5-[3-(10b,10c-dihydropyren-1-yl)-5-methylphenyl]-1,10-phenanthroline

C35H24N2 — CID 121277726

IUPAC5-[3-(10b,10c-dihydropyren-1-yl)-5-methylphenyl]-1,10-phenanthroline
SMILESCc1cc(C2=C3C=CC4=CC=CC5=CC=C(C=C2)C3C45)cc(-c2cc3cccnc3c3ncccc23)c1
InChIInChI=1S/C35H24N2/c1-21-17-26(28-13-11-24-10-9-22-5-2-6-23-12-14-29(28)33(24)32(22)23)19-27(18-21)31-20-25-7-3-15-36-34(25)35-30(31)8-4-16-37-35/h2-20,32-33H,1H3
InChIKeyCYTBWDLDWASQBZ-UHFFFAOYSA-N
MW472.59 g/mol
LogP8.25
Rot. Bonds2

About 5-[3-(10b,10c-dihydropyren-1-yl)-5-methylphenyl]-1,10-phenanthroline

5-[3-(10b,10c-dihydropyren-1-yl)-5-methylphenyl]-1,10-phenanthroline (PubChem CID 121277726) has the molecular formula C35H24N2 and a molecular weight of 472.59 g/mol. Its IUPAC name is 5-[3-(10b,10c-dihydropyren-1-yl)-5-methylphenyl]-1,10-phenanthroline.

Molecular Properties

Compound Name5-[3-(10b,10c-dihydropyren-1-yl)-5-methylphenyl]-1,10-phenanthroline
PubChem CID121277726
Molecular FormulaC35H24N2
Molecular Weight472.59 g/mol
Exact Mass472.19
IUPAC Name5-[3-(10b,10c-dihydropyren-1-yl)-5-methylphenyl]-1,10-phenanthroline
SMILESCc1cc(C2=C3C=CC4=CC=CC5=CC=C(C=C2)C3C45)cc(-c2cc3cccnc3c3ncccc23)c1
InChIInChI=1S/C35H24N2/c1-21-17-26(28-13-11-24-10-9-22-5-2-6-23-12-14-29(28)33(24)32(22)23)19-27(18-21)31-20-25-7-3-15-36-34(25)35-30(31)8-4-16-37-35/h2-20,32-33H,1H3
InChIKeyCYTBWDLDWASQBZ-UHFFFAOYSA-N
XLogP8.25
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500472.59
LogP ≤ 58.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 5-[3-(10b,10c-dihydropyren-1-yl)-5-methylphenyl]-1,10-phenanthroline with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 5-[3-(10b,10c-dihydropyren-1-yl)-5-methylphenyl]-1,10-phenanthroline?
The IUPAC name of 5-[3-(10b,10c-dihydropyren-1-yl)-5-methylphenyl]-1,10-phenanthroline (CID 121277726) is 5-[3-(10b,10c-dihydropyren-1-yl)-5-methylphenyl]-1,10-phenanthroline.
What is the SMILES notation for 5-[3-(10b,10c-dihydropyren-1-yl)-5-methylphenyl]-1,10-phenanthroline?
The canonical SMILES for 5-[3-(10b,10c-dihydropyren-1-yl)-5-methylphenyl]-1,10-phenanthroline is Cc1cc(C2=C3C=CC4=CC=CC5=CC=C(C=C2)C3C45)cc(-c2cc3cccnc3c3ncccc23)c1.
What is the InChIKey of 5-[3-(10b,10c-dihydropyren-1-yl)-5-methylphenyl]-1,10-phenanthroline?
The InChIKey is CYTBWDLDWASQBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H24N2/c1-21-17-26(28-13-11-24-10-9-22-5-2-6-23-12-14-29(28)33(24)32(22)23)19-27(18-21)31-20-25-7-3-15-36-34(25)35-30(31)8-4-16-37-35/h2-20,32-33H,1H3.
What are the key properties of 5-[3-(10b,10c-dihydropyren-1-yl)-5-methylphenyl]-1,10-phenanthroline?
5-[3-(10b,10c-dihydropyren-1-yl)-5-methylphenyl]-1,10-phenanthroline has a molecular weight of 472.59 g/mol, XLogP of 8.25, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-(10b,10c-dihydropyren-1-yl)-5-methylphenyl]-1,10-phenanthroline is sourced from PubChem (CID 121277726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).