17-phenyl-17-[4-(4-phenylphenyl)phenyl]-2-thiaheptacyclo[16.12.0.03,16.04,9.010,15.019,24.025,30]triaconta-1(18),3(16),4,6,8,10,12,14,19,21,23,25,27,29-tetradecaene

C53H34S — CID 146578202

About 17-phenyl-17-[4-(4-phenylphenyl)phenyl]-2-thiaheptacyclo[16.12.0.03,16.04,9.010,15.019,24.025,30]triaconta-1(18),3(16),4,6,8,10,12,14,19,21,23,25,27,29-tetradecaene

17-phenyl-17-[4-(4-phenylphenyl)phenyl]-2-thiaheptacyclo[16.12.0.03,16.04,9.010,15.019,24.025,30]triaconta-1(18),3(16),4,6,8,10,12,14,19,21,23,25,27,29-tetradecaene (PubChem CID 146578202) has the molecular formula C53H34S and a molecular weight of 702.92 g/mol. Its IUPAC name is 17-phenyl-17-[4-(4-phenylphenyl)phenyl]-2-thiaheptacyclo[16.12.0.03,16.04,9.010,15.019,24.025,30]triaconta-1(18),3(16),4,6,8,10,12,14,19,21,23,25,27,29-tetradecaene.

Molecular Properties

• Compound Name: 17-phenyl-17-[4-(4-phenylphenyl)phenyl]-2-thiaheptacyclo[16.12.0.03,16.04,9.010,15.019,24.025,30]triaconta-1(18),3(16),4,6,8,10,12,14,19,21,23,25,27,29-tetradecaene
• PubChem CID: 146578202
• Molecular Formula: C53H34S
• Molecular Weight: 702.92 g/mol
• Exact Mass: 702.24
• IUPAC Name: 17-phenyl-17-[4-(4-phenylphenyl)phenyl]-2-thiaheptacyclo[16.12.0.03,16.04,9.010,15.019,24.025,30]triaconta-1(18),3(16),4,6,8,10,12,14,19,21,23,25,27,29-tetradecaene
• SMILES: c1ccc(-c2ccc(-c3ccc(C4(c5ccccc5)c5c(c6ccccc6c6ccccc56)Sc5c4c4ccccc4c4ccccc54)cc3)cc2)cc1
• InChI: InChI=1S/C53H34S/c1-3-15-35(16-4-1)36-27-29-37(30-28-36)38-31-33-40(34-32-38)53(39-17-5-2-6-18-39)49-45-23-11-7-19-41(45)43-21-9-13-25-47(43)51(49)54-52-48-26-14-10-22-44(48)42-20-8-12-24-46(42)50(52)53/h1-34H
• InChIKey: RFCIZRQJDONXAF-UHFFFAOYSA-N
• XLogP: 14.48
• TPSA: 0.00 Ų
• H-Bond Acceptors: 1
• Rotatable Bonds: 4
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	702.92
LogP ≤ 5	14.48
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 17-phenyl-17-[4-(4-phenylphenyl)phenyl]-2-thiaheptacyclo[16.12.0.03,16.04,9.010,15.019,24.025,30]triaconta-1(18),3(16),4,6,8,10,12,14,19,21,23,25,27,29-tetradecaene?

The IUPAC name of 17-phenyl-17-[4-(4-phenylphenyl)phenyl]-2-thiaheptacyclo[16.12.0.03,16.04,9.010,15.019,24.025,30]triaconta-1(18),3(16),4,6,8,10,12,14,19,21,23,25,27,29-tetradecaene (CID 146578202) is 17-phenyl-17-[4-(4-phenylphenyl)phenyl]-2-thiaheptacyclo[16.12.0.03,16.04,9.010,15.019,24.025,30]triaconta-1(18),3(16),4,6,8,10,12,14,19,21,23,25,27,29-tetradecaene.

What is the SMILES notation for 17-phenyl-17-[4-(4-phenylphenyl)phenyl]-2-thiaheptacyclo[16.12.0.03,16.04,9.010,15.019,24.025,30]triaconta-1(18),3(16),4,6,8,10,12,14,19,21,23,25,27,29-tetradecaene?

The canonical SMILES for 17-phenyl-17-[4-(4-phenylphenyl)phenyl]-2-thiaheptacyclo[16.12.0.03,16.04,9.010,15.019,24.025,30]triaconta-1(18),3(16),4,6,8,10,12,14,19,21,23,25,27,29-tetradecaene is c1ccc(-c2ccc(-c3ccc(C4(c5ccccc5)c5c(c6ccccc6c6ccccc56)Sc5c4c4ccccc4c4ccccc54)cc3)cc2)cc1.

What is the InChIKey of 17-phenyl-17-[4-(4-phenylphenyl)phenyl]-2-thiaheptacyclo[16.12.0.03,16.04,9.010,15.019,24.025,30]triaconta-1(18),3(16),4,6,8,10,12,14,19,21,23,25,27,29-tetradecaene?

The InChIKey is RFCIZRQJDONXAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C53H34S/c1-3-15-35(16-4-1)36-27-29-37(30-28-36)38-31-33-40(34-32-38)53(39-17-5-2-6-18-39)49-45-23-11-7-19-41(45)43-21-9-13-25-47(43)51(49)54-52-48-26-14-10-22-44(48)42-20-8-12-24-46(42)50(52)53/h1-34H.

What are the key properties of 17-phenyl-17-[4-(4-phenylphenyl)phenyl]-2-thiaheptacyclo[16.12.0.03,16.04,9.010,15.019,24.025,30]triaconta-1(18),3(16),4,6,8,10,12,14,19,21,23,25,27,29-tetradecaene?

17-phenyl-17-[4-(4-phenylphenyl)phenyl]-2-thiaheptacyclo[16.12.0.03,16.04,9.010,15.019,24.025,30]triaconta-1(18),3(16),4,6,8,10,12,14,19,21,23,25,27,29-tetradecaene has a molecular weight of 702.92 g/mol, XLogP of 14.48, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for 17-phenyl-17-[4-(4-phenylphenyl)phenyl]-2-thiaheptacyclo[16.12.0.03,16.04,9.010,15.019,24.025,30]triaconta-1(18),3(16),4,6,8,10,12,14,19,21,23,25,27,29-tetradecaene is sourced from PubChem (CID 146578202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).