(12,18-dimethyl-12,18-diaza-1-boraheptacyclo[15.11.1.02,11.05,10.013,29.019,28.020,25]nonacosa-2(11),3,5,7,9,13,15,17(29),19(28),20,22,24,26-tridecaen-15-yl)-trimethylsilane

C31H29BN2Si — CID 153453164

About (12,18-dimethyl-12,18-diaza-1-boraheptacyclo[15.11.1.02,11.05,10.013,29.019,28.020,25]nonacosa-2(11),3,5,7,9,13,15,17(29),19(28),20,22,24,26-tridecaen-15-yl)-trimethylsilane

(12,18-dimethyl-12,18-diaza-1-boraheptacyclo[15.11.1.02,11.05,10.013,29.019,28.020,25]nonacosa-2(11),3,5,7,9,13,15,17(29),19(28),20,22,24,26-tridecaen-15-yl)-trimethylsilane (PubChem CID 153453164) has the molecular formula C31H29BN2Si and a molecular weight of 468.49 g/mol. Its IUPAC name is (12,18-dimethyl-12,18-diaza-1-boraheptacyclo[15.11.1.02,11.05,10.013,29.019,28.020,25]nonacosa-2(11),3,5,7,9,13,15,17(29),19(28),20,22,24,26-tridecaen-15-yl)-trimethylsilane.

Molecular Properties

• Compound Name: (12,18-dimethyl-12,18-diaza-1-boraheptacyclo[15.11.1.02,11.05,10.013,29.019,28.020,25]nonacosa-2(11),3,5,7,9,13,15,17(29),19(28),20,22,24,26-tridecaen-15-yl)-trimethylsilane
• PubChem CID: 153453164
• Molecular Formula: C31H29BN2Si
• Molecular Weight: 468.49 g/mol
• Exact Mass: 468.22
• IUPAC Name: (12,18-dimethyl-12,18-diaza-1-boraheptacyclo[15.11.1.02,11.05,10.013,29.019,28.020,25]nonacosa-2(11),3,5,7,9,13,15,17(29),19(28),20,22,24,26-tridecaen-15-yl)-trimethylsilane
• SMILES: CN1c2cc([Si](C)(C)C)cc3c2B(c2ccc4ccccc4c21)c1ccc2ccccc2c1N3C
• InChI: InChI=1S/C31H29BN2Si/c1-33-27-18-22(35(3,4)5)19-28-29(27)32(25-16-14-20-10-6-8-12-23(20)30(25)33)26-17-15-21-11-7-9-13-24(21)31(26)34(28)2/h6-19H,1-5H3
• InChIKey: XLKYVRFNOVEQMG-UHFFFAOYSA-N
• XLogP: 5.22
• TPSA: 6.48 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 1
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	468.49
LogP ≤ 5	5.22
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 (12,18-dimethyl-12,18-diaza-1-boraheptacyclo[15.11.1.02,11.05,10.013,29.019,28.020,25]nonacosa-2(11),3,5,7,9,13,15,17(29),19(28),20,22,24,26-tridecaen-15-yl)-trimethylsilane?

The IUPAC name of (12,18-dimethyl-12,18-diaza-1-boraheptacyclo[15.11.1.02,11.05,10.013,29.019,28.020,25]nonacosa-2(11),3,5,7,9,13,15,17(29),19(28),20,22,24,26-tridecaen-15-yl)-trimethylsilane (CID 153453164) is (12,18-dimethyl-12,18-diaza-1-boraheptacyclo[15.11.1.02,11.05,10.013,29.019,28.020,25]nonacosa-2(11),3,5,7,9,13,15,17(29),19(28),20,22,24,26-tridecaen-15-yl)-trimethylsilane.

What is the SMILES notation for (12,18-dimethyl-12,18-diaza-1-boraheptacyclo[15.11.1.02,11.05,10.013,29.019,28.020,25]nonacosa-2(11),3,5,7,9,13,15,17(29),19(28),20,22,24,26-tridecaen-15-yl)-trimethylsilane?

The canonical SMILES for (12,18-dimethyl-12,18-diaza-1-boraheptacyclo[15.11.1.02,11.05,10.013,29.019,28.020,25]nonacosa-2(11),3,5,7,9,13,15,17(29),19(28),20,22,24,26-tridecaen-15-yl)-trimethylsilane is CN1c2cc([Si](C)(C)C)cc3c2B(c2ccc4ccccc4c21)c1ccc2ccccc2c1N3C.

What is the InChIKey of (12,18-dimethyl-12,18-diaza-1-boraheptacyclo[15.11.1.02,11.05,10.013,29.019,28.020,25]nonacosa-2(11),3,5,7,9,13,15,17(29),19(28),20,22,24,26-tridecaen-15-yl)-trimethylsilane?

The InChIKey is XLKYVRFNOVEQMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H29BN2Si/c1-33-27-18-22(35(3,4)5)19-28-29(27)32(25-16-14-20-10-6-8-12-23(20)30(25)33)26-17-15-21-11-7-9-13-24(21)31(26)34(28)2/h6-19H,1-5H3.

What are the key properties of (12,18-dimethyl-12,18-diaza-1-boraheptacyclo[15.11.1.02,11.05,10.013,29.019,28.020,25]nonacosa-2(11),3,5,7,9,13,15,17(29),19(28),20,22,24,26-tridecaen-15-yl)-trimethylsilane?

(12,18-dimethyl-12,18-diaza-1-boraheptacyclo[15.11.1.02,11.05,10.013,29.019,28.020,25]nonacosa-2(11),3,5,7,9,13,15,17(29),19(28),20,22,24,26-tridecaen-15-yl)-trimethylsilane has a molecular weight of 468.49 g/mol, XLogP of 5.22, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for (12,18-dimethyl-12,18-diaza-1-boraheptacyclo[15.11.1.02,11.05,10.013,29.019,28.020,25]nonacosa-2(11),3,5,7,9,13,15,17(29),19(28),20,22,24,26-tridecaen-15-yl)-trimethylsilane is sourced from PubChem (CID 153453164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).