11-phenyl-16-(4-phenylphenyl)-4λ4-thia-11,16-diazahexacyclo[15.7.1.02,15.03,12.05,10.021,25]pentacosa-1(24),2(15),3(12),5,7,9,13,17,19,21(25),22-undecaene 4-oxide

C40H26N2OS — CID 163504704

About 11-phenyl-16-(4-phenylphenyl)-4λ4-thia-11,16-diazahexacyclo[15.7.1.02,15.03,12.05,10.021,25]pentacosa-1(24),2(15),3(12),5,7,9,13,17,19,21(25),22-undecaene 4-oxide

11-phenyl-16-(4-phenylphenyl)-4λ4-thia-11,16-diazahexacyclo[15.7.1.02,15.03,12.05,10.021,25]pentacosa-1(24),2(15),3(12),5,7,9,13,17,19,21(25),22-undecaene 4-oxide (PubChem CID 163504704) has the molecular formula C40H26N2OS and a molecular weight of 582.73 g/mol. Its IUPAC name is 11-phenyl-16-(4-phenylphenyl)-4λ4-thia-11,16-diazahexacyclo[15.7.1.02,15.03,12.05,10.021,25]pentacosa-1(24),2(15),3(12),5,7,9,13,17,19,21(25),22-undecaene 4-oxide.

Molecular Properties

• Compound Name: 11-phenyl-16-(4-phenylphenyl)-4λ4-thia-11,16-diazahexacyclo[15.7.1.02,15.03,12.05,10.021,25]pentacosa-1(24),2(15),3(12),5,7,9,13,17,19,21(25),22-undecaene 4-oxide
• PubChem CID: 163504704
• Molecular Formula: C40H26N2OS
• Molecular Weight: 582.73 g/mol
• Exact Mass: 582.18
• IUPAC Name: 11-phenyl-16-(4-phenylphenyl)-4λ4-thia-11,16-diazahexacyclo[15.7.1.02,15.03,12.05,10.021,25]pentacosa-1(24),2(15),3(12),5,7,9,13,17,19,21(25),22-undecaene 4-oxide
• SMILES: O=S1c2ccccc2N(c2ccccc2)c2ccc3c(c21)-c1cccc2cccc(c12)N3c1ccc(-c2ccccc2)cc1
• InChI: InChI=1S/C40H26N2OS/c43-44-37-20-8-7-18-33(37)41(30-15-5-2-6-16-30)36-26-25-35-39(40(36)44)32-17-9-13-29-14-10-19-34(38(29)32)42(35)31-23-21-28(22-24-31)27-11-3-1-4-12-27/h1-26H
• InChIKey: CXPHIIDEBHFPDG-UHFFFAOYSA-N
• XLogP: 10.91
• TPSA: 23.55 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 3
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	582.73
LogP ≤ 5	10.91
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of 11-phenyl-16-(4-phenylphenyl)-4λ4-thia-11,16-diazahexacyclo[15.7.1.02,15.03,12.05,10.021,25]pentacosa-1(24),2(15),3(12),5,7,9,13,17,19,21(25),22-undecaene 4-oxide?

The IUPAC name of 11-phenyl-16-(4-phenylphenyl)-4λ4-thia-11,16-diazahexacyclo[15.7.1.02,15.03,12.05,10.021,25]pentacosa-1(24),2(15),3(12),5,7,9,13,17,19,21(25),22-undecaene 4-oxide (CID 163504704) is 11-phenyl-16-(4-phenylphenyl)-4λ4-thia-11,16-diazahexacyclo[15.7.1.02,15.03,12.05,10.021,25]pentacosa-1(24),2(15),3(12),5,7,9,13,17,19,21(25),22-undecaene 4-oxide.

What is the SMILES notation for 11-phenyl-16-(4-phenylphenyl)-4λ4-thia-11,16-diazahexacyclo[15.7.1.02,15.03,12.05,10.021,25]pentacosa-1(24),2(15),3(12),5,7,9,13,17,19,21(25),22-undecaene 4-oxide?

The canonical SMILES for 11-phenyl-16-(4-phenylphenyl)-4λ4-thia-11,16-diazahexacyclo[15.7.1.02,15.03,12.05,10.021,25]pentacosa-1(24),2(15),3(12),5,7,9,13,17,19,21(25),22-undecaene 4-oxide is O=S1c2ccccc2N(c2ccccc2)c2ccc3c(c21)-c1cccc2cccc(c12)N3c1ccc(-c2ccccc2)cc1.

What is the InChIKey of 11-phenyl-16-(4-phenylphenyl)-4λ4-thia-11,16-diazahexacyclo[15.7.1.02,15.03,12.05,10.021,25]pentacosa-1(24),2(15),3(12),5,7,9,13,17,19,21(25),22-undecaene 4-oxide?

The InChIKey is CXPHIIDEBHFPDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H26N2OS/c43-44-37-20-8-7-18-33(37)41(30-15-5-2-6-16-30)36-26-25-35-39(40(36)44)32-17-9-13-29-14-10-19-34(38(29)32)42(35)31-23-21-28(22-24-31)27-11-3-1-4-12-27/h1-26H.

What are the key properties of 11-phenyl-16-(4-phenylphenyl)-4λ4-thia-11,16-diazahexacyclo[15.7.1.02,15.03,12.05,10.021,25]pentacosa-1(24),2(15),3(12),5,7,9,13,17,19,21(25),22-undecaene 4-oxide?

11-phenyl-16-(4-phenylphenyl)-4λ4-thia-11,16-diazahexacyclo[15.7.1.02,15.03,12.05,10.021,25]pentacosa-1(24),2(15),3(12),5,7,9,13,17,19,21(25),22-undecaene 4-oxide has a molecular weight of 582.73 g/mol, XLogP of 10.91, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 11-phenyl-16-(4-phenylphenyl)-4λ4-thia-11,16-diazahexacyclo[15.7.1.02,15.03,12.05,10.021,25]pentacosa-1(24),2(15),3(12),5,7,9,13,17,19,21(25),22-undecaene 4-oxide is sourced from PubChem (CID 163504704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).