[4-tert-butyl-8-(4-tert-butylphenyl)-18-methyl-14-(4-methylphenyl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaen-11-yl]-dimethyl-phenyl-λ4-sulfane

C48H51BN2S — CID 142467011

About [4-tert-butyl-8-(4-tert-butylphenyl)-18-methyl-14-(4-methylphenyl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaen-11-yl]-dimethyl-phenyl-λ4-sulfane

[4-tert-butyl-8-(4-tert-butylphenyl)-18-methyl-14-(4-methylphenyl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaen-11-yl]-dimethyl-phenyl-λ4-sulfane (PubChem CID 142467011) has the molecular formula C48H51BN2S and a molecular weight of 698.83 g/mol. Its IUPAC name is [4-tert-butyl-8-(4-tert-butylphenyl)-18-methyl-14-(4-methylphenyl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaen-11-yl]-dimethyl-phenyl-λ4-sulfane.

Molecular Properties

• Compound Name: [4-tert-butyl-8-(4-tert-butylphenyl)-18-methyl-14-(4-methylphenyl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaen-11-yl]-dimethyl-phenyl-λ4-sulfane
• PubChem CID: 142467011
• Molecular Formula: C48H51BN2S
• Molecular Weight: 698.83 g/mol
• Exact Mass: 698.39
• IUPAC Name: [4-tert-butyl-8-(4-tert-butylphenyl)-18-methyl-14-(4-methylphenyl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaen-11-yl]-dimethyl-phenyl-λ4-sulfane
• SMILES: Cc1ccc(N2c3ccc(C)cc3B3c4cc(C(C)(C)C)ccc4N(c4ccc(C(C)(C)C)cc4)c4cc(S(C)(C)c5ccccc5)cc2c43)cc1
• InChI: InChI=1S/C48H51BN2S/c1-32-16-22-36(23-17-32)50-42-26-18-33(2)28-40(42)49-41-29-35(48(6,7)8)21-27-43(41)51(37-24-19-34(20-25-37)47(3,4)5)45-31-39(30-44(50)46(45)49)52(9,10)38-14-12-11-13-15-38/h11-31H,1-10H3
• InChIKey: FKDHXKXEUSAUDI-UHFFFAOYSA-N
• XLogP: 11.46
• TPSA: 6.48 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 4
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	698.83
LogP ≤ 5	11.46
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 [4-tert-butyl-8-(4-tert-butylphenyl)-18-methyl-14-(4-methylphenyl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaen-11-yl]-dimethyl-phenyl-λ4-sulfane?

The IUPAC name of [4-tert-butyl-8-(4-tert-butylphenyl)-18-methyl-14-(4-methylphenyl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaen-11-yl]-dimethyl-phenyl-λ4-sulfane (CID 142467011) is [4-tert-butyl-8-(4-tert-butylphenyl)-18-methyl-14-(4-methylphenyl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaen-11-yl]-dimethyl-phenyl-λ4-sulfane.

What is the SMILES notation for [4-tert-butyl-8-(4-tert-butylphenyl)-18-methyl-14-(4-methylphenyl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaen-11-yl]-dimethyl-phenyl-λ4-sulfane?

The canonical SMILES for [4-tert-butyl-8-(4-tert-butylphenyl)-18-methyl-14-(4-methylphenyl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaen-11-yl]-dimethyl-phenyl-λ4-sulfane is Cc1ccc(N2c3ccc(C)cc3B3c4cc(C(C)(C)C)ccc4N(c4ccc(C(C)(C)C)cc4)c4cc(S(C)(C)c5ccccc5)cc2c43)cc1.

What is the InChIKey of [4-tert-butyl-8-(4-tert-butylphenyl)-18-methyl-14-(4-methylphenyl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaen-11-yl]-dimethyl-phenyl-λ4-sulfane?

The InChIKey is FKDHXKXEUSAUDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H51BN2S/c1-32-16-22-36(23-17-32)50-42-26-18-33(2)28-40(42)49-41-29-35(48(6,7)8)21-27-43(41)51(37-24-19-34(20-25-37)47(3,4)5)45-31-39(30-44(50)46(45)49)52(9,10)38-14-12-11-13-15-38/h11-31H,1-10H3.

What are the key properties of [4-tert-butyl-8-(4-tert-butylphenyl)-18-methyl-14-(4-methylphenyl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaen-11-yl]-dimethyl-phenyl-λ4-sulfane?

[4-tert-butyl-8-(4-tert-butylphenyl)-18-methyl-14-(4-methylphenyl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaen-11-yl]-dimethyl-phenyl-λ4-sulfane has a molecular weight of 698.83 g/mol, XLogP of 11.46, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for [4-tert-butyl-8-(4-tert-butylphenyl)-18-methyl-14-(4-methylphenyl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaen-11-yl]-dimethyl-phenyl-λ4-sulfane is sourced from PubChem (CID 142467011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).