1-[4-[2-[3-(4,6-dihydropyren-1-yl)phenyl]phenyl]cyclohexa-2,4-dien-1-yl]pyrene

C50H34 — CID 143388675

About 1-[4-[2-[3-(4,6-dihydropyren-1-yl)phenyl]phenyl]cyclohexa-2,4-dien-1-yl]pyrene

1-[4-[2-[3-(4,6-dihydropyren-1-yl)phenyl]phenyl]cyclohexa-2,4-dien-1-yl]pyrene (PubChem CID 143388675) has the molecular formula C50H34 and a molecular weight of 634.82 g/mol. Its IUPAC name is 1-[4-[2-[3-(4,6-dihydropyren-1-yl)phenyl]phenyl]cyclohexa-2,4-dien-1-yl]pyrene.

Molecular Properties

• Compound Name: 1-[4-[2-[3-(4,6-dihydropyren-1-yl)phenyl]phenyl]cyclohexa-2,4-dien-1-yl]pyrene
• PubChem CID: 143388675
• Molecular Formula: C50H34
• Molecular Weight: 634.82 g/mol
• Exact Mass: 634.27
• IUPAC Name: 1-[4-[2-[3-(4,6-dihydropyren-1-yl)phenyl]phenyl]cyclohexa-2,4-dien-1-yl]pyrene
• SMILES: C1=Cc2ccc3c(-c4cccc(-c5ccccc5C5=CCC(c6ccc7ccc8cccc9ccc6c7c89)C=C5)c4)ccc4c3c2C(=CC4)C1
• InChI: InChI=1S/C50H34/c1-2-13-42(39-10-5-11-40(30-39)44-27-23-38-21-19-34-7-4-9-36-25-29-46(44)50(38)48(34)36)41(12-1)31-14-16-32(17-15-31)43-26-22-37-20-18-33-6-3-8-35-24-28-45(43)49(37)47(33)35/h1-6,8-16,18-20,22-30,32H,7,17,21H2
• InChIKey: XUJBJZYLFGPDIB-UHFFFAOYSA-N
• XLogP: 13.55
• TPSA: 0.00 Ų
• Rotatable Bonds: 4
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	634.82
LogP ≤ 5	13.55
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 1-[4-[2-[3-(4,6-dihydropyren-1-yl)phenyl]phenyl]cyclohexa-2,4-dien-1-yl]pyrene?

The IUPAC name of 1-[4-[2-[3-(4,6-dihydropyren-1-yl)phenyl]phenyl]cyclohexa-2,4-dien-1-yl]pyrene (CID 143388675) is 1-[4-[2-[3-(4,6-dihydropyren-1-yl)phenyl]phenyl]cyclohexa-2,4-dien-1-yl]pyrene.

What is the SMILES notation for 1-[4-[2-[3-(4,6-dihydropyren-1-yl)phenyl]phenyl]cyclohexa-2,4-dien-1-yl]pyrene?

The canonical SMILES for 1-[4-[2-[3-(4,6-dihydropyren-1-yl)phenyl]phenyl]cyclohexa-2,4-dien-1-yl]pyrene is C1=Cc2ccc3c(-c4cccc(-c5ccccc5C5=CCC(c6ccc7ccc8cccc9ccc6c7c89)C=C5)c4)ccc4c3c2C(=CC4)C1.

What is the InChIKey of 1-[4-[2-[3-(4,6-dihydropyren-1-yl)phenyl]phenyl]cyclohexa-2,4-dien-1-yl]pyrene?

The InChIKey is XUJBJZYLFGPDIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H34/c1-2-13-42(39-10-5-11-40(30-39)44-27-23-38-21-19-34-7-4-9-36-25-29-46(44)50(38)48(34)36)41(12-1)31-14-16-32(17-15-31)43-26-22-37-20-18-33-6-3-8-35-24-28-45(43)49(37)47(33)35/h1-6,8-16,18-20,22-30,32H,7,17,21H2.

What are the key properties of 1-[4-[2-[3-(4,6-dihydropyren-1-yl)phenyl]phenyl]cyclohexa-2,4-dien-1-yl]pyrene?

1-[4-[2-[3-(4,6-dihydropyren-1-yl)phenyl]phenyl]cyclohexa-2,4-dien-1-yl]pyrene has a molecular weight of 634.82 g/mol, XLogP of 13.55, 4 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[2-[3-(4,6-dihydropyren-1-yl)phenyl]phenyl]cyclohexa-2,4-dien-1-yl]pyrene is sourced from PubChem (CID 143388675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).