2-[6,12-di(phenanthren-2-yl)chrysen-2-yl]-6,12-diphenylchrysene

C76H46 — CID 58501184

About 2-[6,12-di(phenanthren-2-yl)chrysen-2-yl]-6,12-diphenylchrysene

2-[6,12-di(phenanthren-2-yl)chrysen-2-yl]-6,12-diphenylchrysene (PubChem CID 58501184) has the molecular formula C76H46 and a molecular weight of 959.20 g/mol. Its IUPAC name is 2-[6,12-di(phenanthren-2-yl)chrysen-2-yl]-6,12-diphenylchrysene.

Molecular Properties

• Compound Name: 2-[6,12-di(phenanthren-2-yl)chrysen-2-yl]-6,12-diphenylchrysene
• PubChem CID: 58501184
• Molecular Formula: C76H46
• Molecular Weight: 959.20 g/mol
• Exact Mass: 958.36
• IUPAC Name: 2-[6,12-di(phenanthren-2-yl)chrysen-2-yl]-6,12-diphenylchrysene
• SMILES: c1ccc(-c2cc3c4ccc(-c5ccc6c(c5)c(-c5ccc7c(ccc8ccccc87)c5)cc5c7ccccc7c(-c7ccc8c(ccc9ccccc98)c7)cc65)cc4c(-c4ccccc4)cc3c3ccccc23)cc1
• InChI: InChI=1S/C76H46/c1-3-15-47(16-4-1)67-43-75-65-37-31-51(41-71(65)68(48-17-5-2-6-18-48)44-73(75)63-25-13-11-23-61(63)67)52-32-38-66-72(42-52)70(56-34-36-60-54(40-56)30-28-50-20-8-10-22-58(50)60)46-74-64-26-14-12-24-62(64)69(45-76(66)74)55-33-35-59-53(39-55)29-27-49-19-7-9-21-57(49)59/h1-46H
• InChIKey: GLFPNNLOPAOJDA-UHFFFAOYSA-N
• XLogP: 21.55
• TPSA: 0.00 Ų
• Rotatable Bonds: 5
• Heavy Atoms: 76
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	959.20
LogP ≤ 5	21.55
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 2-[6,12-di(phenanthren-2-yl)chrysen-2-yl]-6,12-diphenylchrysene?

The IUPAC name of 2-[6,12-di(phenanthren-2-yl)chrysen-2-yl]-6,12-diphenylchrysene (CID 58501184) is 2-[6,12-di(phenanthren-2-yl)chrysen-2-yl]-6,12-diphenylchrysene.

What is the SMILES notation for 2-[6,12-di(phenanthren-2-yl)chrysen-2-yl]-6,12-diphenylchrysene?

The canonical SMILES for 2-[6,12-di(phenanthren-2-yl)chrysen-2-yl]-6,12-diphenylchrysene is c1ccc(-c2cc3c4ccc(-c5ccc6c(c5)c(-c5ccc7c(ccc8ccccc87)c5)cc5c7ccccc7c(-c7ccc8c(ccc9ccccc98)c7)cc65)cc4c(-c4ccccc4)cc3c3ccccc23)cc1.

What is the InChIKey of 2-[6,12-di(phenanthren-2-yl)chrysen-2-yl]-6,12-diphenylchrysene?

The InChIKey is GLFPNNLOPAOJDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C76H46/c1-3-15-47(16-4-1)67-43-75-65-37-31-51(41-71(65)68(48-17-5-2-6-18-48)44-73(75)63-25-13-11-23-61(63)67)52-32-38-66-72(42-52)70(56-34-36-60-54(40-56)30-28-50-20-8-10-22-58(50)60)46-74-64-26-14-12-24-62(64)69(45-76(66)74)55-33-35-59-53(39-55)29-27-49-19-7-9-21-57(49)59/h1-46H.

What are the key properties of 2-[6,12-di(phenanthren-2-yl)chrysen-2-yl]-6,12-diphenylchrysene?

2-[6,12-di(phenanthren-2-yl)chrysen-2-yl]-6,12-diphenylchrysene has a molecular weight of 959.20 g/mol, XLogP of 21.55, 5 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[6,12-di(phenanthren-2-yl)chrysen-2-yl]-6,12-diphenylchrysene is sourced from PubChem (CID 58501184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).