2-[4-[4,7-dimethyl-9-[(E)-2-phenylethenyl]-1,10-phenanthrolin-2-yl]phenyl]-4,7-dimethyl-9-[(E)-2-phenylethenyl]-1,10-phenanthroline

C50H38N4 — CID 70667674

IUPAC2-[4-[4,7-dimethyl-9-[(E)-2-phenylethenyl]-1,10-phenanthrolin-2-yl]phenyl]-4,7-dimethyl-9-[(E)-2-phenylethenyl]-1,10-phenanthroline
SMILESCc1cc(/C=C/c2ccccc2)nc2c1ccc1c(C)cc(-c3ccc(-c4cc(C)c5ccc6c(C)cc(/C=C/c7ccccc7)nc6c5n4)cc3)nc12
InChIInChI=1S/C50H38N4/c1-31-27-39(21-15-35-11-7-5-8-12-35)51-47-41(31)23-25-43-33(3)29-45(53-49(43)47)37-17-19-38(20-18-37)46-30-34(4)44-26-24-42-32(2)28-40(52-48(42)50(44)54-46)22-16-36-13-9-6-10-14-36/h5-30H,1-4H3/b21-15+,22-16+
InChIKeyXOCNXSBRJDZKNH-YHARCJFQSA-N
MW694.88 g/mol
LogP12.79
Rot. Bonds6

About 2-[4-[4,7-dimethyl-9-[(E)-2-phenylethenyl]-1,10-phenanthrolin-2-yl]phenyl]-4,7-dimethyl-9-[(E)-2-phenylethenyl]-1,10-phenanthroline

2-[4-[4,7-dimethyl-9-[(E)-2-phenylethenyl]-1,10-phenanthrolin-2-yl]phenyl]-4,7-dimethyl-9-[(E)-2-phenylethenyl]-1,10-phenanthroline (PubChem CID 70667674) has the molecular formula C50H38N4 and a molecular weight of 694.88 g/mol. Its IUPAC name is 2-[4-[4,7-dimethyl-9-[(E)-2-phenylethenyl]-1,10-phenanthrolin-2-yl]phenyl]-4,7-dimethyl-9-[(E)-2-phenylethenyl]-1,10-phenanthroline.

Molecular Properties

Compound Name2-[4-[4,7-dimethyl-9-[(E)-2-phenylethenyl]-1,10-phenanthrolin-2-yl]phenyl]-4,7-dimethyl-9-[(E)-2-phenylethenyl]-1,10-phenanthroline
PubChem CID70667674
Molecular FormulaC50H38N4
Molecular Weight694.88 g/mol
Exact Mass694.31
IUPAC Name2-[4-[4,7-dimethyl-9-[(E)-2-phenylethenyl]-1,10-phenanthrolin-2-yl]phenyl]-4,7-dimethyl-9-[(E)-2-phenylethenyl]-1,10-phenanthroline
SMILESCc1cc(/C=C/c2ccccc2)nc2c1ccc1c(C)cc(-c3ccc(-c4cc(C)c5ccc6c(C)cc(/C=C/c7ccccc7)nc6c5n4)cc3)nc12
InChIInChI=1S/C50H38N4/c1-31-27-39(21-15-35-11-7-5-8-12-35)51-47-41(31)23-25-43-33(3)29-45(53-49(43)47)37-17-19-38(20-18-37)46-30-34(4)44-26-24-42-32(2)28-40(52-48(42)50(44)54-46)22-16-36-13-9-6-10-14-36/h5-30H,1-4H3/b21-15+,22-16+
InChIKeyXOCNXSBRJDZKNH-YHARCJFQSA-N
XLogP12.79
TPSA51.56 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500694.88
LogP ≤ 512.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 2-[4-[4,7-dimethyl-9-[(E)-2-phenylethenyl]-1,10-phenanthrolin-2-yl]phenyl]-4,7-dimethyl-9-[(E)-2-phenylethenyl]-1,10-phenanthroline with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[4,7-dimethyl-9-[(E)-2-phenylethenyl]-1,10-phenanthrolin-2-yl]phenyl]-4,7-dimethyl-9-[(E)-2-phenylethenyl]-1,10-phenanthroline?
The IUPAC name of 2-[4-[4,7-dimethyl-9-[(E)-2-phenylethenyl]-1,10-phenanthrolin-2-yl]phenyl]-4,7-dimethyl-9-[(E)-2-phenylethenyl]-1,10-phenanthroline (CID 70667674) is 2-[4-[4,7-dimethyl-9-[(E)-2-phenylethenyl]-1,10-phenanthrolin-2-yl]phenyl]-4,7-dimethyl-9-[(E)-2-phenylethenyl]-1,10-phenanthroline.
What is the SMILES notation for 2-[4-[4,7-dimethyl-9-[(E)-2-phenylethenyl]-1,10-phenanthrolin-2-yl]phenyl]-4,7-dimethyl-9-[(E)-2-phenylethenyl]-1,10-phenanthroline?
The canonical SMILES for 2-[4-[4,7-dimethyl-9-[(E)-2-phenylethenyl]-1,10-phenanthrolin-2-yl]phenyl]-4,7-dimethyl-9-[(E)-2-phenylethenyl]-1,10-phenanthroline is Cc1cc(/C=C/c2ccccc2)nc2c1ccc1c(C)cc(-c3ccc(-c4cc(C)c5ccc6c(C)cc(/C=C/c7ccccc7)nc6c5n4)cc3)nc12.
What is the InChIKey of 2-[4-[4,7-dimethyl-9-[(E)-2-phenylethenyl]-1,10-phenanthrolin-2-yl]phenyl]-4,7-dimethyl-9-[(E)-2-phenylethenyl]-1,10-phenanthroline?
The InChIKey is XOCNXSBRJDZKNH-YHARCJFQSA-N. The full InChI is InChI=1S/C50H38N4/c1-31-27-39(21-15-35-11-7-5-8-12-35)51-47-41(31)23-25-43-33(3)29-45(53-49(43)47)37-17-19-38(20-18-37)46-30-34(4)44-26-24-42-32(2)28-40(52-48(42)50(44)54-46)22-16-36-13-9-6-10-14-36/h5-30H,1-4H3/b21-15+,22-16+.
What are the key properties of 2-[4-[4,7-dimethyl-9-[(E)-2-phenylethenyl]-1,10-phenanthrolin-2-yl]phenyl]-4,7-dimethyl-9-[(E)-2-phenylethenyl]-1,10-phenanthroline?
2-[4-[4,7-dimethyl-9-[(E)-2-phenylethenyl]-1,10-phenanthrolin-2-yl]phenyl]-4,7-dimethyl-9-[(E)-2-phenylethenyl]-1,10-phenanthroline has a molecular weight of 694.88 g/mol, XLogP of 12.79, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[4,7-dimethyl-9-[(E)-2-phenylethenyl]-1,10-phenanthrolin-2-yl]phenyl]-4,7-dimethyl-9-[(E)-2-phenylethenyl]-1,10-phenanthroline is sourced from PubChem (CID 70667674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).