5-[3-(9,9-dimethyl-7-naphthalen-2-ylfluoren-2-yl)phenyl]benzo[c]phenanthrene

C49H34 — CID 58569070

About 5-[3-(9,9-dimethyl-7-naphthalen-2-ylfluoren-2-yl)phenyl]benzo[c]phenanthrene

5-[3-(9,9-dimethyl-7-naphthalen-2-ylfluoren-2-yl)phenyl]benzo[c]phenanthrene (PubChem CID 58569070) has the molecular formula C49H34 and a molecular weight of 622.81 g/mol. Its IUPAC name is 5-[3-(9,9-dimethyl-7-naphthalen-2-ylfluoren-2-yl)phenyl]benzo[c]phenanthrene.

Molecular Properties

• Compound Name: 5-[3-(9,9-dimethyl-7-naphthalen-2-ylfluoren-2-yl)phenyl]benzo[c]phenanthrene
• PubChem CID: 58569070
• Molecular Formula: C49H34
• Molecular Weight: 622.81 g/mol
• Exact Mass: 622.27
• IUPAC Name: 5-[3-(9,9-dimethyl-7-naphthalen-2-ylfluoren-2-yl)phenyl]benzo[c]phenanthrene
• SMILES: CC1(C)c2cc(-c3cccc(-c4cc5ccc6ccccc6c5c5ccccc45)c3)ccc2-c2ccc(-c3ccc4ccccc4c3)cc21
• InChI: InChI=1S/C49H34/c1-49(2)46-29-36(22-24-42(46)43-25-23-37(30-47(43)49)35-20-18-31-10-3-4-12-33(31)26-35)34-13-9-14-38(27-34)45-28-39-21-19-32-11-5-6-15-40(32)48(39)44-17-8-7-16-41(44)45/h3-30H,1-2H3
• InChIKey: BYDDEORFKJZDLV-UHFFFAOYSA-N
• XLogP: 13.61
• TPSA: 0.00 Ų
• Rotatable Bonds: 3
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	622.81
LogP ≤ 5	13.61
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 5-[3-(9,9-dimethyl-7-naphthalen-2-ylfluoren-2-yl)phenyl]benzo[c]phenanthrene?

The IUPAC name of 5-[3-(9,9-dimethyl-7-naphthalen-2-ylfluoren-2-yl)phenyl]benzo[c]phenanthrene (CID 58569070) is 5-[3-(9,9-dimethyl-7-naphthalen-2-ylfluoren-2-yl)phenyl]benzo[c]phenanthrene.

What is the SMILES notation for 5-[3-(9,9-dimethyl-7-naphthalen-2-ylfluoren-2-yl)phenyl]benzo[c]phenanthrene?

The canonical SMILES for 5-[3-(9,9-dimethyl-7-naphthalen-2-ylfluoren-2-yl)phenyl]benzo[c]phenanthrene is CC1(C)c2cc(-c3cccc(-c4cc5ccc6ccccc6c5c5ccccc45)c3)ccc2-c2ccc(-c3ccc4ccccc4c3)cc21.

What is the InChIKey of 5-[3-(9,9-dimethyl-7-naphthalen-2-ylfluoren-2-yl)phenyl]benzo[c]phenanthrene?

The InChIKey is BYDDEORFKJZDLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C49H34/c1-49(2)46-29-36(22-24-42(46)43-25-23-37(30-47(43)49)35-20-18-31-10-3-4-12-33(31)26-35)34-13-9-14-38(27-34)45-28-39-21-19-32-11-5-6-15-40(32)48(39)44-17-8-7-16-41(44)45/h3-30H,1-2H3.

What are the key properties of 5-[3-(9,9-dimethyl-7-naphthalen-2-ylfluoren-2-yl)phenyl]benzo[c]phenanthrene?

5-[3-(9,9-dimethyl-7-naphthalen-2-ylfluoren-2-yl)phenyl]benzo[c]phenanthrene has a molecular weight of 622.81 g/mol, XLogP of 13.61, 3 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[3-(9,9-dimethyl-7-naphthalen-2-ylfluoren-2-yl)phenyl]benzo[c]phenanthrene is sourced from PubChem (CID 58569070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).