20-[3-(6-benzo[c]phenanthren-5-ylnaphthalen-2-yl)phenyl]-12,12-dimethylpentacyclo[11.8.0.02,11.04,9.014,19]henicosa-1(13),2,4,6,8,10,14,16,18,20-decaene

C57H38 — CID 140710526

About 20-[3-(6-benzo[c]phenanthren-5-ylnaphthalen-2-yl)phenyl]-12,12-dimethylpentacyclo[11.8.0.02,11.04,9.014,19]henicosa-1(13),2,4,6,8,10,14,16,18,20-decaene

20-[3-(6-benzo[c]phenanthren-5-ylnaphthalen-2-yl)phenyl]-12,12-dimethylpentacyclo[11.8.0.02,11.04,9.014,19]henicosa-1(13),2,4,6,8,10,14,16,18,20-decaene (PubChem CID 140710526) has the molecular formula C57H38 and a molecular weight of 722.93 g/mol. Its IUPAC name is 20-[3-(6-benzo[c]phenanthren-5-ylnaphthalen-2-yl)phenyl]-12,12-dimethylpentacyclo[11.8.0.02,11.04,9.014,19]henicosa-1(13),2,4,6,8,10,14,16,18,20-decaene.

Molecular Properties

• Compound Name: 20-[3-(6-benzo[c]phenanthren-5-ylnaphthalen-2-yl)phenyl]-12,12-dimethylpentacyclo[11.8.0.02,11.04,9.014,19]henicosa-1(13),2,4,6,8,10,14,16,18,20-decaene
• PubChem CID: 140710526
• Molecular Formula: C57H38
• Molecular Weight: 722.93 g/mol
• Exact Mass: 722.30
• IUPAC Name: 20-[3-(6-benzo[c]phenanthren-5-ylnaphthalen-2-yl)phenyl]-12,12-dimethylpentacyclo[11.8.0.02,11.04,9.014,19]henicosa-1(13),2,4,6,8,10,14,16,18,20-decaene
• SMILES: CC1(C)c2cc3ccccc3cc2-c2cc(-c3cccc(-c4ccc5cc(-c6cc7ccc8ccccc8c7c7ccccc67)ccc5c4)c3)c3ccccc3c21
• InChI: InChI=1S/C57H38/c1-57(2)54-33-38-14-4-3-13-37(38)31-52(54)53-34-51(47-19-8-10-21-49(47)56(53)57)42-16-11-15-36(29-42)39-23-24-41-30-43(26-25-40(41)28-39)50-32-44-27-22-35-12-5-6-17-45(35)55(44)48-20-9-7-18-46(48)50/h3-34H,1-2H3
• InChIKey: XZXOMYFMOKEZKV-UHFFFAOYSA-N
• XLogP: 15.91
• TPSA: 0.00 Ų
• Rotatable Bonds: 3
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	722.93
LogP ≤ 5	15.91
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 20-[3-(6-benzo[c]phenanthren-5-ylnaphthalen-2-yl)phenyl]-12,12-dimethylpentacyclo[11.8.0.02,11.04,9.014,19]henicosa-1(13),2,4,6,8,10,14,16,18,20-decaene?

The IUPAC name of 20-[3-(6-benzo[c]phenanthren-5-ylnaphthalen-2-yl)phenyl]-12,12-dimethylpentacyclo[11.8.0.02,11.04,9.014,19]henicosa-1(13),2,4,6,8,10,14,16,18,20-decaene (CID 140710526) is 20-[3-(6-benzo[c]phenanthren-5-ylnaphthalen-2-yl)phenyl]-12,12-dimethylpentacyclo[11.8.0.02,11.04,9.014,19]henicosa-1(13),2,4,6,8,10,14,16,18,20-decaene.

What is the SMILES notation for 20-[3-(6-benzo[c]phenanthren-5-ylnaphthalen-2-yl)phenyl]-12,12-dimethylpentacyclo[11.8.0.02,11.04,9.014,19]henicosa-1(13),2,4,6,8,10,14,16,18,20-decaene?

The canonical SMILES for 20-[3-(6-benzo[c]phenanthren-5-ylnaphthalen-2-yl)phenyl]-12,12-dimethylpentacyclo[11.8.0.02,11.04,9.014,19]henicosa-1(13),2,4,6,8,10,14,16,18,20-decaene is CC1(C)c2cc3ccccc3cc2-c2cc(-c3cccc(-c4ccc5cc(-c6cc7ccc8ccccc8c7c7ccccc67)ccc5c4)c3)c3ccccc3c21.

What is the InChIKey of 20-[3-(6-benzo[c]phenanthren-5-ylnaphthalen-2-yl)phenyl]-12,12-dimethylpentacyclo[11.8.0.02,11.04,9.014,19]henicosa-1(13),2,4,6,8,10,14,16,18,20-decaene?

The InChIKey is XZXOMYFMOKEZKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C57H38/c1-57(2)54-33-38-14-4-3-13-37(38)31-52(54)53-34-51(47-19-8-10-21-49(47)56(53)57)42-16-11-15-36(29-42)39-23-24-41-30-43(26-25-40(41)28-39)50-32-44-27-22-35-12-5-6-17-45(35)55(44)48-20-9-7-18-46(48)50/h3-34H,1-2H3.

What are the key properties of 20-[3-(6-benzo[c]phenanthren-5-ylnaphthalen-2-yl)phenyl]-12,12-dimethylpentacyclo[11.8.0.02,11.04,9.014,19]henicosa-1(13),2,4,6,8,10,14,16,18,20-decaene?

20-[3-(6-benzo[c]phenanthren-5-ylnaphthalen-2-yl)phenyl]-12,12-dimethylpentacyclo[11.8.0.02,11.04,9.014,19]henicosa-1(13),2,4,6,8,10,14,16,18,20-decaene has a molecular weight of 722.93 g/mol, XLogP of 15.91, 3 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.

Where does this data come from?

All data for 20-[3-(6-benzo[c]phenanthren-5-ylnaphthalen-2-yl)phenyl]-12,12-dimethylpentacyclo[11.8.0.02,11.04,9.014,19]henicosa-1(13),2,4,6,8,10,14,16,18,20-decaene is sourced from PubChem (CID 140710526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).