9-[2,5-dimethyl-4-(9-methyl-7-phenyl-1,10-phenanthrolin-2-yl)phenyl]-2-methoxy-4-phenyl-1,10-phenanthroline

C46H34N4O — CID 70667522

IUPAC9-[2,5-dimethyl-4-(9-methyl-7-phenyl-1,10-phenanthrolin-2-yl)phenyl]-2-methoxy-4-phenyl-1,10-phenanthroline
SMILESCOc1cc(-c2ccccc2)c2ccc3ccc(-c4cc(C)c(-c5ccc6ccc7c(-c8ccccc8)cc(C)nc7c6n5)cc4C)nc3c2n1
InChIInChI=1S/C46H34N4O/c1-27-24-37(41-22-18-33-16-20-35-39(31-13-9-6-10-14-31)26-42(51-4)50-46(35)44(33)49-41)28(2)23-36(27)40-21-17-32-15-19-34-38(30-11-7-5-8-12-30)25-29(3)47-45(34)43(32)48-40/h5-26H,1-4H3
InChIKeyOVCWKMZXCHPHCW-UHFFFAOYSA-N
MW658.81 g/mol
LogP11.48
Rot. Bonds5

About 9-[2,5-dimethyl-4-(9-methyl-7-phenyl-1,10-phenanthrolin-2-yl)phenyl]-2-methoxy-4-phenyl-1,10-phenanthroline

9-[2,5-dimethyl-4-(9-methyl-7-phenyl-1,10-phenanthrolin-2-yl)phenyl]-2-methoxy-4-phenyl-1,10-phenanthroline (PubChem CID 70667522) has the molecular formula C46H34N4O and a molecular weight of 658.81 g/mol. Its IUPAC name is 9-[2,5-dimethyl-4-(9-methyl-7-phenyl-1,10-phenanthrolin-2-yl)phenyl]-2-methoxy-4-phenyl-1,10-phenanthroline.

Molecular Properties

Compound Name9-[2,5-dimethyl-4-(9-methyl-7-phenyl-1,10-phenanthrolin-2-yl)phenyl]-2-methoxy-4-phenyl-1,10-phenanthroline
PubChem CID70667522
Molecular FormulaC46H34N4O
Molecular Weight658.81 g/mol
Exact Mass658.27
IUPAC Name9-[2,5-dimethyl-4-(9-methyl-7-phenyl-1,10-phenanthrolin-2-yl)phenyl]-2-methoxy-4-phenyl-1,10-phenanthroline
SMILESCOc1cc(-c2ccccc2)c2ccc3ccc(-c4cc(C)c(-c5ccc6ccc7c(-c8ccccc8)cc(C)nc7c6n5)cc4C)nc3c2n1
InChIInChI=1S/C46H34N4O/c1-27-24-37(41-22-18-33-16-20-35-39(31-13-9-6-10-14-31)26-42(51-4)50-46(35)44(33)49-41)28(2)23-36(27)40-21-17-32-15-19-34-38(30-11-7-5-8-12-30)25-29(3)47-45(34)43(32)48-40/h5-26H,1-4H3
InChIKeyOVCWKMZXCHPHCW-UHFFFAOYSA-N
XLogP11.48
TPSA60.79 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500658.81
LogP ≤ 511.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 9-[2,5-dimethyl-4-(9-methyl-7-phenyl-1,10-phenanthrolin-2-yl)phenyl]-2-methoxy-4-phenyl-1,10-phenanthroline?
The IUPAC name of 9-[2,5-dimethyl-4-(9-methyl-7-phenyl-1,10-phenanthrolin-2-yl)phenyl]-2-methoxy-4-phenyl-1,10-phenanthroline (CID 70667522) is 9-[2,5-dimethyl-4-(9-methyl-7-phenyl-1,10-phenanthrolin-2-yl)phenyl]-2-methoxy-4-phenyl-1,10-phenanthroline.
What is the SMILES notation for 9-[2,5-dimethyl-4-(9-methyl-7-phenyl-1,10-phenanthrolin-2-yl)phenyl]-2-methoxy-4-phenyl-1,10-phenanthroline?
The canonical SMILES for 9-[2,5-dimethyl-4-(9-methyl-7-phenyl-1,10-phenanthrolin-2-yl)phenyl]-2-methoxy-4-phenyl-1,10-phenanthroline is COc1cc(-c2ccccc2)c2ccc3ccc(-c4cc(C)c(-c5ccc6ccc7c(-c8ccccc8)cc(C)nc7c6n5)cc4C)nc3c2n1.
What is the InChIKey of 9-[2,5-dimethyl-4-(9-methyl-7-phenyl-1,10-phenanthrolin-2-yl)phenyl]-2-methoxy-4-phenyl-1,10-phenanthroline?
The InChIKey is OVCWKMZXCHPHCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H34N4O/c1-27-24-37(41-22-18-33-16-20-35-39(31-13-9-6-10-14-31)26-42(51-4)50-46(35)44(33)49-41)28(2)23-36(27)40-21-17-32-15-19-34-38(30-11-7-5-8-12-30)25-29(3)47-45(34)43(32)48-40/h5-26H,1-4H3.
What are the key properties of 9-[2,5-dimethyl-4-(9-methyl-7-phenyl-1,10-phenanthrolin-2-yl)phenyl]-2-methoxy-4-phenyl-1,10-phenanthroline?
9-[2,5-dimethyl-4-(9-methyl-7-phenyl-1,10-phenanthrolin-2-yl)phenyl]-2-methoxy-4-phenyl-1,10-phenanthroline has a molecular weight of 658.81 g/mol, XLogP of 11.48, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[2,5-dimethyl-4-(9-methyl-7-phenyl-1,10-phenanthrolin-2-yl)phenyl]-2-methoxy-4-phenyl-1,10-phenanthroline is sourced from PubChem (CID 70667522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).