21,21-bis(4-phenylphenyl)-19-pyren-1-ylpentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15,17,19-decaene

C61H38 — CID 145333733

About 21,21-bis(4-phenylphenyl)-19-pyren-1-ylpentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15,17,19-decaene

21,21-bis(4-phenylphenyl)-19-pyren-1-ylpentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15,17,19-decaene (PubChem CID 145333733) has the molecular formula C61H38 and a molecular weight of 770.98 g/mol. Its IUPAC name is 21,21-bis(4-phenylphenyl)-19-pyren-1-ylpentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15,17,19-decaene.

Molecular Properties

• Compound Name: 21,21-bis(4-phenylphenyl)-19-pyren-1-ylpentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15,17,19-decaene
• PubChem CID: 145333733
• Molecular Formula: C61H38
• Molecular Weight: 770.98 g/mol
• Exact Mass: 770.30
• IUPAC Name: 21,21-bis(4-phenylphenyl)-19-pyren-1-ylpentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15,17,19-decaene
• SMILES: c1ccc(-c2ccc(C3(c4ccc(-c5ccccc5)cc4)c4c(cccc4-c4ccc5ccc6cccc7ccc4c5c67)-c4c3c3ccccc3c3ccccc43)cc2)cc1
• InChI: InChI=1S/C61H38/c1-3-13-39(14-4-1)41-27-33-46(34-28-41)61(47-35-29-42(30-36-47)40-15-5-2-6-16-40)59-53(50-37-31-45-26-25-43-17-11-18-44-32-38-52(50)57(45)56(43)44)23-12-24-55(59)58-51-21-9-7-19-48(51)49-20-8-10-22-54(49)60(58)61/h1-38H
• InChIKey: UVGKJPMKWWOMJB-UHFFFAOYSA-N
• XLogP: 16.25
• TPSA: 0.00 Ų
• Rotatable Bonds: 5
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	770.98
LogP ≤ 5	16.25
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 21,21-bis(4-phenylphenyl)-19-pyren-1-ylpentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15,17,19-decaene?

The IUPAC name of 21,21-bis(4-phenylphenyl)-19-pyren-1-ylpentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15,17,19-decaene (CID 145333733) is 21,21-bis(4-phenylphenyl)-19-pyren-1-ylpentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15,17,19-decaene.

What is the SMILES notation for 21,21-bis(4-phenylphenyl)-19-pyren-1-ylpentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15,17,19-decaene?

The canonical SMILES for 21,21-bis(4-phenylphenyl)-19-pyren-1-ylpentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15,17,19-decaene is c1ccc(-c2ccc(C3(c4ccc(-c5ccccc5)cc4)c4c(cccc4-c4ccc5ccc6cccc7ccc4c5c67)-c4c3c3ccccc3c3ccccc43)cc2)cc1.

What is the InChIKey of 21,21-bis(4-phenylphenyl)-19-pyren-1-ylpentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15,17,19-decaene?

The InChIKey is UVGKJPMKWWOMJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C61H38/c1-3-13-39(14-4-1)41-27-33-46(34-28-41)61(47-35-29-42(30-36-47)40-15-5-2-6-16-40)59-53(50-37-31-45-26-25-43-17-11-18-44-32-38-52(50)57(45)56(43)44)23-12-24-55(59)58-51-21-9-7-19-48(51)49-20-8-10-22-54(49)60(58)61/h1-38H.

What are the key properties of 21,21-bis(4-phenylphenyl)-19-pyren-1-ylpentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15,17,19-decaene?

21,21-bis(4-phenylphenyl)-19-pyren-1-ylpentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15,17,19-decaene has a molecular weight of 770.98 g/mol, XLogP of 16.25, 5 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.

Where does this data come from?

All data for 21,21-bis(4-phenylphenyl)-19-pyren-1-ylpentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15,17,19-decaene is sourced from PubChem (CID 145333733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).