16-(4a,9a-dimethyl-6-phenyl-1,2,3,4-tetrahydrocarbazol-9-yl)-20,25,27,29-tetramethyl-13,19-diaza-1-boranonacyclo[16.12.1.12,6.119,26.07,12.014,31.020,25.013,33.030,32]tritriaconta-2(33),3,5,7,9,11,14(31),15,17,26,28,30(32)-dodecaene

C54H52BN3 — CID 166014143

About 16-(4a,9a-dimethyl-6-phenyl-1,2,3,4-tetrahydrocarbazol-9-yl)-20,25,27,29-tetramethyl-13,19-diaza-1-boranonacyclo[16.12.1.12,6.119,26.07,12.014,31.020,25.013,33.030,32]tritriaconta-2(33),3,5,7,9,11,14(31),15,17,26,28,30(32)-dodecaene

16-(4a,9a-dimethyl-6-phenyl-1,2,3,4-tetrahydrocarbazol-9-yl)-20,25,27,29-tetramethyl-13,19-diaza-1-boranonacyclo[16.12.1.12,6.119,26.07,12.014,31.020,25.013,33.030,32]tritriaconta-2(33),3,5,7,9,11,14(31),15,17,26,28,30(32)-dodecaene (PubChem CID 166014143) has the molecular formula C54H52BN3 and a molecular weight of 753.84 g/mol. Its IUPAC name is 16-(4a,9a-dimethyl-6-phenyl-1,2,3,4-tetrahydrocarbazol-9-yl)-20,25,27,29-tetramethyl-13,19-diaza-1-boranonacyclo[16.12.1.12,6.119,26.07,12.014,31.020,25.013,33.030,32]tritriaconta-2(33),3,5,7,9,11,14(31),15,17,26,28,30(32)-dodecaene.

Molecular Properties

• Compound Name: 16-(4a,9a-dimethyl-6-phenyl-1,2,3,4-tetrahydrocarbazol-9-yl)-20,25,27,29-tetramethyl-13,19-diaza-1-boranonacyclo[16.12.1.12,6.119,26.07,12.014,31.020,25.013,33.030,32]tritriaconta-2(33),3,5,7,9,11,14(31),15,17,26,28,30(32)-dodecaene
• PubChem CID: 166014143
• Molecular Formula: C54H52BN3
• Molecular Weight: 753.84 g/mol
• Exact Mass: 753.43
• IUPAC Name: 16-(4a,9a-dimethyl-6-phenyl-1,2,3,4-tetrahydrocarbazol-9-yl)-20,25,27,29-tetramethyl-13,19-diaza-1-boranonacyclo[16.12.1.12,6.119,26.07,12.014,31.020,25.013,33.030,32]tritriaconta-2(33),3,5,7,9,11,14(31),15,17,26,28,30(32)-dodecaene
• SMILES: Cc1cc(C)c2c3c1B1c4c(cc(N5c6ccc(-c7ccccc7)cc6C6(C)CCCCC56C)cc4-n4c5ccccc5c5cccc1c54)N3C1(C)CCCCC21C
• InChI: InChI=1S/C54H52BN3/c1-33-29-34(2)47-50-46(33)52(4)26-13-15-28-54(52,6)58(50)45-32-37(31-44-48(45)55(47)41-21-16-20-39-38-19-10-11-22-42(38)56(44)49(39)41)57-43-24-23-36(35-17-8-7-9-18-35)30-40(43)51(3)25-12-14-27-53(51,57)5/h7-11,16-24,29-32H,12-15,25-28H2,1-6H3
• InChIKey: CNQODFCPTNDHGH-UHFFFAOYSA-N
• XLogP: 11.69
• TPSA: 11.41 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 2
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	753.84
LogP ≤ 5	11.69
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-(4a,9a-dimethyl-6-phenyl-1,2,3,4-tetrahydrocarbazol-9-yl)-20,25,27,29-tetramethyl-13,19-diaza-1-boranonacyclo[16.12.1.12,6.119,26.07,12.014,31.020,25.013,33.030,32]tritriaconta-2(33),3,5,7,9,11,14(31),15,17,26,28,30(32)-dodecaene?

