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

C38H26N4 — CID 59010507

IUPAC2-methyl-9-[4-[4-(9-methyl-1,10-phenanthrolin-2-yl)phenyl]phenyl]-1,10-phenanthroline
SMILESCc1ccc2ccc3ccc(-c4ccc(-c5ccc(-c6ccc7ccc8ccc(C)nc8c7n6)cc5)cc4)nc3c2n1
InChIInChI=1S/C38H26N4/c1-23-3-5-29-15-17-31-19-21-33(41-37(31)35(29)39-23)27-11-7-25(8-12-27)26-9-13-28(14-10-26)34-22-20-32-18-16-30-6-4-24(2)40-36(30)38(32)42-34/h3-22H,1-2H3
InChIKeyAIDWJOVIHPLQOI-UHFFFAOYSA-N
MW538.65 g/mol
LogP9.50
Rot. Bonds3

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

2-methyl-9-[4-[4-(9-methyl-1,10-phenanthrolin-2-yl)phenyl]phenyl]-1,10-phenanthroline (PubChem CID 59010507) has the molecular formula C38H26N4 and a molecular weight of 538.65 g/mol. Its IUPAC name is 2-methyl-9-[4-[4-(9-methyl-1,10-phenanthrolin-2-yl)phenyl]phenyl]-1,10-phenanthroline.

Molecular Properties

Compound Name2-methyl-9-[4-[4-(9-methyl-1,10-phenanthrolin-2-yl)phenyl]phenyl]-1,10-phenanthroline
PubChem CID59010507
Molecular FormulaC38H26N4
Molecular Weight538.65 g/mol
Exact Mass538.22
IUPAC Name2-methyl-9-[4-[4-(9-methyl-1,10-phenanthrolin-2-yl)phenyl]phenyl]-1,10-phenanthroline
SMILESCc1ccc2ccc3ccc(-c4ccc(-c5ccc(-c6ccc7ccc8ccc(C)nc8c7n6)cc5)cc4)nc3c2n1
InChIInChI=1S/C38H26N4/c1-23-3-5-29-15-17-31-19-21-33(41-37(31)35(29)39-23)27-11-7-25(8-12-27)26-9-13-28(14-10-26)34-22-20-32-18-16-30-6-4-24(2)40-36(30)38(32)42-34/h3-22H,1-2H3
InChIKeyAIDWJOVIHPLQOI-UHFFFAOYSA-N
XLogP9.50
TPSA51.56 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500538.65
LogP ≤ 59.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2,9-bis(4-methylphenyl)-1,10-phenanthroline;carbanide;ethane;tungsten(2+)
CID 159989944
2-methyl-9-[4-(9-methyl-1,10-phenanthrolin-2-yl)phenyl]-1,10-phenanthroline;2-[3-[3-(1,10-phenanthrolin-2-yl)phenyl]phenyl]-1,10-phenanthroline;2-phenyl-9-[3-(9-phenyl-1,10-phenanthrolin-2-yl)phenyl]-1,10-phenanthroline
CID 159054381
2-(4-methylphenyl)-9-[4-[4-[9-(4-methylphenyl)-1,10-phenanthrolin-2-yl]phenoxy]phenyl]-1,10-phenanthroline
CID 10865412
2-methyl-9-[4-[2-[3-[4-[2-[2-(4-methylphenoxy)ethoxy]ethoxy]butoxy]propoxy]ethoxy]phenyl]-1,10-phenanthroline
CID 58954181
2-phenyl-9-[4-[3-[4-(9-phenyl-1,10-phenanthrolin-2-yl)phenyl]phenyl]phenyl]-1,10-phenanthroline
CID 59010455
2-phenyl-9-[4-[4-[4-phenyl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]phenyl]-1,10-phenanthroline
CID 134596769
cyclohexa-2,5-diene-1,4-dione;2,9-dimethyl-1,10-phenanthroline
CID 22717418
2-phenyl-9-[3-[4-[3-phenyl-5-(4-phenylphenyl)phenyl]phenyl]phenyl]-1,10-phenanthroline
CID 138725055
2-phenyl-9-[4-[4-[4-[6-phenyl-2-(4-phenylphenyl)pyrimidin-4-yl]phenyl]phenyl]phenyl]-1,10-phenanthroline
CID 134596728
2-phenyl-9-[3-[3-phenyl-5-(4-phenylphenyl)phenyl]phenyl]-1,10-phenanthroline
CID 138725062
2-(4-iodophenyl)-8-methylquinoline
CID 125497022
[2-(4-methylphenyl)quinolin-8-yl]phosphane
CID 140733063

Frequently Asked Questions

What is the IUPAC name of 2-methyl-9-[4-[4-(9-methyl-1,10-phenanthrolin-2-yl)phenyl]phenyl]-1,10-phenanthroline?
The IUPAC name of 2-methyl-9-[4-[4-(9-methyl-1,10-phenanthrolin-2-yl)phenyl]phenyl]-1,10-phenanthroline (CID 59010507) is 2-methyl-9-[4-[4-(9-methyl-1,10-phenanthrolin-2-yl)phenyl]phenyl]-1,10-phenanthroline.
What is the SMILES notation for 2-methyl-9-[4-[4-(9-methyl-1,10-phenanthrolin-2-yl)phenyl]phenyl]-1,10-phenanthroline?
The canonical SMILES for 2-methyl-9-[4-[4-(9-methyl-1,10-phenanthrolin-2-yl)phenyl]phenyl]-1,10-phenanthroline is Cc1ccc2ccc3ccc(-c4ccc(-c5ccc(-c6ccc7ccc8ccc(C)nc8c7n6)cc5)cc4)nc3c2n1.
What is the InChIKey of 2-methyl-9-[4-[4-(9-methyl-1,10-phenanthrolin-2-yl)phenyl]phenyl]-1,10-phenanthroline?
The InChIKey is AIDWJOVIHPLQOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H26N4/c1-23-3-5-29-15-17-31-19-21-33(41-37(31)35(29)39-23)27-11-7-25(8-12-27)26-9-13-28(14-10-26)34-22-20-32-18-16-30-6-4-24(2)40-36(30)38(32)42-34/h3-22H,1-2H3.
What are the key properties of 2-methyl-9-[4-[4-(9-methyl-1,10-phenanthrolin-2-yl)phenyl]phenyl]-1,10-phenanthroline?
2-methyl-9-[4-[4-(9-methyl-1,10-phenanthrolin-2-yl)phenyl]phenyl]-1,10-phenanthroline has a molecular weight of 538.65 g/mol, XLogP of 9.50, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-9-[4-[4-(9-methyl-1,10-phenanthrolin-2-yl)phenyl]phenyl]-1,10-phenanthroline is sourced from PubChem (CID 59010507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).