4,7-bis(2,4-dimethoxyphenyl)-2,9-diphenyl-1,10-phenanthroline

C40H32N2O4 — CID 70909545

IUPAC4,7-bis(2,4-dimethoxyphenyl)-2,9-diphenyl-1,10-phenanthroline
SMILESCOc1ccc(-c2cc(-c3ccccc3)nc3c2ccc2c(-c4ccc(OC)cc4OC)cc(-c4ccccc4)nc23)c(OC)c1
InChIInChI=1S/C40H32N2O4/c1-43-27-15-17-29(37(21-27)45-3)33-23-35(25-11-7-5-8-12-25)41-39-31(33)19-20-32-34(30-18-16-28(44-2)22-38(30)46-4)24-36(42-40(32)39)26-13-9-6-10-14-26/h5-24H,1-4H3
InChIKeyVJJCAVXXKWXUJC-UHFFFAOYSA-N
MW604.71 g/mol
LogP9.49
Rot. Bonds8

About 4,7-bis(2,4-dimethoxyphenyl)-2,9-diphenyl-1,10-phenanthroline

4,7-bis(2,4-dimethoxyphenyl)-2,9-diphenyl-1,10-phenanthroline (PubChem CID 70909545) has the molecular formula C40H32N2O4 and a molecular weight of 604.71 g/mol. Its IUPAC name is 4,7-bis(2,4-dimethoxyphenyl)-2,9-diphenyl-1,10-phenanthroline.

Molecular Properties

Compound Name4,7-bis(2,4-dimethoxyphenyl)-2,9-diphenyl-1,10-phenanthroline
PubChem CID70909545
Molecular FormulaC40H32N2O4
Molecular Weight604.71 g/mol
Exact Mass604.24
IUPAC Name4,7-bis(2,4-dimethoxyphenyl)-2,9-diphenyl-1,10-phenanthroline
SMILESCOc1ccc(-c2cc(-c3ccccc3)nc3c2ccc2c(-c4ccc(OC)cc4OC)cc(-c4ccccc4)nc23)c(OC)c1
InChIInChI=1S/C40H32N2O4/c1-43-27-15-17-29(37(21-27)45-3)33-23-35(25-11-7-5-8-12-25)41-39-31(33)19-20-32-34(30-18-16-28(44-2)22-38(30)46-4)24-36(42-40(32)39)26-13-9-6-10-14-26/h5-24H,1-4H3
InChIKeyVJJCAVXXKWXUJC-UHFFFAOYSA-N
XLogP9.49
TPSA62.70 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500604.71
LogP ≤ 59.49
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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Related Compounds

2,4,7,9-tetraphenyl-1,10-phenanthroline
CID 15567799
1-[2-(2,4-dimethoxyphenyl)phenyl]-2,4-dimethoxybenzene
CID 70200625
4,7,8-trimethoxy-2-phenylquinoline
CID 20743676
4-[6-(2,4-dimethoxyphenyl)-2-phenylpyrimidin-4-yl]benzamide
CID 10621568
4-iodo-7-methoxy-2-phenylquinoline
CID 143031618
(7-methoxy-2-phenylquinolin-4-yl) hypofluorite
CID 143605848
8-methoxy-2,4-diphenyl-5H-pyrido[3,2-b]indole
CID 132573450
4-(4-methoxyphenyl)-2-phenylquinoline
CID 12523263
3-(2,4-dimethoxyphenyl)pyridine
CID 46316965
2-(4-methoxyphenyl)-4,6-diphenylpyrimidine
CID 12706669
4-(2,4-dimethoxyphenyl)-1,2-diphenylimidazole
CID 71614056
2-methyl-4,7,9-triphenyl-1,10-phenanthroline
CID 58704555

Frequently Asked Questions

What is the IUPAC name of 4,7-bis(2,4-dimethoxyphenyl)-2,9-diphenyl-1,10-phenanthroline?
The IUPAC name of 4,7-bis(2,4-dimethoxyphenyl)-2,9-diphenyl-1,10-phenanthroline (CID 70909545) is 4,7-bis(2,4-dimethoxyphenyl)-2,9-diphenyl-1,10-phenanthroline.
What is the SMILES notation for 4,7-bis(2,4-dimethoxyphenyl)-2,9-diphenyl-1,10-phenanthroline?
The canonical SMILES for 4,7-bis(2,4-dimethoxyphenyl)-2,9-diphenyl-1,10-phenanthroline is COc1ccc(-c2cc(-c3ccccc3)nc3c2ccc2c(-c4ccc(OC)cc4OC)cc(-c4ccccc4)nc23)c(OC)c1.
What is the InChIKey of 4,7-bis(2,4-dimethoxyphenyl)-2,9-diphenyl-1,10-phenanthroline?
The InChIKey is VJJCAVXXKWXUJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H32N2O4/c1-43-27-15-17-29(37(21-27)45-3)33-23-35(25-11-7-5-8-12-25)41-39-31(33)19-20-32-34(30-18-16-28(44-2)22-38(30)46-4)24-36(42-40(32)39)26-13-9-6-10-14-26/h5-24H,1-4H3.
What are the key properties of 4,7-bis(2,4-dimethoxyphenyl)-2,9-diphenyl-1,10-phenanthroline?
4,7-bis(2,4-dimethoxyphenyl)-2,9-diphenyl-1,10-phenanthroline has a molecular weight of 604.71 g/mol, XLogP of 9.49, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4,7-bis(2,4-dimethoxyphenyl)-2,9-diphenyl-1,10-phenanthroline is sourced from PubChem (CID 70909545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).