amine?

The InChIKey is AVLYZVAKQSLGJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C62H49B2N3/c1-34-9-17-42(18-10-34)65(43-19-11-35(2)12-20-43)62-57(66-53-23-15-38(5)27-46(53)47-28-39(6)16-24-54(47)66)33-52-61-60(62)64-51-22-14-37(4)26-45(51)49-30-41(8)32-56(59(49)64)67(61)55-31-40(7)29-48-44-25-36(3)13-21-50(44)63(52)58(48)55/h9-33H,1-8H3.

What are the key properties of 16-(3,6-dimethylcarbazol-9-yl)-4,9,23,28-tetramethyl-N,N-bis(4-methylphenyl)-1-aza-13,19-diboranonacyclo[16.12.1.12,6.119,26.07,12.014,31.020,25.013,33.030,32]tritriaconta-2,4,6(33),7(12),8,10,14(31),15,17,20(25),21,23,26(32),27,29-pentadecaen-15-amine?

16-(3,6-dimethylcarbazol-9-yl)-4,9,23,28-tetramethyl-N,N-bis(4-methylphenyl)-1-aza-13,19-diboranonacyclo[16.12.1.12,6.119,26.07,12.014,31.020,25.013,33.030,32]tritriaconta-2,4,6(33),7(12),8,10,14(31),15,17,20(25),21,23,26(32),27,29-pentadecaen-15-amine has a molecular weight of 857.72 g/mol, XLogP of 11.81, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 16-(3,6-dimethylcarbazol-9-yl)-4,9,23,28-tetramethyl-N,N-bis(4-methylphenyl)-1-aza-13,19-diboranonacyclo[16.12.1.12,6.119,26.07,12.014,31.020,25.013,33.030,32]tritriaconta-2,4,6(33),7(12),8,10,14(31),15,17,20(25),21,23,26(32),27,29-pentadecaen-15-amine is sourced from PubChem (CID 174137184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).