20-butyl-16-(4-butylphenyl)-10,10-dimethyl-13-phenyl-24-thia-16-aza-1-boraheptacyclo[13.10.1.02,9.04,7.011,26.017,25.018,23]hexacosa-2,4(7),8,11(26),12,14,17(25),18(23),19,21-decaene

C45H44BNS — CID 164950765

About 20-butyl-16-(4-butylphenyl)-10,10-dimethyl-13-phenyl-24-thia-16-aza-1-boraheptacyclo[13.10.1.02,9.04,7.011,26.017,25.018,23]hexacosa-2,4(7),8,11(26),12,14,17(25),18(23),19,21-decaene

20-butyl-16-(4-butylphenyl)-10,10-dimethyl-13-phenyl-24-thia-16-aza-1-boraheptacyclo[13.10.1.02,9.04,7.011,26.017,25.018,23]hexacosa-2,4(7),8,11(26),12,14,17(25),18(23),19,21-decaene (PubChem CID 164950765) has the molecular formula C45H44BNS and a molecular weight of 641.73 g/mol. Its IUPAC name is 20-butyl-16-(4-butylphenyl)-10,10-dimethyl-13-phenyl-24-thia-16-aza-1-boraheptacyclo[13.10.1.02,9.04,7.011,26.017,25.018,23]hexacosa-2,4(7),8,11(26),12,14,17(25),18(23),19,21-decaene.

Molecular Properties

• Compound Name: 20-butyl-16-(4-butylphenyl)-10,10-dimethyl-13-phenyl-24-thia-16-aza-1-boraheptacyclo[13.10.1.02,9.04,7.011,26.017,25.018,23]hexacosa-2,4(7),8,11(26),12,14,17(25),18(23),19,21-decaene
• PubChem CID: 164950765
• Molecular Formula: C45H44BNS
• Molecular Weight: 641.73 g/mol
• Exact Mass: 641.33
• IUPAC Name: 20-butyl-16-(4-butylphenyl)-10,10-dimethyl-13-phenyl-24-thia-16-aza-1-boraheptacyclo[13.10.1.02,9.04,7.011,26.017,25.018,23]hexacosa-2,4(7),8,11(26),12,14,17(25),18(23),19,21-decaene
• SMILES: CCCCc1ccc(N2c3cc(-c4ccccc4)cc4c3B(c3cc5c(cc3C4(C)C)CC5)c3sc4ccc(CCCC)cc4c32)cc1
• InChI: InChI=1S/C45H44BNS/c1-5-7-12-29-16-21-35(22-17-29)47-40-28-34(31-14-10-9-11-15-31)26-38-42(40)46(39-27-33-20-19-32(33)25-37(39)45(38,3)4)44-43(47)36-24-30(13-8-6-2)18-23-41(36)48-44/h9-11,14-18,21-28H,5-8,12-13,19-20H2,1-4H3
• InChIKey: AMNYWIWLGRRCQN-UHFFFAOYSA-N
• XLogP: 10.29
• TPSA: 3.24 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 8
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	641.73
LogP ≤ 5	10.29
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 20-butyl-16-(4-butylphenyl)-10,10-dimethyl-13-phenyl-24-thia-16-aza-1-boraheptacyclo[13.10.1.02,9.04,7.011,26.017,25.018,23]hexacosa-2,4(7),8,11(26),12,14,17(25),18(23),19,21-decaene?

The IUPAC name of 20-butyl-16-(4-butylphenyl)-10,10-dimethyl-13-phenyl-24-thia-16-aza-1-boraheptacyclo[13.10.1.02,9.04,7.011,26.017,25.018,23]hexacosa-2,4(7),8,11(26),12,14,17(25),18(23),19,21-decaene (CID 164950765) is 20-butyl-16-(4-butylphenyl)-10,10-dimethyl-13-phenyl-24-thia-16-aza-1-boraheptacyclo[13.10.1.02,9.04,7.011,26.017,25.018,23]hexacosa-2,4(7),8,11(26),12,14,17(25),18(23),19,21-decaene.

What is the SMILES notation for 20-butyl-16-(4-butylphenyl)-10,10-dimethyl-13-phenyl-24-thia-16-aza-1-boraheptacyclo[13.10.1.02,9.04,7.011,26.017,25.018,23]hexacosa-2,4(7),8,11(26),12,14,17(25),18(23),19,21-decaene?

The canonical SMILES for 20-butyl-16-(4-butylphenyl)-10,10-dimethyl-13-phenyl-24-thia-16-aza-1-boraheptacyclo[13.10.1.02,9.04,7.011,26.017,25.018,23]hexacosa-2,4(7),8,11(26),12,14,17(25),18(23),19,21-decaene is CCCCc1ccc(N2c3cc(-c4ccccc4)cc4c3B(c3cc5c(cc3C4(C)C)CC5)c3sc4ccc(CCCC)cc4c32)cc1.

What is the InChIKey of 20-butyl-16-(4-butylphenyl)-10,10-dimethyl-13-phenyl-24-thia-16-aza-1-boraheptacyclo[13.10.1.02,9.04,7.011,26.017,25.018,23]hexacosa-2,4(7),8,11(26),12,14,17(25),18(23),19,21-decaene?

The InChIKey is AMNYWIWLGRRCQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H44BNS/c1-5-7-12-29-16-21-35(22-17-29)47-40-28-34(31-14-10-9-11-15-31)26-38-42(40)46(39-27-33-20-19-32(33)25-37(39)45(38,3)4)44-43(47)36-24-30(13-8-6-2)18-23-41(36)48-44/h9-11,14-18,21-28H,5-8,12-13,19-20H2,1-4H3.

What are the key properties of 20-butyl-16-(4-butylphenyl)-10,10-dimethyl-13-phenyl-24-thia-16-aza-1-boraheptacyclo[13.10.1.02,9.04,7.011,26.017,25.018,23]hexacosa-2,4(7),8,11(26),12,14,17(25),18(23),19,21-decaene?

20-butyl-16-(4-butylphenyl)-10,10-dimethyl-13-phenyl-24-thia-16-aza-1-boraheptacyclo[13.10.1.02,9.04,7.011,26.017,25.018,23]hexacosa-2,4(7),8,11(26),12,14,17(25),18(23),19,21-decaene has a molecular weight of 641.73 g/mol, XLogP of 10.29, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 20-butyl-16-(4-butylphenyl)-10,10-dimethyl-13-phenyl-24-thia-16-aza-1-boraheptacyclo[13.10.1.02,9.04,7.011,26.017,25.018,23]hexacosa-2,4(7),8,11(26),12,14,17(25),18(23),19,21-decaene is sourced from PubChem (CID 164950765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).