10-[(3Z,7Z)-8-[2-[(1Z)-buta-1,3-dienyl]phenyl]-5,6-dimethylideneocta-1,3,7-trien-2-yl]-9-naphthalen-2-yl-2-phenylanthracene

C50H38 — CID 58194233

About 10-[(3Z,7Z)-8-[2-[(1Z)-buta-1,3-dienyl]phenyl]-5,6-dimethylideneocta-1,3,7-trien-2-yl]-9-naphthalen-2-yl-2-phenylanthracene

10-[(3Z,7Z)-8-[2-[(1Z)-buta-1,3-dienyl]phenyl]-5,6-dimethylideneocta-1,3,7-trien-2-yl]-9-naphthalen-2-yl-2-phenylanthracene (PubChem CID 58194233) has the molecular formula C50H38 and a molecular weight of 638.85 g/mol. Its IUPAC name is 10-[(3Z,7Z)-8-[2-[(1Z)-buta-1,3-dienyl]phenyl]-5,6-dimethylideneocta-1,3,7-trien-2-yl]-9-naphthalen-2-yl-2-phenylanthracene.

Molecular Properties

• Compound Name: 10-[(3Z,7Z)-8-[2-[(1Z)-buta-1,3-dienyl]phenyl]-5,6-dimethylideneocta-1,3,7-trien-2-yl]-9-naphthalen-2-yl-2-phenylanthracene
• PubChem CID: 58194233
• Molecular Formula: C50H38
• Molecular Weight: 638.85 g/mol
• Exact Mass: 638.30
• IUPAC Name: 10-[(3Z,7Z)-8-[2-[(1Z)-buta-1,3-dienyl]phenyl]-5,6-dimethylideneocta-1,3,7-trien-2-yl]-9-naphthalen-2-yl-2-phenylanthracene
• SMILES: C=C/C=C\c1ccccc1/C=C\C(=C)C(=C)/C=C\C(=C)c1c2ccccc2c(-c2ccc3ccccc3c2)c2cc(-c3ccccc3)ccc12
• InChI: InChI=1S/C50H38/c1-5-6-16-38-19-10-11-20-40(38)28-27-36(3)35(2)25-26-37(4)49-45-23-14-15-24-46(45)50(44-30-29-41-21-12-13-22-42(41)33-44)48-34-43(31-32-47(48)49)39-17-8-7-9-18-39/h5-34H,1-4H2/b16-6-,26-25-,28-27-
• InChIKey: LXXIWHYAXHBWJF-SLNMPMNBSA-N
• XLogP: 14.07
• TPSA: 0.00 Ų
• Rotatable Bonds: 10
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	638.85
LogP ≤ 5	14.07
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	0

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 10-[(3Z,7Z)-8-[2-[(1Z)-buta-1,3-dienyl]phenyl]-5,6-dimethylideneocta-1,3,7-trien-2-yl]-9-naphthalen-2-yl-2-phenylanthracene?

The IUPAC name of 10-[(3Z,7Z)-8-[2-[(1Z)-buta-1,3-dienyl]phenyl]-5,6-dimethylideneocta-1,3,7-trien-2-yl]-9-naphthalen-2-yl-2-phenylanthracene (CID 58194233) is 10-[(3Z,7Z)-8-[2-[(1Z)-buta-1,3-dienyl]phenyl]-5,6-dimethylideneocta-1,3,7-trien-2-yl]-9-naphthalen-2-yl-2-phenylanthracene.

What is the SMILES notation for 10-[(3Z,7Z)-8-[2-[(1Z)-buta-1,3-dienyl]phenyl]-5,6-dimethylideneocta-1,3,7-trien-2-yl]-9-naphthalen-2-yl-2-phenylanthracene?

The canonical SMILES for 10-[(3Z,7Z)-8-[2-[(1Z)-buta-1,3-dienyl]phenyl]-5,6-dimethylideneocta-1,3,7-trien-2-yl]-9-naphthalen-2-yl-2-phenylanthracene is C=C/C=C\c1ccccc1/C=C\C(=C)C(=C)/C=C\C(=C)c1c2ccccc2c(-c2ccc3ccccc3c2)c2cc(-c3ccccc3)ccc12.

What is the InChIKey of 10-[(3Z,7Z)-8-[2-[(1Z)-buta-1,3-dienyl]phenyl]-5,6-dimethylideneocta-1,3,7-trien-2-yl]-9-naphthalen-2-yl-2-phenylanthracene?

The InChIKey is LXXIWHYAXHBWJF-SLNMPMNBSA-N. The full InChI is InChI=1S/C50H38/c1-5-6-16-38-19-10-11-20-40(38)28-27-36(3)35(2)25-26-37(4)49-45-23-14-15-24-46(45)50(44-30-29-41-21-12-13-22-42(41)33-44)48-34-43(31-32-47(48)49)39-17-8-7-9-18-39/h5-34H,1-4H2/b16-6-,26-25-,28-27-.

What are the key properties of 10-[(3Z,7Z)-8-[2-[(1Z)-buta-1,3-dienyl]phenyl]-5,6-dimethylideneocta-1,3,7-trien-2-yl]-9-naphthalen-2-yl-2-phenylanthracene?

10-[(3Z,7Z)-8-[2-[(1Z)-buta-1,3-dienyl]phenyl]-5,6-dimethylideneocta-1,3,7-trien-2-yl]-9-naphthalen-2-yl-2-phenylanthracene has a molecular weight of 638.85 g/mol, XLogP of 14.07, 10 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.

Where does this data come from?

All data for 10-[(3Z,7Z)-8-[2-[(1Z)-buta-1,3-dienyl]phenyl]-5,6-dimethylideneocta-1,3,7-trien-2-yl]-9-naphthalen-2-yl-2-phenylanthracene is sourced from PubChem (CID 58194233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).