2'-[12-(4-naphthalen-1-ylphenyl)chrysen-6-yl]spiro[benzo[a]phenalene-7,9'-fluorene]

C63H38 — CID 153485109

About 2'-[12-(4-naphthalen-1-ylphenyl)chrysen-6-yl]spiro[benzo[a]phenalene-7,9'-fluorene]

2'-[12-(4-naphthalen-1-ylphenyl)chrysen-6-yl]spiro[benzo[a]phenalene-7,9'-fluorene] (PubChem CID 153485109) has the molecular formula C63H38 and a molecular weight of 795.00 g/mol. Its IUPAC name is 2'-[12-(4-naphthalen-1-ylphenyl)chrysen-6-yl]spiro[benzo[a]phenalene-7,9'-fluorene].

Molecular Properties

• Compound Name: 2'-[12-(4-naphthalen-1-ylphenyl)chrysen-6-yl]spiro[benzo[a]phenalene-7,9'-fluorene]
• PubChem CID: 153485109
• Molecular Formula: C63H38
• Molecular Weight: 795.00 g/mol
• Exact Mass: 794.30
• IUPAC Name: 2'-[12-(4-naphthalen-1-ylphenyl)chrysen-6-yl]spiro[benzo[a]phenalene-7,9'-fluorene]
• SMILES: c1ccc2c(c1)-c1ccc(-c3cc4c5ccccc5c(-c5ccc(-c6cccc7ccccc67)cc5)cc4c4ccccc34)cc1C21c2ccccc2-c2cccc3cccc1c23
• InChI: InChI=1S/C63H38/c1-2-18-44-39(14-1)15-11-25-45(44)40-30-32-41(33-31-40)54-37-56-49-22-6-4-20-47(49)55(38-57(56)48-21-5-3-19-46(48)54)43-34-35-52-50-23-7-9-27-58(50)63(61(52)36-43)59-28-10-8-24-51(59)53-26-12-16-42-17-13-29-60(63)62(42)53/h1-38H
• InChIKey: ZRWPPMRYXCJZAY-UHFFFAOYSA-N
• XLogP: 16.80
• TPSA: 0.00 Ų
• Rotatable Bonds: 3
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	795.00
LogP ≤ 5	16.80
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'-[12-(4-naphthalen-1-ylphenyl)chrysen-6-yl]spiro[benzo[a]phenalene-7,9'-fluorene]?

The IUPAC name of 2'-[12-(4-naphthalen-1-ylphenyl)chrysen-6-yl]spiro[benzo[a]phenalene-7,9'-fluorene] (CID 153485109) is 2'-[12-(4-naphthalen-1-ylphenyl)chrysen-6-yl]spiro[benzo[a]phenalene-7,9'-fluorene].

What is the SMILES notation for 2'-[12-(4-naphthalen-1-ylphenyl)chrysen-6-yl]spiro[benzo[a]phenalene-7,9'-fluorene]?

The canonical SMILES for 2'-[12-(4-naphthalen-1-ylphenyl)chrysen-6-yl]spiro[benzo[a]phenalene-7,9'-fluorene] is c1ccc2c(c1)-c1ccc(-c3cc4c5ccccc5c(-c5ccc(-c6cccc7ccccc67)cc5)cc4c4ccccc34)cc1C21c2ccccc2-c2cccc3cccc1c23.

What is the InChIKey of 2'-[12-(4-naphthalen-1-ylphenyl)chrysen-6-yl]spiro[benzo[a]phenalene-7,9'-fluorene]?

The InChIKey is ZRWPPMRYXCJZAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C63H38/c1-2-18-44-39(14-1)15-11-25-45(44)40-30-32-41(33-31-40)54-37-56-49-22-6-4-20-47(49)55(38-57(56)48-21-5-3-19-46(48)54)43-34-35-52-50-23-7-9-27-58(50)63(61(52)36-43)59-28-10-8-24-51(59)53-26-12-16-42-17-13-29-60(63)62(42)53/h1-38H.

What are the key properties of 2'-[12-(4-naphthalen-1-ylphenyl)chrysen-6-yl]spiro[benzo[a]phenalene-7,9'-fluorene]?

2'-[12-(4-naphthalen-1-ylphenyl)chrysen-6-yl]spiro[benzo[a]phenalene-7,9'-fluorene] has a molecular weight of 795.00 g/mol, XLogP of 16.80, 3 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.

Where does this data come from?

All data for 2'-[12-(4-naphthalen-1-ylphenyl)chrysen-6-yl]spiro[benzo[a]phenalene-7,9'-fluorene] is sourced from PubChem (CID 153485109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).