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

C46H34N4O2 — CID 59736442

IUPAC2-methoxy-9-[4-(9-methoxy-7-phenyl-1,10-phenanthrolin-2-yl)-2,5-dimethylphenyl]-4-phenyl-1,10-phenanthroline
SMILESCOc1cc(-c2ccccc2)c2ccc3ccc(-c4cc(C)c(-c5ccc6ccc7c(-c8ccccc8)cc(OC)nc7c6n5)cc4C)nc3c2n1
InChIInChI=1S/C46H34N4O2/c1-27-23-36(40-22-18-32-16-20-34-38(30-13-9-6-10-14-30)26-42(52-4)50-46(34)44(32)48-40)28(2)24-35(27)39-21-17-31-15-19-33-37(29-11-7-5-8-12-29)25-41(51-3)49-45(33)43(31)47-39/h5-26H,1-4H3
InChIKeyYMUAFBGMPUESIQ-UHFFFAOYSA-N
MW674.80 g/mol
LogP11.18
Rot. Bonds6

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

2-methoxy-9-[4-(9-methoxy-7-phenyl-1,10-phenanthrolin-2-yl)-2,5-dimethylphenyl]-4-phenyl-1,10-phenanthroline (PubChem CID 59736442) has the molecular formula C46H34N4O2 and a molecular weight of 674.80 g/mol. Its IUPAC name is 2-methoxy-9-[4-(9-methoxy-7-phenyl-1,10-phenanthrolin-2-yl)-2,5-dimethylphenyl]-4-phenyl-1,10-phenanthroline.

Molecular Properties

Compound Name2-methoxy-9-[4-(9-methoxy-7-phenyl-1,10-phenanthrolin-2-yl)-2,5-dimethylphenyl]-4-phenyl-1,10-phenanthroline
PubChem CID59736442
Molecular FormulaC46H34N4O2
Molecular Weight674.80 g/mol
Exact Mass674.27
IUPAC Name2-methoxy-9-[4-(9-methoxy-7-phenyl-1,10-phenanthrolin-2-yl)-2,5-dimethylphenyl]-4-phenyl-1,10-phenanthroline
SMILESCOc1cc(-c2ccccc2)c2ccc3ccc(-c4cc(C)c(-c5ccc6ccc7c(-c8ccccc8)cc(OC)nc7c6n5)cc4C)nc3c2n1
InChIInChI=1S/C46H34N4O2/c1-27-23-36(40-22-18-32-16-20-34-38(30-13-9-6-10-14-30)26-42(52-4)50-46(34)44(32)48-40)28(2)24-35(27)39-21-17-31-15-19-33-37(29-11-7-5-8-12-29)25-41(51-3)49-45(33)43(31)47-39/h5-26H,1-4H3
InChIKeyYMUAFBGMPUESIQ-UHFFFAOYSA-N
XLogP11.18
TPSA70.02 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500674.80
LogP ≤ 511.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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 2-methoxy-9-[4-(9-methoxy-7-phenyl-1,10-phenanthrolin-2-yl)-2,5-dimethylphenyl]-4-phenyl-1,10-phenanthroline?
The IUPAC name of 2-methoxy-9-[4-(9-methoxy-7-phenyl-1,10-phenanthrolin-2-yl)-2,5-dimethylphenyl]-4-phenyl-1,10-phenanthroline (CID 59736442) is 2-methoxy-9-[4-(9-methoxy-7-phenyl-1,10-phenanthrolin-2-yl)-2,5-dimethylphenyl]-4-phenyl-1,10-phenanthroline.
What is the SMILES notation for 2-methoxy-9-[4-(9-methoxy-7-phenyl-1,10-phenanthrolin-2-yl)-2,5-dimethylphenyl]-4-phenyl-1,10-phenanthroline?
The canonical SMILES for 2-methoxy-9-[4-(9-methoxy-7-phenyl-1,10-phenanthrolin-2-yl)-2,5-dimethylphenyl]-4-phenyl-1,10-phenanthroline is COc1cc(-c2ccccc2)c2ccc3ccc(-c4cc(C)c(-c5ccc6ccc7c(-c8ccccc8)cc(OC)nc7c6n5)cc4C)nc3c2n1.
What is the InChIKey of 2-methoxy-9-[4-(9-methoxy-7-phenyl-1,10-phenanthrolin-2-yl)-2,5-dimethylphenyl]-4-phenyl-1,10-phenanthroline?
The InChIKey is YMUAFBGMPUESIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H34N4O2/c1-27-23-36(40-22-18-32-16-20-34-38(30-13-9-6-10-14-30)26-42(52-4)50-46(34)44(32)48-40)28(2)24-35(27)39-21-17-31-15-19-33-37(29-11-7-5-8-12-29)25-41(51-3)49-45(33)43(31)47-39/h5-26H,1-4H3.
What are the key properties of 2-methoxy-9-[4-(9-methoxy-7-phenyl-1,10-phenanthrolin-2-yl)-2,5-dimethylphenyl]-4-phenyl-1,10-phenanthroline?
2-methoxy-9-[4-(9-methoxy-7-phenyl-1,10-phenanthrolin-2-yl)-2,5-dimethylphenyl]-4-phenyl-1,10-phenanthroline has a molecular weight of 674.80 g/mol, XLogP of 11.18, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methoxy-9-[4-(9-methoxy-7-phenyl-1,10-phenanthrolin-2-yl)-2,5-dimethylphenyl]-4-phenyl-1,10-phenanthroline is sourced from PubChem (CID 59736442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).