18-(4-tert-butylphenyl)-22-cyclohexyl-12-(2-methylphenyl)-12,18-diaza-1-borahexacyclo[11.11.1.02,11.04,9.017,25.019,24]pentacosa-2,4,6,8,10,13,15,17(25),19(24),20,22-undecaene

C45H43BN2 — CID 149215597

About 18-(4-tert-butylphenyl)-22-cyclohexyl-12-(2-methylphenyl)-12,18-diaza-1-borahexacyclo[11.11.1.02,11.04,9.017,25.019,24]pentacosa-2,4,6,8,10,13,15,17(25),19(24),20,22-undecaene

18-(4-tert-butylphenyl)-22-cyclohexyl-12-(2-methylphenyl)-12,18-diaza-1-borahexacyclo[11.11.1.02,11.04,9.017,25.019,24]pentacosa-2,4,6,8,10,13,15,17(25),19(24),20,22-undecaene (PubChem CID 149215597) has the molecular formula C45H43BN2 and a molecular weight of 622.67 g/mol. Its IUPAC name is 18-(4-tert-butylphenyl)-22-cyclohexyl-12-(2-methylphenyl)-12,18-diaza-1-borahexacyclo[11.11.1.02,11.04,9.017,25.019,24]pentacosa-2,4,6,8,10,13,15,17(25),19(24),20,22-undecaene.

Molecular Properties

• Compound Name: 18-(4-tert-butylphenyl)-22-cyclohexyl-12-(2-methylphenyl)-12,18-diaza-1-borahexacyclo[11.11.1.02,11.04,9.017,25.019,24]pentacosa-2,4,6,8,10,13,15,17(25),19(24),20,22-undecaene
• PubChem CID: 149215597
• Molecular Formula: C45H43BN2
• Molecular Weight: 622.67 g/mol
• Exact Mass: 622.35
• IUPAC Name: 18-(4-tert-butylphenyl)-22-cyclohexyl-12-(2-methylphenyl)-12,18-diaza-1-borahexacyclo[11.11.1.02,11.04,9.017,25.019,24]pentacosa-2,4,6,8,10,13,15,17(25),19(24),20,22-undecaene
• SMILES: Cc1ccccc1N1c2cc3ccccc3cc2B2c3cc(C4CCCCC4)ccc3N(c3ccc(C(C)(C)C)cc3)c3cccc1c32
• InChI: InChI=1S/C45H43BN2/c1-30-13-8-11-18-39(30)48-42-20-12-19-41-44(42)46(38-27-32-16-9-10-17-33(32)29-43(38)48)37-28-34(31-14-6-5-7-15-31)21-26-40(37)47(41)36-24-22-35(23-25-36)45(2,3)4/h8-13,16-29,31H,5-7,14-15H2,1-4H3
• InChIKey: XHLCRFGZRLWPRJ-UHFFFAOYSA-N
• XLogP: 10.58
• TPSA: 6.48 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 3
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	622.67
LogP ≤ 5	10.58
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 18-(4-tert-butylphenyl)-22-cyclohexyl-12-(2-methylphenyl)-12,18-diaza-1-borahexacyclo[11.11.1.02,11.04,9.017,25.019,24]pentacosa-2,4,6,8,10,13,15,17(25),19(24),20,22-undecaene?

The IUPAC name of 18-(4-tert-butylphenyl)-22-cyclohexyl-12-(2-methylphenyl)-12,18-diaza-1-borahexacyclo[11.11.1.02,11.04,9.017,25.019,24]pentacosa-2,4,6,8,10,13,15,17(25),19(24),20,22-undecaene (CID 149215597) is 18-(4-tert-butylphenyl)-22-cyclohexyl-12-(2-methylphenyl)-12,18-diaza-1-borahexacyclo[11.11.1.02,11.04,9.017,25.019,24]pentacosa-2,4,6,8,10,13,15,17(25),19(24),20,22-undecaene.

What is the SMILES notation for 18-(4-tert-butylphenyl)-22-cyclohexyl-12-(2-methylphenyl)-12,18-diaza-1-borahexacyclo[11.11.1.02,11.04,9.017,25.019,24]pentacosa-2,4,6,8,10,13,15,17(25),19(24),20,22-undecaene?

The canonical SMILES for 18-(4-tert-butylphenyl)-22-cyclohexyl-12-(2-methylphenyl)-12,18-diaza-1-borahexacyclo[11.11.1.02,11.04,9.017,25.019,24]pentacosa-2,4,6,8,10,13,15,17(25),19(24),20,22-undecaene is Cc1ccccc1N1c2cc3ccccc3cc2B2c3cc(C4CCCCC4)ccc3N(c3ccc(C(C)(C)C)cc3)c3cccc1c32.

What is the InChIKey of 18-(4-tert-butylphenyl)-22-cyclohexyl-12-(2-methylphenyl)-12,18-diaza-1-borahexacyclo[11.11.1.02,11.04,9.017,25.019,24]pentacosa-2,4,6,8,10,13,15,17(25),19(24),20,22-undecaene?

The InChIKey is XHLCRFGZRLWPRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H43BN2/c1-30-13-8-11-18-39(30)48-42-20-12-19-41-44(42)46(38-27-32-16-9-10-17-33(32)29-43(38)48)37-28-34(31-14-6-5-7-15-31)21-26-40(37)47(41)36-24-22-35(23-25-36)45(2,3)4/h8-13,16-29,31H,5-7,14-15H2,1-4H3.

What are the key properties of 18-(4-tert-butylphenyl)-22-cyclohexyl-12-(2-methylphenyl)-12,18-diaza-1-borahexacyclo[11.11.1.02,11.04,9.017,25.019,24]pentacosa-2,4,6,8,10,13,15,17(25),19(24),20,22-undecaene?

18-(4-tert-butylphenyl)-22-cyclohexyl-12-(2-methylphenyl)-12,18-diaza-1-borahexacyclo[11.11.1.02,11.04,9.017,25.019,24]pentacosa-2,4,6,8,10,13,15,17(25),19(24),20,22-undecaene has a molecular weight of 622.67 g/mol, XLogP of 10.58, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 18-(4-tert-butylphenyl)-22-cyclohexyl-12-(2-methylphenyl)-12,18-diaza-1-borahexacyclo[11.11.1.02,11.04,9.017,25.019,24]pentacosa-2,4,6,8,10,13,15,17(25),19(24),20,22-undecaene is sourced from PubChem (CID 149215597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).