2-[6-[4-[4-[4-(4,6-dihydropyren-1-yl)phenyl]phenyl]phenyl]pyren-1-yl]-2,3-dihydro-1-benzothiophene

C58H38S — CID 89147245

About 2-[6-[4-[4-[4-(4,6-dihydropyren-1-yl)phenyl]phenyl]phenyl]pyren-1-yl]-2,3-dihydro-1-benzothiophene

2-[6-[4-[4-[4-(4,6-dihydropyren-1-yl)phenyl]phenyl]phenyl]pyren-1-yl]-2,3-dihydro-1-benzothiophene (PubChem CID 89147245) has the molecular formula C58H38S and a molecular weight of 767.01 g/mol. Its IUPAC name is 2-[6-[4-[4-[4-(4,6-dihydropyren-1-yl)phenyl]phenyl]phenyl]pyren-1-yl]-2,3-dihydro-1-benzothiophene.

Molecular Properties

• Compound Name: 2-[6-[4-[4-[4-(4,6-dihydropyren-1-yl)phenyl]phenyl]phenyl]pyren-1-yl]-2,3-dihydro-1-benzothiophene
• PubChem CID: 89147245
• Molecular Formula: C58H38S
• Molecular Weight: 767.01 g/mol
• Exact Mass: 766.27
• IUPAC Name: 2-[6-[4-[4-[4-(4,6-dihydropyren-1-yl)phenyl]phenyl]phenyl]pyren-1-yl]-2,3-dihydro-1-benzothiophene
• SMILES: C1=Cc2ccc3c(-c4ccc(-c5ccc(-c6ccc(-c7ccc8ccc9c(C%10Cc%11ccccc%11S%10)ccc%10ccc7c8c%109)cc6)cc5)cc4)ccc4c3c2C(=CC4)C1
• InChI: InChI=1S/C58H38S/c1-2-7-53-46(4-1)34-54(59-53)49-30-24-45-26-32-51-48(29-23-44-27-33-52(49)58(45)57(44)51)40-18-14-38(15-19-40)36-10-8-35(9-11-36)37-12-16-39(17-13-37)47-28-22-43-21-20-41-5-3-6-42-25-31-50(47)56(43)55(41)42/h1-4,6-20,22-33,54H,5,21,34H2
• InChIKey: OPCQSIBAOOVBAH-UHFFFAOYSA-N
• XLogP: 16.15
• TPSA: 0.00 Ų
• H-Bond Acceptors: 1
• Rotatable Bonds: 5
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	767.01
LogP ≤ 5	16.15
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	1

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-[4-[4-[4-(4,6-dihydropyren-1-yl)phenyl]phenyl]phenyl]pyren-1-yl]-2,3-dihydro-1-benzothiophene?

The IUPAC name of 2-[6-[4-[4-[4-(4,6-dihydropyren-1-yl)phenyl]phenyl]phenyl]pyren-1-yl]-2,3-dihydro-1-benzothiophene (CID 89147245) is 2-[6-[4-[4-[4-(4,6-dihydropyren-1-yl)phenyl]phenyl]phenyl]pyren-1-yl]-2,3-dihydro-1-benzothiophene.

What is the SMILES notation for 2-[6-[4-[4-[4-(4,6-dihydropyren-1-yl)phenyl]phenyl]phenyl]pyren-1-yl]-2,3-dihydro-1-benzothiophene?

The canonical SMILES for 2-[6-[4-[4-[4-(4,6-dihydropyren-1-yl)phenyl]phenyl]phenyl]pyren-1-yl]-2,3-dihydro-1-benzothiophene is C1=Cc2ccc3c(-c4ccc(-c5ccc(-c6ccc(-c7ccc8ccc9c(C%10Cc%11ccccc%11S%10)ccc%10ccc7c8c%109)cc6)cc5)cc4)ccc4c3c2C(=CC4)C1.

What is the InChIKey of 2-[6-[4-[4-[4-(4,6-dihydropyren-1-yl)phenyl]phenyl]phenyl]pyren-1-yl]-2,3-dihydro-1-benzothiophene?

The InChIKey is OPCQSIBAOOVBAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C58H38S/c1-2-7-53-46(4-1)34-54(59-53)49-30-24-45-26-32-51-48(29-23-44-27-33-52(49)58(45)57(44)51)40-18-14-38(15-19-40)36-10-8-35(9-11-36)37-12-16-39(17-13-37)47-28-22-43-21-20-41-5-3-6-42-25-31-50(47)56(43)55(41)42/h1-4,6-20,22-33,54H,5,21,34H2.

What are the key properties of 2-[6-[4-[4-[4-(4,6-dihydropyren-1-yl)phenyl]phenyl]phenyl]pyren-1-yl]-2,3-dihydro-1-benzothiophene?

2-[6-[4-[4-[4-(4,6-dihydropyren-1-yl)phenyl]phenyl]phenyl]pyren-1-yl]-2,3-dihydro-1-benzothiophene has a molecular weight of 767.01 g/mol, XLogP of 16.15, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[6-[4-[4-[4-(4,6-dihydropyren-1-yl)phenyl]phenyl]phenyl]pyren-1-yl]-2,3-dihydro-1-benzothiophene is sourced from PubChem (CID 89147245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).