[16-chloro-7,12-dimethyl-23,28-bis(trimethylsilyl)-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

C41H50BClN2Si3 — CID 166014967

About [16-chloro-7,12-dimethyl-23,28-bis(trimethylsilyl)-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

[16-chloro-7,12-dimethyl-23,28-bis(trimethylsilyl)-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 166014967) has the molecular formula C41H50BClN2Si3 and a molecular weight of 701.39 g/mol. Its IUPAC name is [16-chloro-7,12-dimethyl-23,28-bis(trimethylsilyl)-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: [16-chloro-7,12-dimethyl-23,28-bis(trimethylsilyl)-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: 166014967
• Molecular Formula: C41H50BClN2Si3
• Molecular Weight: 701.39 g/mol
• Exact Mass: 700.31
• IUPAC Name: [16-chloro-7,12-dimethyl-23,28-bis(trimethylsilyl)-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: CC12CCCCC1(C)N1c3cc(Cl)cc4c3B(c3cc([Si](C)(C)C)cc2c31)c1cc([Si](C)(C)C)cc2c3cc([Si](C)(C)C)ccc3n-4c12
• InChI: InChI=1S/C41H50BClN2Si3/c1-40-16-12-13-17-41(40,2)45-36-19-25(43)18-35-37(36)42(33-24-28(48(9,10)11)22-31(40)39(33)45)32-23-27(47(6,7)8)21-30-29-20-26(46(3,4)5)14-15-34(29)44(35)38(30)32/h14-15,18-24H,12-13,16-17H2,1-11H3
• InChIKey: QNPWNNLHBLALQW-UHFFFAOYSA-N
• XLogP: 7.96
• TPSA: 8.17 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 3
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	701.39
LogP ≤ 5	7.96
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [16-chloro-7,12-dimethyl-23,28-bis(trimethylsilyl)-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 [16-chloro-7,12-dimethyl-23,28-bis(trimethylsilyl)-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 166014967) is [16-chloro-7,12-dimethyl-23,28-bis(trimethylsilyl)-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 [16-chloro-7,12-dimethyl-23,28-bis(trimethylsilyl)-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 [16-chloro-7,12-dimethyl-23,28-bis(trimethylsilyl)-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 CC12CCCCC1(C)N1c3cc(Cl)cc4c3B(c3cc([Si](C)(C)C)cc2c31)c1cc([Si](C)(C)C)cc2c3cc([Si](C)(C)C)ccc3n-4c12.

What is the InChIKey of [16-chloro-7,12-dimethyl-23,28-bis(trimethylsilyl)-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 QNPWNNLHBLALQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H50BClN2Si3/c1-40-16-12-13-17-41(40,2)45-36-19-25(43)18-35-37(36)42(33-24-28(48(9,10)11)22-31(40)39(33)45)32-23-27(47(6,7)8)21-30-29-20-26(46(3,4)5)14-15-34(29)44(35)38(30)32/h14-15,18-24H,12-13,16-17H2,1-11H3.

What are the key properties of [16-chloro-7,12-dimethyl-23,28-bis(trimethylsilyl)-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?

[16-chloro-7,12-dimethyl-23,28-bis(trimethylsilyl)-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 701.39 g/mol, XLogP of 7.96, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for [16-chloro-7,12-dimethyl-23,28-bis(trimethylsilyl)-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 166014967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).