9,10-bis[4-(2,2-diphenylethenyl)phenyl]anthracene;1-[3,5-di(pyren-1-yl)phenyl]pyrene

C108H68 — CID 161350530

About 9,10-bis[4-(2,2-diphenylethenyl)phenyl]anthracene;1-[3,5-di(pyren-1-yl)phenyl]pyrene

9,10-bis[4-(2,2-diphenylethenyl)phenyl]anthracene;1-[3,5-di(pyren-1-yl)phenyl]pyrene (PubChem CID 161350530) has the molecular formula C108H68 and a molecular weight of 1365.73 g/mol. Its IUPAC name is 9,10-bis[4-(2,2-diphenylethenyl)phenyl]anthracene;1-[3,5-di(pyren-1-yl)phenyl]pyrene.

Molecular Properties

• Compound Name: 9,10-bis[4-(2,2-diphenylethenyl)phenyl]anthracene;1-[3,5-di(pyren-1-yl)phenyl]pyrene
• PubChem CID: 161350530
• Molecular Formula: C108H68
• Molecular Weight: 1365.73 g/mol
• Exact Mass: 1364.53
• IUPAC Name: 9,10-bis[4-(2,2-diphenylethenyl)phenyl]anthracene;1-[3,5-di(pyren-1-yl)phenyl]pyrene
• SMILES: C(=C(c1ccccc1)c1ccccc1)c1ccc(-c2c3ccccc3c(-c3ccc(C=C(c4ccccc4)c4ccccc4)cc3)c3ccccc23)cc1.c1cc2ccc3ccc(-c4cc(-c5ccc6ccc7cccc8ccc5c6c78)cc(-c5ccc6ccc7cccc8ccc5c6c78)c4)c4ccc(c1)c2c34
• InChI: InChI=1S/C54H30.C54H38/c1-4-31-10-13-37-16-22-43(46-25-19-34(7-1)49(31)52(37)46)40-28-41(44-23-17-38-14-11-32-5-2-8-35-20-26-47(44)53(38)50(32)35)30-42(29-40)45-24-18-39-15-12-33-6-3-9-36-21-27-48(45)54(39)51(33)36;1-5-17-41(18-6-1)51(42-19-7-2-8-20-42)37-39-29-33-45(34-30-39)53-47-25-13-15-27-49(47)54(50-28-16-14-26-48(50)53)46-35-31-40(32-36-46)38-52(43-21-9-3-10-22-43)44-23-11-4-12-24-44/h1-30H;1-38H
• InChIKey: VNWGKEJEHLQRFG-UHFFFAOYSA-N
• XLogP: 29.88
• TPSA: 0.00 Ų
• Rotatable Bonds: 11
• Heavy Atoms: 108
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1365.73
LogP ≤ 5	29.88
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': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}, {'alert_name': 'stilbene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 9,10-bis[4-(2,2-diphenylethenyl)phenyl]anthracene;1-[3,5-di(pyren-1-yl)phenyl]pyrene?

The IUPAC name of 9,10-bis[4-(2,2-diphenylethenyl)phenyl]anthracene;1-[3,5-di(pyren-1-yl)phenyl]pyrene (CID 161350530) is 9,10-bis[4-(2,2-diphenylethenyl)phenyl]anthracene;1-[3,5-di(pyren-1-yl)phenyl]pyrene.

What is the SMILES notation for 9,10-bis[4-(2,2-diphenylethenyl)phenyl]anthracene;1-[3,5-di(pyren-1-yl)phenyl]pyrene?

The canonical SMILES for 9,10-bis[4-(2,2-diphenylethenyl)phenyl]anthracene;1-[3,5-di(pyren-1-yl)phenyl]pyrene is C(=C(c1ccccc1)c1ccccc1)c1ccc(-c2c3ccccc3c(-c3ccc(C=C(c4ccccc4)c4ccccc4)cc3)c3ccccc23)cc1.c1cc2ccc3ccc(-c4cc(-c5ccc6ccc7cccc8ccc5c6c78)cc(-c5ccc6ccc7cccc8ccc5c6c78)c4)c4ccc(c1)c2c34.

What is the InChIKey of 9,10-bis[4-(2,2-diphenylethenyl)phenyl]anthracene;1-[3,5-di(pyren-1-yl)phenyl]pyrene?

The InChIKey is VNWGKEJEHLQRFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C54H30.C54H38/c1-4-31-10-13-37-16-22-43(46-25-19-34(7-1)49(31)52(37)46)40-28-41(44-23-17-38-14-11-32-5-2-8-35-20-26-47(44)53(38)50(32)35)30-42(29-40)45-24-18-39-15-12-33-6-3-9-36-21-27-48(45)54(39)51(33)36;1-5-17-41(18-6-1)51(42-19-7-2-8-20-42)37-39-29-33-45(34-30-39)53-47-25-13-15-27-49(47)54(50-28-16-14-26-48(50)53)46-35-31-40(32-36-46)38-52(43-21-9-3-10-22-43)44-23-11-4-12-24-44/h1-30H;1-38H.

What are the key properties of 9,10-bis[4-(2,2-diphenylethenyl)phenyl]anthracene;1-[3,5-di(pyren-1-yl)phenyl]pyrene?

9,10-bis[4-(2,2-diphenylethenyl)phenyl]anthracene;1-[3,5-di(pyren-1-yl)phenyl]pyrene has a molecular weight of 1365.73 g/mol, XLogP of 29.88, 11 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.

Where does this data come from?

All data for 9,10-bis[4-(2,2-diphenylethenyl)phenyl]anthracene;1-[3,5-di(pyren-1-yl)phenyl]pyrene is sourced from PubChem (CID 161350530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).