18-[4-(benzenesulfonyl)phenyl]-22-phenyl-21-azapentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8,10,12,15(20),16,18,21-undecaene

C39H25NO2S — CID 118546466

About 18-[4-(benzenesulfonyl)phenyl]-22-phenyl-21-azapentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8,10,12,15(20),16,18,21-undecaene

18-[4-(benzenesulfonyl)phenyl]-22-phenyl-21-azapentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8,10,12,15(20),16,18,21-undecaene (PubChem CID 118546466) has the molecular formula C39H25NO2S and a molecular weight of 571.70 g/mol. Its IUPAC name is 18-[4-(benzenesulfonyl)phenyl]-22-phenyl-21-azapentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8,10,12,15(20),16,18,21-undecaene.

Molecular Properties

• Compound Name: 18-[4-(benzenesulfonyl)phenyl]-22-phenyl-21-azapentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8,10,12,15(20),16,18,21-undecaene
• PubChem CID: 118546466
• Molecular Formula: C39H25NO2S
• Molecular Weight: 571.70 g/mol
• Exact Mass: 571.16
• IUPAC Name: 18-[4-(benzenesulfonyl)phenyl]-22-phenyl-21-azapentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8,10,12,15(20),16,18,21-undecaene
• SMILES: O=S(=O)(c1ccccc1)c1ccc(-c2ccc3c(c2)nc(-c2ccccc2)c2c4ccccc4c4ccccc4c32)cc1
• InChI: InChI=1S/C39H25NO2S/c41-43(42,29-13-5-2-6-14-29)30-22-19-26(20-23-30)28-21-24-35-36(25-28)40-39(27-11-3-1-4-12-27)38-34-18-10-8-16-32(34)31-15-7-9-17-33(31)37(35)38/h1-25H
• InChIKey: BQLWEAVJXTXKNM-UHFFFAOYSA-N
• XLogP: 9.86
• TPSA: 47.03 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 4
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	571.70
LogP ≤ 5	9.86
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 18-[4-(benzenesulfonyl)phenyl]-22-phenyl-21-azapentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8,10,12,15(20),16,18,21-undecaene?

The IUPAC name of 18-[4-(benzenesulfonyl)phenyl]-22-phenyl-21-azapentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8,10,12,15(20),16,18,21-undecaene (CID 118546466) is 18-[4-(benzenesulfonyl)phenyl]-22-phenyl-21-azapentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8,10,12,15(20),16,18,21-undecaene.

What is the SMILES notation for 18-[4-(benzenesulfonyl)phenyl]-22-phenyl-21-azapentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8,10,12,15(20),16,18,21-undecaene?

The canonical SMILES for 18-[4-(benzenesulfonyl)phenyl]-22-phenyl-21-azapentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8,10,12,15(20),16,18,21-undecaene is O=S(=O)(c1ccccc1)c1ccc(-c2ccc3c(c2)nc(-c2ccccc2)c2c4ccccc4c4ccccc4c32)cc1.

What is the InChIKey of 18-[4-(benzenesulfonyl)phenyl]-22-phenyl-21-azapentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8,10,12,15(20),16,18,21-undecaene?

The InChIKey is BQLWEAVJXTXKNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H25NO2S/c41-43(42,29-13-5-2-6-14-29)30-22-19-26(20-23-30)28-21-24-35-36(25-28)40-39(27-11-3-1-4-12-27)38-34-18-10-8-16-32(34)31-15-7-9-17-33(31)37(35)38/h1-25H.

What are the key properties of 18-[4-(benzenesulfonyl)phenyl]-22-phenyl-21-azapentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8,10,12,15(20),16,18,21-undecaene?

18-[4-(benzenesulfonyl)phenyl]-22-phenyl-21-azapentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8,10,12,15(20),16,18,21-undecaene has a molecular weight of 571.70 g/mol, XLogP of 9.86, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 18-[4-(benzenesulfonyl)phenyl]-22-phenyl-21-azapentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8,10,12,15(20),16,18,21-undecaene is sourced from PubChem (CID 118546466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).