9-(3-phenylphenyl)hexacyclo[16.8.0.02,11.03,8.012,17.019,24]hexacosa-1(18),2(11),3,5,7,9,12,14,16,19,21,23,25-tridecaene

C38H24 — CID 140710773

About 9-(3-phenylphenyl)hexacyclo[16.8.0.02,11.03,8.012,17.019,24]hexacosa-1(18),2(11),3,5,7,9,12,14,16,19,21,23,25-tridecaene

9-(3-phenylphenyl)hexacyclo[16.8.0.02,11.03,8.012,17.019,24]hexacosa-1(18),2(11),3,5,7,9,12,14,16,19,21,23,25-tridecaene (PubChem CID 140710773) has the molecular formula C38H24 and a molecular weight of 480.61 g/mol. Its IUPAC name is 9-(3-phenylphenyl)hexacyclo[16.8.0.02,11.03,8.012,17.019,24]hexacosa-1(18),2(11),3,5,7,9,12,14,16,19,21,23,25-tridecaene.

Molecular Properties

• Compound Name: 9-(3-phenylphenyl)hexacyclo[16.8.0.02,11.03,8.012,17.019,24]hexacosa-1(18),2(11),3,5,7,9,12,14,16,19,21,23,25-tridecaene
• PubChem CID: 140710773
• Molecular Formula: C38H24
• Molecular Weight: 480.61 g/mol
• Exact Mass: 480.19
• IUPAC Name: 9-(3-phenylphenyl)hexacyclo[16.8.0.02,11.03,8.012,17.019,24]hexacosa-1(18),2(11),3,5,7,9,12,14,16,19,21,23,25-tridecaene
• SMILES: c1ccc(-c2cccc(-c3cc4c5ccccc5c5c6ccccc6ccc5c4c4ccccc34)c2)cc1
• InChI: InChI=1S/C38H24/c1-2-11-25(12-3-1)27-14-10-15-28(23-27)35-24-36-31-18-7-9-20-33(31)37-29-16-5-4-13-26(29)21-22-34(37)38(36)32-19-8-6-17-30(32)35/h1-24H
• InChIKey: XQNOKGGUGIVVTR-UHFFFAOYSA-N
• XLogP: 10.79
• TPSA: 0.00 Ų
• Rotatable Bonds: 2
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	480.61
LogP ≤ 5	10.79
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	0

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 9-(3-phenylphenyl)hexacyclo[16.8.0.02,11.03,8.012,17.019,24]hexacosa-1(18),2(11),3,5,7,9,12,14,16,19,21,23,25-tridecaene?

The IUPAC name of 9-(3-phenylphenyl)hexacyclo[16.8.0.02,11.03,8.012,17.019,24]hexacosa-1(18),2(11),3,5,7,9,12,14,16,19,21,23,25-tridecaene (CID 140710773) is 9-(3-phenylphenyl)hexacyclo[16.8.0.02,11.03,8.012,17.019,24]hexacosa-1(18),2(11),3,5,7,9,12,14,16,19,21,23,25-tridecaene.

What is the SMILES notation for 9-(3-phenylphenyl)hexacyclo[16.8.0.02,11.03,8.012,17.019,24]hexacosa-1(18),2(11),3,5,7,9,12,14,16,19,21,23,25-tridecaene?

The canonical SMILES for 9-(3-phenylphenyl)hexacyclo[16.8.0.02,11.03,8.012,17.019,24]hexacosa-1(18),2(11),3,5,7,9,12,14,16,19,21,23,25-tridecaene is c1ccc(-c2cccc(-c3cc4c5ccccc5c5c6ccccc6ccc5c4c4ccccc34)c2)cc1.

What is the InChIKey of 9-(3-phenylphenyl)hexacyclo[16.8.0.02,11.03,8.012,17.019,24]hexacosa-1(18),2(11),3,5,7,9,12,14,16,19,21,23,25-tridecaene?

The InChIKey is XQNOKGGUGIVVTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H24/c1-2-11-25(12-3-1)27-14-10-15-28(23-27)35-24-36-31-18-7-9-20-33(31)37-29-16-5-4-13-26(29)21-22-34(37)38(36)32-19-8-6-17-30(32)35/h1-24H.

What are the key properties of 9-(3-phenylphenyl)hexacyclo[16.8.0.02,11.03,8.012,17.019,24]hexacosa-1(18),2(11),3,5,7,9,12,14,16,19,21,23,25-tridecaene?

9-(3-phenylphenyl)hexacyclo[16.8.0.02,11.03,8.012,17.019,24]hexacosa-1(18),2(11),3,5,7,9,12,14,16,19,21,23,25-tridecaene has a molecular weight of 480.61 g/mol, XLogP of 10.79, 2 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.

Where does this data come from?

All data for 9-(3-phenylphenyl)hexacyclo[16.8.0.02,11.03,8.012,17.019,24]hexacosa-1(18),2(11),3,5,7,9,12,14,16,19,21,23,25-tridecaene is sourced from PubChem (CID 140710773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).