The IUPAC name of 16-(4a,9a-dimethyl-6-phenyl-1,2,3,4-tetrahydrocarbazol-9-yl)-20,25,27,29-tetramethyl-13,19-diaza-1-boranonacyclo[16.12.1.12,6.119,26.07,12.014,31.020,25.013,33.030,32]tritriaconta-2(33),3,5,7,9,11,14(31),15,17,26,28,30(32)-dodecaene (CID 166014143) is 16-(4a,9a-dimethyl-6-phenyl-1,2,3,4-tetrahydrocarbazol-9-yl)-20,25,27,29-tetramethyl-13,19-diaza-1-boranonacyclo[16.12.1.12,6.119,26.07,12.014,31.020,25.013,33.030,32]tritriaconta-2(33),3,5,7,9,11,14(31),15,17,26,28,30(32)-dodecaene.

What is the SMILES notation for 16-(4a,9a-dimethyl-6-phenyl-1,2,3,4-tetrahydrocarbazol-9-yl)-20,25,27,29-tetramethyl-13,19-diaza-1-boranonacyclo[16.12.1.12,6.119,26.07,12.014,31.020,25.013,33.030,32]tritriaconta-2(33),3,5,7,9,11,14(31),15,17,26,28,30(32)-dodecaene?

The canonical SMILES for 16-(4a,9a-dimethyl-6-phenyl-1,2,3,4-tetrahydrocarbazol-9-yl)-20,25,27,29-tetramethyl-13,19-diaza-1-boranonacyclo[16.12.1.12,6.119,26.07,12.014,31.020,25.013,33.030,32]tritriaconta-2(33),3,5,7,9,11,14(31),15,17,26,28,30(32)-dodecaene is Cc1cc(C)c2c3c1B1c4c(cc(N5c6ccc(-c7ccccc7)cc6C6(C)CCCCC56C)cc4-n4c5ccccc5c5cccc1c54)N3C1(C)CCCCC21C.

What is the InChIKey of 16-(4a,9a-dimethyl-6-phenyl-1,2,3,4-tetrahydrocarbazol-9-yl)-20,25,27,29-tetramethyl-13,19-diaza-1-boranonacyclo[16.12.1.12,6.119,26.07,12.014,31.020,25.013,33.030,32]tritriaconta-2(33),3,5,7,9,11,14(31),15,17,26,28,30(32)-dodecaene?

The InChIKey is CNQODFCPTNDHGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C54H52BN3/c1-33-29-34(2)47-50-46(33)52(4)26-13-15-28-54(52,6)58(50)45-32-37(31-44-48(45)55(47)41-21-16-20-39-38-19-10-11-22-42(38)56(44)49(39)41)57-43-24-23-36(35-17-8-7-9-18-35)30-40(43)51(3)25-12-14-27-53(51,57)5/h7-11,16-24,29-32H,12-15,25-28H2,1-6H3.

What are the key properties of 16-(4a,9a-dimethyl-6-phenyl-1,2,3,4-tetrahydrocarbazol-9-yl)-20,25,27,29-tetramethyl-13,19-diaza-1-boranonacyclo[16.12.1.12,6.119,26.07,12.014,31.020,25.013,33.030,32]tritriaconta-2(33),3,5,7,9,11,14(31),15,17,26,28,30(32)-dodecaene?

16-(4a,9a-dimethyl-6-phenyl-1,2,3,4-tetrahydrocarbazol-9-yl)-20,25,27,29-tetramethyl-13,19-diaza-1-boranonacyclo[16.12.1.12,6.119,26.07,12.014,31.020,25.013,33.030,32]tritriaconta-2(33),3,5,7,9,11,14(31),15,17,26,28,30(32)-dodecaene has a molecular weight of 753.84 g/mol, XLogP of 11.69, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 16-(4a,9a-dimethyl-6-phenyl-1,2,3,4-tetrahydrocarbazol-9-yl)-20,25,27,29-tetramethyl-13,19-diaza-1-boranonacyclo[16.12.1.12,6.119,26.07,12.014,31.020,25.013,33.030,32]tritriaconta-2(33),3,5,7,9,11,14(31),15,17,26,28,30(32)-dodecaene is sourced from PubChem (CID 166014143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).