4-isoquinolin-3-yl-7-(4-methylnaphthalen-2-yl)-2,9-diphenyl-1,10-phenanthroline

C44H29N3 — CID 144839303

IUPAC4-isoquinolin-3-yl-7-(4-methylnaphthalen-2-yl)-2,9-diphenyl-1,10-phenanthroline
SMILESCc1cc(-c2cc(-c3ccccc3)nc3c2ccc2c(-c4cc5ccccc5cn4)cc(-c4ccccc4)nc23)cc2ccccc12
InChIInChI=1S/C44H29N3/c1-28-22-34(23-32-17-10-11-19-35(28)32)38-25-40(29-12-4-2-5-13-29)46-43-36(38)20-21-37-39(42-24-31-16-8-9-18-33(31)27-45-42)26-41(47-44(37)43)30-14-6-3-7-15-30/h2-27H,1H3
InChIKeySYGJPWXGVNLBKF-UHFFFAOYSA-N
MW599.74 g/mol
LogP11.46
Rot. Bonds4

About 4-isoquinolin-3-yl-7-(4-methylnaphthalen-2-yl)-2,9-diphenyl-1,10-phenanthroline

4-isoquinolin-3-yl-7-(4-methylnaphthalen-2-yl)-2,9-diphenyl-1,10-phenanthroline (PubChem CID 144839303) has the molecular formula C44H29N3 and a molecular weight of 599.74 g/mol. Its IUPAC name is 4-isoquinolin-3-yl-7-(4-methylnaphthalen-2-yl)-2,9-diphenyl-1,10-phenanthroline.

Molecular Properties

Compound Name4-isoquinolin-3-yl-7-(4-methylnaphthalen-2-yl)-2,9-diphenyl-1,10-phenanthroline
PubChem CID144839303
Molecular FormulaC44H29N3
Molecular Weight599.74 g/mol
Exact Mass599.24
IUPAC Name4-isoquinolin-3-yl-7-(4-methylnaphthalen-2-yl)-2,9-diphenyl-1,10-phenanthroline
SMILESCc1cc(-c2cc(-c3ccccc3)nc3c2ccc2c(-c4cc5ccccc5cn4)cc(-c4ccccc4)nc23)cc2ccccc12
InChIInChI=1S/C44H29N3/c1-28-22-34(23-32-17-10-11-19-35(28)32)38-25-40(29-12-4-2-5-13-29)46-43-36(38)20-21-37-39(42-24-31-16-8-9-18-33(31)27-45-42)26-41(47-44(37)43)30-14-6-3-7-15-30/h2-27H,1H3
InChIKeySYGJPWXGVNLBKF-UHFFFAOYSA-N
XLogP11.46
TPSA38.67 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500599.74
LogP ≤ 511.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4,7-bis(4-isoquinolin-3-ylphenyl)-2-phenyl-1,10-phenanthroline
CID 144839385
4,7-dinaphthalen-2-yl-2,9-diphenyl-1,10-phenanthroline
CID 70909440
2,4,7,9-tetraphenyl-1,10-phenanthroline
CID 15567799
4,7-diphenyl-2,9-bis(3,4,5-trimethylphenyl)-1,10-phenanthroline
CID 22972089
4-methyl-2-phenyl-1,10-phenanthroline
CID 161241455
2-methyl-4,7,9-triphenyl-1,10-phenanthroline
CID 58704555
7-isoquinolin-3-yl-2-naphthalen-1-yl-9-naphthalen-2-yl-4-quinolin-2-yl-1,10-phenanthroline
CID 118059227
2-phenyl-4-[3-phenyl-5-[3-phenyl-5-(2-phenyl-1,10-phenanthrolin-4-yl)phenyl]phenyl]-1,10-phenanthroline
CID 167110208
2,9-bis(2-methylphenyl)-4,7-diphenyl-1,10-phenanthroline
CID 11375703
1-methyl-3-(4-methylnaphthalen-2-yl)naphthalene
CID 58049667
2-phenyl-4-[4-(2-phenyl-1,10-phenanthrolin-4-yl)phenyl]-1,10-phenanthroline
CID 155006745
1-methyl-3-phenylisoquinoline
CID 10376139

Frequently Asked Questions

What is the IUPAC name of 4-isoquinolin-3-yl-7-(4-methylnaphthalen-2-yl)-2,9-diphenyl-1,10-phenanthroline?
The IUPAC name of 4-isoquinolin-3-yl-7-(4-methylnaphthalen-2-yl)-2,9-diphenyl-1,10-phenanthroline (CID 144839303) is 4-isoquinolin-3-yl-7-(4-methylnaphthalen-2-yl)-2,9-diphenyl-1,10-phenanthroline.
What is the SMILES notation for 4-isoquinolin-3-yl-7-(4-methylnaphthalen-2-yl)-2,9-diphenyl-1,10-phenanthroline?
The canonical SMILES for 4-isoquinolin-3-yl-7-(4-methylnaphthalen-2-yl)-2,9-diphenyl-1,10-phenanthroline is Cc1cc(-c2cc(-c3ccccc3)nc3c2ccc2c(-c4cc5ccccc5cn4)cc(-c4ccccc4)nc23)cc2ccccc12.
What is the InChIKey of 4-isoquinolin-3-yl-7-(4-methylnaphthalen-2-yl)-2,9-diphenyl-1,10-phenanthroline?
The InChIKey is SYGJPWXGVNLBKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H29N3/c1-28-22-34(23-32-17-10-11-19-35(28)32)38-25-40(29-12-4-2-5-13-29)46-43-36(38)20-21-37-39(42-24-31-16-8-9-18-33(31)27-45-42)26-41(47-44(37)43)30-14-6-3-7-15-30/h2-27H,1H3.
What are the key properties of 4-isoquinolin-3-yl-7-(4-methylnaphthalen-2-yl)-2,9-diphenyl-1,10-phenanthroline?
4-isoquinolin-3-yl-7-(4-methylnaphthalen-2-yl)-2,9-diphenyl-1,10-phenanthroline has a molecular weight of 599.74 g/mol, XLogP of 11.46, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-isoquinolin-3-yl-7-(4-methylnaphthalen-2-yl)-2,9-diphenyl-1,10-phenanthroline is sourced from PubChem (CID 144839303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).