10-[3-[7-[4-[3-ethenyl-2-[(Z)-prop-1-enyl]-1-benzofuran-7-yl]phenyl]-9,9-dimethylfluoren-2-yl]phenyl]phenanthro[9,10-b]pyrazine

C56H40N2O — CID 129075806

About 10-[3-[7-[4-[3-ethenyl-2-[(Z)-prop-1-enyl]-1-benzofuran-7-yl]phenyl]-9,9-dimethylfluoren-2-yl]phenyl]phenanthro[9,10-b]pyrazine

10-[3-[7-[4-[3-ethenyl-2-[(Z)-prop-1-enyl]-1-benzofuran-7-yl]phenyl]-9,9-dimethylfluoren-2-yl]phenyl]phenanthro[9,10-b]pyrazine (PubChem CID 129075806) has the molecular formula C56H40N2O and a molecular weight of 756.95 g/mol. Its IUPAC name is 10-[3-[7-[4-[3-ethenyl-2-[(Z)-prop-1-enyl]-1-benzofuran-7-yl]phenyl]-9,9-dimethylfluoren-2-yl]phenyl]phenanthro[9,10-b]pyrazine.

Molecular Properties

• Compound Name: 10-[3-[7-[4-[3-ethenyl-2-[(Z)-prop-1-enyl]-1-benzofuran-7-yl]phenyl]-9,9-dimethylfluoren-2-yl]phenyl]phenanthro[9,10-b]pyrazine
• PubChem CID: 129075806
• Molecular Formula: C56H40N2O
• Molecular Weight: 756.95 g/mol
• Exact Mass: 756.31
• IUPAC Name: 10-[3-[7-[4-[3-ethenyl-2-[(Z)-prop-1-enyl]-1-benzofuran-7-yl]phenyl]-9,9-dimethylfluoren-2-yl]phenyl]phenanthro[9,10-b]pyrazine
• SMILES: C=Cc1c(/C=C\C)oc2c(-c3ccc(-c4ccc5c(c4)C(C)(C)c4cc(-c6cccc(-c7ccc8c(c7)c7ccccc7c7nccnc87)c6)ccc4-5)cc3)cccc12
• InChI: InChI=1S/C56H40N2O/c1-5-11-52-41(6-2)48-17-10-16-42(55(48)59-52)35-20-18-34(19-21-35)39-22-25-44-45-26-23-40(33-51(45)56(3,4)50(44)32-39)37-13-9-12-36(30-37)38-24-27-47-49(31-38)43-14-7-8-15-46(43)53-54(47)58-29-28-57-53/h5-33H,2H2,1,3-4H3/b11-5-
• InChIKey: CTELMTSWARDLPB-WZUFQYTHSA-N
• XLogP: 15.33
• TPSA: 38.92 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 6
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	756.95
LogP ≤ 5	15.33
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 10-[3-[7-[4-[3-ethenyl-2-[(Z)-prop-1-enyl]-1-benzofuran-7-yl]phenyl]-9,9-dimethylfluoren-2-yl]phenyl]phenanthro[9,10-b]pyrazine?

The IUPAC name of 10-[3-[7-[4-[3-ethenyl-2-[(Z)-prop-1-enyl]-1-benzofuran-7-yl]phenyl]-9,9-dimethylfluoren-2-yl]phenyl]phenanthro[9,10-b]pyrazine (CID 129075806) is 10-[3-[7-[4-[3-ethenyl-2-[(Z)-prop-1-enyl]-1-benzofuran-7-yl]phenyl]-9,9-dimethylfluoren-2-yl]phenyl]phenanthro[9,10-b]pyrazine.

What is the SMILES notation for 10-[3-[7-[4-[3-ethenyl-2-[(Z)-prop-1-enyl]-1-benzofuran-7-yl]phenyl]-9,9-dimethylfluoren-2-yl]phenyl]phenanthro[9,10-b]pyrazine?

The canonical SMILES for 10-[3-[7-[4-[3-ethenyl-2-[(Z)-prop-1-enyl]-1-benzofuran-7-yl]phenyl]-9,9-dimethylfluoren-2-yl]phenyl]phenanthro[9,10-b]pyrazine is C=Cc1c(/C=C\C)oc2c(-c3ccc(-c4ccc5c(c4)C(C)(C)c4cc(-c6cccc(-c7ccc8c(c7)c7ccccc7c7nccnc87)c6)ccc4-5)cc3)cccc12.

What is the InChIKey of 10-[3-[7-[4-[3-ethenyl-2-[(Z)-prop-1-enyl]-1-benzofuran-7-yl]phenyl]-9,9-dimethylfluoren-2-yl]phenyl]phenanthro[9,10-b]pyrazine?

The InChIKey is CTELMTSWARDLPB-WZUFQYTHSA-N. The full InChI is InChI=1S/C56H40N2O/c1-5-11-52-41(6-2)48-17-10-16-42(55(48)59-52)35-20-18-34(19-21-35)39-22-25-44-45-26-23-40(33-51(45)56(3,4)50(44)32-39)37-13-9-12-36(30-37)38-24-27-47-49(31-38)43-14-7-8-15-46(43)53-54(47)58-29-28-57-53/h5-33H,2H2,1,3-4H3/b11-5-.

What are the key properties of 10-[3-[7-[4-[3-ethenyl-2-[(Z)-prop-1-enyl]-1-benzofuran-7-yl]phenyl]-9,9-dimethylfluoren-2-yl]phenyl]phenanthro[9,10-b]pyrazine?

10-[3-[7-[4-[3-ethenyl-2-[(Z)-prop-1-enyl]-1-benzofuran-7-yl]phenyl]-9,9-dimethylfluoren-2-yl]phenyl]phenanthro[9,10-b]pyrazine has a molecular weight of 756.95 g/mol, XLogP of 15.33, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 10-[3-[7-[4-[3-ethenyl-2-[(Z)-prop-1-enyl]-1-benzofuran-7-yl]phenyl]-9,9-dimethylfluoren-2-yl]phenyl]phenanthro[9,10-b]pyrazine is sourced from PubChem (CID 129075806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).