2-[4-[9-[4-(2-formyl-4-methoxyphenyl)phenyl]-1,10-phenanthrolin-2-yl]phenyl]-5-methoxybenzaldehyde

C40H28N2O4 — CID 11169363

IUPAC2-[4-[9-[4-(2-formyl-4-methoxyphenyl)phenyl]-1,10-phenanthrolin-2-yl]phenyl]-5-methoxybenzaldehyde
SMILESCOc1ccc(-c2ccc(-c3ccc4ccc5ccc(-c6ccc(-c7ccc(OC)cc7C=O)cc6)nc5c4n3)cc2)c(C=O)c1
InChIInChI=1S/C40H28N2O4/c1-45-33-15-17-35(31(21-33)23-43)25-3-7-27(8-4-25)37-19-13-29-11-12-30-14-20-38(42-40(30)39(29)41-37)28-9-5-26(6-10-28)36-18-16-34(46-2)22-32(36)24-44/h3-24H,1-2H3
InChIKeyANMBCLGXTNJVQO-UHFFFAOYSA-N
MW600.67 g/mol
LogP9.09
Rot. Bonds8

About 2-[4-[9-[4-(2-formyl-4-methoxyphenyl)phenyl]-1,10-phenanthrolin-2-yl]phenyl]-5-methoxybenzaldehyde

2-[4-[9-[4-(2-formyl-4-methoxyphenyl)phenyl]-1,10-phenanthrolin-2-yl]phenyl]-5-methoxybenzaldehyde (PubChem CID 11169363) has the molecular formula C40H28N2O4 and a molecular weight of 600.67 g/mol. Its IUPAC name is 2-[4-[9-[4-(2-formyl-4-methoxyphenyl)phenyl]-1,10-phenanthrolin-2-yl]phenyl]-5-methoxybenzaldehyde.

Molecular Properties

Compound Name2-[4-[9-[4-(2-formyl-4-methoxyphenyl)phenyl]-1,10-phenanthrolin-2-yl]phenyl]-5-methoxybenzaldehyde
PubChem CID11169363
Molecular FormulaC40H28N2O4
Molecular Weight600.67 g/mol
Exact Mass600.20
IUPAC Name2-[4-[9-[4-(2-formyl-4-methoxyphenyl)phenyl]-1,10-phenanthrolin-2-yl]phenyl]-5-methoxybenzaldehyde
SMILESCOc1ccc(-c2ccc(-c3ccc4ccc5ccc(-c6ccc(-c7ccc(OC)cc7C=O)cc6)nc5c4n3)cc2)c(C=O)c1
InChIInChI=1S/C40H28N2O4/c1-45-33-15-17-35(31(21-33)23-43)25-3-7-27(8-4-25)37-19-13-29-11-12-30-14-20-38(42-40(30)39(29)41-37)28-9-5-26(6-10-28)36-18-16-34(46-2)22-32(36)24-44/h3-24H,1-2H3
InChIKeyANMBCLGXTNJVQO-UHFFFAOYSA-N
XLogP9.09
TPSA78.38 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500600.67
LogP ≤ 59.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[9-[4-(2-formyl-4-methoxyphenyl)phenyl]-1,10-phenanthrolin-2-yl]phenyl]-5-methoxybenzaldehyde?
The IUPAC name of 2-[4-[9-[4-(2-formyl-4-methoxyphenyl)phenyl]-1,10-phenanthrolin-2-yl]phenyl]-5-methoxybenzaldehyde (CID 11169363) is 2-[4-[9-[4-(2-formyl-4-methoxyphenyl)phenyl]-1,10-phenanthrolin-2-yl]phenyl]-5-methoxybenzaldehyde.
What is the SMILES notation for 2-[4-[9-[4-(2-formyl-4-methoxyphenyl)phenyl]-1,10-phenanthrolin-2-yl]phenyl]-5-methoxybenzaldehyde?
The canonical SMILES for 2-[4-[9-[4-(2-formyl-4-methoxyphenyl)phenyl]-1,10-phenanthrolin-2-yl]phenyl]-5-methoxybenzaldehyde is COc1ccc(-c2ccc(-c3ccc4ccc5ccc(-c6ccc(-c7ccc(OC)cc7C=O)cc6)nc5c4n3)cc2)c(C=O)c1.
What is the InChIKey of 2-[4-[9-[4-(2-formyl-4-methoxyphenyl)phenyl]-1,10-phenanthrolin-2-yl]phenyl]-5-methoxybenzaldehyde?
The InChIKey is ANMBCLGXTNJVQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H28N2O4/c1-45-33-15-17-35(31(21-33)23-43)25-3-7-27(8-4-25)37-19-13-29-11-12-30-14-20-38(42-40(30)39(29)41-37)28-9-5-26(6-10-28)36-18-16-34(46-2)22-32(36)24-44/h3-24H,1-2H3.
What are the key properties of 2-[4-[9-[4-(2-formyl-4-methoxyphenyl)phenyl]-1,10-phenanthrolin-2-yl]phenyl]-5-methoxybenzaldehyde?
2-[4-[9-[4-(2-formyl-4-methoxyphenyl)phenyl]-1,10-phenanthrolin-2-yl]phenyl]-5-methoxybenzaldehyde has a molecular weight of 600.67 g/mol, XLogP of 9.09, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[9-[4-(2-formyl-4-methoxyphenyl)phenyl]-1,10-phenanthrolin-2-yl]phenyl]-5-methoxybenzaldehyde is sourced from PubChem (CID 11169363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).