16-(9a-methyl-4a-phenyl-1,2,3,4-tetrahydrocarbazol-9-yl)-4,9,28-tritert-butyl-20,25-dimethyl-13,19-diaza-1-boranonacyclo[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),15,17,26(32),27,29-dodecaene

C63H70BN3 — CID 166013926

About 16-(9a-methyl-4a-phenyl-1,2,3,4-tetrahydrocarbazol-9-yl)-4,9,28-tritert-butyl-20,25-dimethyl-13,19-diaza-1-boranonacyclo[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),15,17,26(32),27,29-dodecaene

16-(9a-methyl-4a-phenyl-1,2,3,4-tetrahydrocarbazol-9-yl)-4,9,28-tritert-butyl-20,25-dimethyl-13,19-diaza-1-boranonacyclo[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),15,17,26(32),27,29-dodecaene (PubChem CID 166013926) has the molecular formula C63H70BN3 and a molecular weight of 880.09 g/mol. Its IUPAC name is 16-(9a-methyl-4a-phenyl-1,2,3,4-tetrahydrocarbazol-9-yl)-4,9,28-tritert-butyl-20,25-dimethyl-13,19-diaza-1-boranonacyclo[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),15,17,26(32),27,29-dodecaene.

Molecular Properties

• Compound Name: 16-(9a-methyl-4a-phenyl-1,2,3,4-tetrahydrocarbazol-9-yl)-4,9,28-tritert-butyl-20,25-dimethyl-13,19-diaza-1-boranonacyclo[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),15,17,26(32),27,29-dodecaene
• PubChem CID: 166013926
• Molecular Formula: C63H70BN3
• Molecular Weight: 880.09 g/mol
• Exact Mass: 879.57
• IUPAC Name: 16-(9a-methyl-4a-phenyl-1,2,3,4-tetrahydrocarbazol-9-yl)-4,9,28-tritert-butyl-20,25-dimethyl-13,19-diaza-1-boranonacyclo[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),15,17,26(32),27,29-dodecaene
• SMILES: CC(C)(C)c1cc2c3c(c1)C1(C)CCCCC1(C)N3c1cc(N3c4ccccc4C4(c5ccccc5)CCCCC34C)cc3c1B2c1cc(C(C)(C)C)cc2c4cc(C(C)(C)C)ccc4n-3c12
• InChI: InChI=1S/C63H70BN3/c1-57(2,3)40-26-27-50-44(32-40)45-33-41(58(4,5)6)35-48-55(45)65(50)52-37-43(66-51-25-17-16-24-46(51)63(39-22-14-13-15-23-39)31-21-20-30-62(63,66)12)38-53-54(52)64(48)49-36-42(59(7,8)9)34-47-56(49)67(53)61(11)29-19-18-28-60(47,61)10/h13-17,22-27,32-38H,18-21,28-31H2,1-12H3
• InChIKey: JDSWMGCBEZOXFU-UHFFFAOYSA-N
• XLogP: 14.33
• TPSA: 11.41 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 2
• Heavy Atoms: 67
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	880.09
LogP ≤ 5	14.33
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-(9a-methyl-4a-phenyl-1,2,3,4-tetrahydrocarbazol-9-yl)-4,9,28-tritert-butyl-20,25-dimethyl-13,19-diaza-1-boranonacyclo[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),15,17,26(32),27,29-dodecaene?

The IUPAC name of 16-(9a-methyl-4a-phenyl-1,2,3,4-tetrahydrocarbazol-9-yl)-4,9,28-tritert-butyl-20,25-dimethyl-13,19-diaza-1-boranonacyclo[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),15,17,26(32),27,29-dodecaene (CID 166013926) is 16-(9a-methyl-4a-phenyl-1,2,3,4-tetrahydrocarbazol-9-yl)-4,9,28-tritert-butyl-20,25-dimethyl-13,19-diaza-1-boranonacyclo[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),15,17,26(32),27,29-dodecaene.

What is the SMILES notation for 16-(9a-methyl-4a-phenyl-1,2,3,4-tetrahydrocarbazol-9-yl)-4,9,28-tritert-butyl-20,25-dimethyl-13,19-diaza-1-boranonacyclo[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),15,17,26(32),27,29-dodecaene?

The canonical SMILES for 16-(9a-methyl-4a-phenyl-1,2,3,4-tetrahydrocarbazol-9-yl)-4,9,28-tritert-butyl-20,25-dimethyl-13,19-diaza-1-boranonacyclo[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),15,17,26(32),27,29-dodecaene is CC(C)(C)c1cc2c3c(c1)C1(C)CCCCC1(C)N3c1cc(N3c4ccccc4C4(c5ccccc5)CCCCC34C)cc3c1B2c1cc(C(C)(C)C)cc2c4cc(C(C)(C)C)ccc4n-3c12.

What is the InChIKey of 16-(9a-methyl-4a-phenyl-1,2,3,4-tetrahydrocarbazol-9-yl)-4,9,28-tritert-butyl-20,25-dimethyl-13,19-diaza-1-boranonacyclo[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),15,17,26(32),27,29-dodecaene?

The InChIKey is JDSWMGCBEZOXFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C63H70BN3/c1-57(2,3)40-26-27-50-44(32-40)45-33-41(58(4,5)6)35-48-55(45)65(50)52-37-43(66-51-25-17-16-24-46(51)63(39-22-14-13-15-23-39)31-21-20-30-62(63,66)12)38-53-54(52)64(48)49-36-42(59(7,8)9)34-47-56(49)67(53)61(11)29-19-18-28-60(47,61)10/h13-17,22-27,32-38H,18-21,28-31H2,1-12H3.

What are the key properties of 16-(9a-methyl-4a-phenyl-1,2,3,4-tetrahydrocarbazol-9-yl)-4,9,28-tritert-butyl-20,25-dimethyl-13,19-diaza-1-boranonacyclo[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),15,17,26(32),27,29-dodecaene?

16-(9a-methyl-4a-phenyl-1,2,3,4-tetrahydrocarbazol-9-yl)-4,9,28-tritert-butyl-20,25-dimethyl-13,19-diaza-1-boranonacyclo[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),15,17,26(32),27,29-dodecaene has a molecular weight of 880.09 g/mol, XLogP of 14.33, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 16-(9a-methyl-4a-phenyl-1,2,3,4-tetrahydrocarbazol-9-yl)-4,9,28-tritert-butyl-20,25-dimethyl-13,19-diaza-1-boranonacyclo[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),15,17,26(32),27,29-dodecaene is sourced from PubChem (CID 166013926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).