18-phenyl-5-(4-phenylnaphthalen-1-yl)-21-thiapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,5,8,10,12,15(20),16,18-decaene

C42H26S — CID 118933567

About 18-phenyl-5-(4-phenylnaphthalen-1-yl)-21-thiapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,5,8,10,12,15(20),16,18-decaene

18-phenyl-5-(4-phenylnaphthalen-1-yl)-21-thiapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,5,8,10,12,15(20),16,18-decaene (PubChem CID 118933567) has the molecular formula C42H26S and a molecular weight of 562.74 g/mol. Its IUPAC name is 18-phenyl-5-(4-phenylnaphthalen-1-yl)-21-thiapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,5,8,10,12,15(20),16,18-decaene.

Molecular Properties

• Compound Name: 18-phenyl-5-(4-phenylnaphthalen-1-yl)-21-thiapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,5,8,10,12,15(20),16,18-decaene
• PubChem CID: 118933567
• Molecular Formula: C42H26S
• Molecular Weight: 562.74 g/mol
• Exact Mass: 562.18
• IUPAC Name: 18-phenyl-5-(4-phenylnaphthalen-1-yl)-21-thiapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,5,8,10,12,15(20),16,18-decaene
• SMILES: c1ccc(-c2ccc3c(c2)sc2c4ccc(-c5ccc(-c6ccccc6)c6ccccc56)cc4c4ccccc4c32)cc1
• InChI: InChI=1S/C42H26S/c1-3-11-27(12-4-1)29-19-22-38-40(26-29)43-42-37-21-20-30(25-39(37)35-17-9-10-18-36(35)41(38)42)32-24-23-31(28-13-5-2-6-14-28)33-15-7-8-16-34(32)33/h1-26H
• InChIKey: BNNOJRFMBZRZHZ-UHFFFAOYSA-N
• XLogP: 12.52
• TPSA: 0.00 Ų
• H-Bond Acceptors: 1
• Rotatable Bonds: 3
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	562.74
LogP ≤ 5	12.52
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	1

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 18-phenyl-5-(4-phenylnaphthalen-1-yl)-21-thiapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,5,8,10,12,15(20),16,18-decaene?

The IUPAC name of 18-phenyl-5-(4-phenylnaphthalen-1-yl)-21-thiapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,5,8,10,12,15(20),16,18-decaene (CID 118933567) is 18-phenyl-5-(4-phenylnaphthalen-1-yl)-21-thiapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,5,8,10,12,15(20),16,18-decaene.

What is the SMILES notation for 18-phenyl-5-(4-phenylnaphthalen-1-yl)-21-thiapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,5,8,10,12,15(20),16,18-decaene?

The canonical SMILES for 18-phenyl-5-(4-phenylnaphthalen-1-yl)-21-thiapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,5,8,10,12,15(20),16,18-decaene is c1ccc(-c2ccc3c(c2)sc2c4ccc(-c5ccc(-c6ccccc6)c6ccccc56)cc4c4ccccc4c32)cc1.

What is the InChIKey of 18-phenyl-5-(4-phenylnaphthalen-1-yl)-21-thiapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,5,8,10,12,15(20),16,18-decaene?

The InChIKey is BNNOJRFMBZRZHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H26S/c1-3-11-27(12-4-1)29-19-22-38-40(26-29)43-42-37-21-20-30(25-39(37)35-17-9-10-18-36(35)41(38)42)32-24-23-31(28-13-5-2-6-14-28)33-15-7-8-16-34(32)33/h1-26H.

What are the key properties of 18-phenyl-5-(4-phenylnaphthalen-1-yl)-21-thiapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,5,8,10,12,15(20),16,18-decaene?

18-phenyl-5-(4-phenylnaphthalen-1-yl)-21-thiapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,5,8,10,12,15(20),16,18-decaene has a molecular weight of 562.74 g/mol, XLogP of 12.52, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for 18-phenyl-5-(4-phenylnaphthalen-1-yl)-21-thiapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,5,8,10,12,15(20),16,18-decaene is sourced from PubChem (CID 118933567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).