[23,28-ditert-butyl-16-(6-tert-butyl-4a,9a-dimethyl-1,2,3,4-tetrahydrocarbazol-9-yl)-7,12-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),14,16,18(31),20(25),21,23,26(32),27,29-dodecaen-4-yl]-trimethylsilane

C61H76BN3Si — CID 166014476

About [23,28-ditert-butyl-16-(6-tert-butyl-4a,9a-dimethyl-1,2,3,4-tetrahydrocarbazol-9-yl)-7,12-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),14,16,18(31),20(25),21,23,26(32),27,29-dodecaen-4-yl]-trimethylsilane

[23,28-ditert-butyl-16-(6-tert-butyl-4a,9a-dimethyl-1,2,3,4-tetrahydrocarbazol-9-yl)-7,12-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),14,16,18(31),20(25),21,23,26(32),27,29-dodecaen-4-yl]-trimethylsilane (PubChem CID 166014476) has the molecular formula C61H76BN3Si and a molecular weight of 890.20 g/mol. Its IUPAC name is [23,28-ditert-butyl-16-(6-tert-butyl-4a,9a-dimethyl-1,2,3,4-tetrahydrocarbazol-9-yl)-7,12-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),14,16,18(31),20(25),21,23,26(32),27,29-dodecaen-4-yl]-trimethylsilane.

Molecular Properties

• Compound Name: [23,28-ditert-butyl-16-(6-tert-butyl-4a,9a-dimethyl-1,2,3,4-tetrahydrocarbazol-9-yl)-7,12-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),14,16,18(31),20(25),21,23,26(32),27,29-dodecaen-4-yl]-trimethylsilane
• PubChem CID: 166014476
• Molecular Formula: C61H76BN3Si
• Molecular Weight: 890.20 g/mol
• Exact Mass: 889.59
• IUPAC Name: [23,28-ditert-butyl-16-(6-tert-butyl-4a,9a-dimethyl-1,2,3,4-tetrahydrocarbazol-9-yl)-7,12-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),14,16,18(31),20(25),21,23,26(32),27,29-dodecaen-4-yl]-trimethylsilane
• SMILES: CC(C)(C)c1ccc2c(c1)C1(C)CCCCC1(C)N2c1cc2c3c(c1)-n1c4ccc(C(C)(C)C)cc4c4cc(C(C)(C)C)cc(c41)B3c1cc([Si](C)(C)C)cc3c1N2C1(C)CCCCC31C
• InChI: InChI=1S/C61H76BN3Si/c1-55(2,3)37-21-23-48-42(29-37)43-30-39(57(7,8)9)32-46-53(43)63(48)50-33-40(64-49-24-22-38(56(4,5)6)31-44(49)58(10)25-17-19-27-60(58,64)12)34-51-52(50)62(46)47-36-41(66(14,15)16)35-45-54(47)65(51)61(13)28-20-18-26-59(45,61)11/h21-24,29-36H,17-20,25-28H2,1-16H3
• InChIKey: XXDIXROZQCTEOX-UHFFFAOYSA-N
• XLogP: 13.85
• TPSA: 11.41 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 2
• Heavy Atoms: 66
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	890.20
LogP ≤ 5	13.85
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 [23,28-ditert-butyl-16-(6-tert-butyl-4a,9a-dimethyl-1,2,3,4-tetrahydrocarbazol-9-yl)-7,12-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),14,16,18(31),20(25),21,23,26(32),27,29-dodecaen-4-yl]-trimethylsilane?

The IUPAC name of [23,28-ditert-butyl-16-(6-tert-butyl-4a,9a-dimethyl-1,2,3,4-tetrahydrocarbazol-9-yl)-7,12-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),14,16,18(31),20(25),21,23,26(32),27,29-dodecaen-4-yl]-trimethylsilane (CID 166014476) is [23,28-ditert-butyl-16-(6-tert-butyl-4a,9a-dimethyl-1,2,3,4-tetrahydrocarbazol-9-yl)-7,12-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),14,16,18(31),20(25),21,23,26(32),27,29-dodecaen-4-yl]-trimethylsilane.

What is the SMILES notation for [23,28-ditert-butyl-16-(6-tert-butyl-4a,9a-dimethyl-1,2,3,4-tetrahydrocarbazol-9-yl)-7,12-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),14,16,18(31),20(25),21,23,26(32),27,29-dodecaen-4-yl]-trimethylsilane?

The canonical SMILES for [23,28-ditert-butyl-16-(6-tert-butyl-4a,9a-dimethyl-1,2,3,4-tetrahydrocarbazol-9-yl)-7,12-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),14,16,18(31),20(25),21,23,26(32),27,29-dodecaen-4-yl]-trimethylsilane is CC(C)(C)c1ccc2c(c1)C1(C)CCCCC1(C)N2c1cc2c3c(c1)-n1c4ccc(C(C)(C)C)cc4c4cc(C(C)(C)C)cc(c41)B3c1cc([Si](C)(C)C)cc3c1N2C1(C)CCCCC31C.

What is the InChIKey of [23,28-ditert-butyl-16-(6-tert-butyl-4a,9a-dimethyl-1,2,3,4-tetrahydrocarbazol-9-yl)-7,12-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),14,16,18(31),20(25),21,23,26(32),27,29-dodecaen-4-yl]-trimethylsilane?

The InChIKey is XXDIXROZQCTEOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C61H76BN3Si/c1-55(2,3)37-21-23-48-42(29-37)43-30-39(57(7,8)9)32-46-53(43)63(48)50-33-40(64-49-24-22-38(56(4,5)6)31-44(49)58(10)25-17-19-27-60(58,64)12)34-51-52(50)62(46)47-36-41(66(14,15)16)35-45-54(47)65(51)61(13)28-20-18-26-59(45,61)11/h21-24,29-36H,17-20,25-28H2,1-16H3.

What are the key properties of [23,28-ditert-butyl-16-(6-tert-butyl-4a,9a-dimethyl-1,2,3,4-tetrahydrocarbazol-9-yl)-7,12-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),14,16,18(31),20(25),21,23,26(32),27,29-dodecaen-4-yl]-trimethylsilane?

[23,28-ditert-butyl-16-(6-tert-butyl-4a,9a-dimethyl-1,2,3,4-tetrahydrocarbazol-9-yl)-7,12-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),14,16,18(31),20(25),21,23,26(32),27,29-dodecaen-4-yl]-trimethylsilane has a molecular weight of 890.20 g/mol, XLogP of 13.85, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for [23,28-ditert-butyl-16-(6-tert-butyl-4a,9a-dimethyl-1,2,3,4-tetrahydrocarbazol-9-yl)-7,12-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),14,16,18(31),20(25),21,23,26(32),27,29-dodecaen-4-yl]-trimethylsilane is sourced from PubChem (CID 166014476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).