2-(9-methylanthracen-1-yl)-4,7-diphenyl-1,10-phenanthroline

C39H26N2 — CID 87838728

IUPAC2-(9-methylanthracen-1-yl)-4,7-diphenyl-1,10-phenanthroline
SMILESCc1c2ccccc2cc2cccc(-c3cc(-c4ccccc4)c4ccc5c(-c6ccccc6)ccnc5c4n3)c12
InChIInChI=1S/C39H26N2/c1-25-30-17-9-8-15-28(30)23-29-16-10-18-34(37(25)29)36-24-35(27-13-6-3-7-14-27)33-20-19-32-31(26-11-4-2-5-12-26)21-22-40-38(32)39(33)41-36/h2-24H,1H3
InChIKeyPSUWOAMMWXQKIZ-UHFFFAOYSA-N
MW522.65 g/mol
LogP10.40
Rot. Bonds3

About 2-(9-methylanthracen-1-yl)-4,7-diphenyl-1,10-phenanthroline

2-(9-methylanthracen-1-yl)-4,7-diphenyl-1,10-phenanthroline (PubChem CID 87838728) has the molecular formula C39H26N2 and a molecular weight of 522.65 g/mol. Its IUPAC name is 2-(9-methylanthracen-1-yl)-4,7-diphenyl-1,10-phenanthroline.

Molecular Properties

Compound Name2-(9-methylanthracen-1-yl)-4,7-diphenyl-1,10-phenanthroline
PubChem CID87838728
Molecular FormulaC39H26N2
Molecular Weight522.65 g/mol
Exact Mass522.21
IUPAC Name2-(9-methylanthracen-1-yl)-4,7-diphenyl-1,10-phenanthroline
SMILESCc1c2ccccc2cc2cccc(-c3cc(-c4ccccc4)c4ccc5c(-c6ccccc6)ccnc5c4n3)c12
InChIInChI=1S/C39H26N2/c1-25-30-17-9-8-15-28(30)23-29-16-10-18-34(37(25)29)36-24-35(27-13-6-3-7-14-27)33-20-19-32-31(26-11-4-2-5-12-26)21-22-40-38(32)39(33)41-36/h2-24H,1H3
InChIKeyPSUWOAMMWXQKIZ-UHFFFAOYSA-N
XLogP10.40
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500522.65
LogP ≤ 510.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Related Compounds

2-(2-tert-butylanthracen-9-yl)-4,7-diphenyl-1,10-phenanthroline
CID 58813351
4,7-diphenyl-2-quinolin-2-yl-1,10-phenanthroline
CID 70909452
2-(6-methylnaphthalen-2-yl)-4,7-diphenyl-1,10-phenanthroline
CID 58813339
4,7-bis(4-isoquinolin-3-ylphenyl)-2-phenyl-1,10-phenanthroline
CID 144839385
2,9-bis(2-methylphenyl)-4,7-diphenyl-1,10-phenanthroline
CID 11375703
2-(4-dibenzofuran-4-ylphenyl)-4,7-diphenyl-1,10-phenanthroline
CID 90049933
4,7-diphenyl-2-propyl-1,10-phenanthroline
CID 123268572
4,7-diphenyl-1,10-phenanthroline;thorium(4+);tetrachloride
CID 21087820
4-[4-[3,5-bis(2,6-diphenyl-4-pyridinyl)phenyl]phenyl]-1,10-phenanthroline;4-[4-[3,5-bis(2,6-diphenyl-4-pyridinyl)phenyl]phenyl]-2-phenyl-1,10-phenanthroline
CID 160846068
4-(3-phenanthren-9-ylphenyl)-1,10-phenanthroline
CID 168853179
2,9-bis(3-ethyl-2-methylphenyl)-4,7-diphenyl-1,10-phenanthroline
CID 23405079
tris(4,7-diphenyl-1,10-phenanthroline);hydride;ruthenium;dichloride
CID 173290116

Frequently Asked Questions

What is the IUPAC name of 2-(9-methylanthracen-1-yl)-4,7-diphenyl-1,10-phenanthroline?
The IUPAC name of 2-(9-methylanthracen-1-yl)-4,7-diphenyl-1,10-phenanthroline (CID 87838728) is 2-(9-methylanthracen-1-yl)-4,7-diphenyl-1,10-phenanthroline.
What is the SMILES notation for 2-(9-methylanthracen-1-yl)-4,7-diphenyl-1,10-phenanthroline?
The canonical SMILES for 2-(9-methylanthracen-1-yl)-4,7-diphenyl-1,10-phenanthroline is Cc1c2ccccc2cc2cccc(-c3cc(-c4ccccc4)c4ccc5c(-c6ccccc6)ccnc5c4n3)c12.
What is the InChIKey of 2-(9-methylanthracen-1-yl)-4,7-diphenyl-1,10-phenanthroline?
The InChIKey is PSUWOAMMWXQKIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H26N2/c1-25-30-17-9-8-15-28(30)23-29-16-10-18-34(37(25)29)36-24-35(27-13-6-3-7-14-27)33-20-19-32-31(26-11-4-2-5-12-26)21-22-40-38(32)39(33)41-36/h2-24H,1H3.
What are the key properties of 2-(9-methylanthracen-1-yl)-4,7-diphenyl-1,10-phenanthroline?
2-(9-methylanthracen-1-yl)-4,7-diphenyl-1,10-phenanthroline has a molecular weight of 522.65 g/mol, XLogP of 10.40, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(9-methylanthracen-1-yl)-4,7-diphenyl-1,10-phenanthroline is sourced from PubChem (CID 87838728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).