4-(2,4-dimethylcyclohexa-1,5-dien-1-yl)-7-(2-methylphenyl)-1,10-phenanthroline

C27H24N2 — CID 163696500

IUPAC4-(2,4-dimethylcyclohexa-1,5-dien-1-yl)-7-(2-methylphenyl)-1,10-phenanthroline
SMILESCC1=C(c2ccnc3c2ccc2c(-c4ccccc4C)ccnc23)C=CC(C)C1
InChIInChI=1S/C27H24N2/c1-17-8-9-21(19(3)16-17)23-13-15-29-27-25(23)11-10-24-22(12-14-28-26(24)27)20-7-5-4-6-18(20)2/h4-15,17H,16H2,1-3H3
InChIKeyJXKLSCZDKGLBTF-UHFFFAOYSA-N
MW376.50 g/mol
LogP7.13
Rot. Bonds2

About 4-(2,4-dimethylcyclohexa-1,5-dien-1-yl)-7-(2-methylphenyl)-1,10-phenanthroline

4-(2,4-dimethylcyclohexa-1,5-dien-1-yl)-7-(2-methylphenyl)-1,10-phenanthroline (PubChem CID 163696500) has the molecular formula C27H24N2 and a molecular weight of 376.50 g/mol. Its IUPAC name is 4-(2,4-dimethylcyclohexa-1,5-dien-1-yl)-7-(2-methylphenyl)-1,10-phenanthroline.

Molecular Properties

Compound Name4-(2,4-dimethylcyclohexa-1,5-dien-1-yl)-7-(2-methylphenyl)-1,10-phenanthroline
PubChem CID163696500
Molecular FormulaC27H24N2
Molecular Weight376.50 g/mol
Exact Mass376.19
IUPAC Name4-(2,4-dimethylcyclohexa-1,5-dien-1-yl)-7-(2-methylphenyl)-1,10-phenanthroline
SMILESCC1=C(c2ccnc3c2ccc2c(-c4ccccc4C)ccnc23)C=CC(C)C1
InChIInChI=1S/C27H24N2/c1-17-8-9-21(19(3)16-17)23-13-15-29-27-25(23)11-10-24-22(12-14-28-26(24)27)20-7-5-4-6-18(20)2/h4-15,17H,16H2,1-3H3
InChIKeyJXKLSCZDKGLBTF-UHFFFAOYSA-N
XLogP7.13
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500376.50
LogP ≤ 57.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-(2,4-dimethylcyclohexa-1,5-dien-1-yl)-7-(2-methylphenyl)-1,10-phenanthroline?
The IUPAC name of 4-(2,4-dimethylcyclohexa-1,5-dien-1-yl)-7-(2-methylphenyl)-1,10-phenanthroline (CID 163696500) is 4-(2,4-dimethylcyclohexa-1,5-dien-1-yl)-7-(2-methylphenyl)-1,10-phenanthroline.
What is the SMILES notation for 4-(2,4-dimethylcyclohexa-1,5-dien-1-yl)-7-(2-methylphenyl)-1,10-phenanthroline?
The canonical SMILES for 4-(2,4-dimethylcyclohexa-1,5-dien-1-yl)-7-(2-methylphenyl)-1,10-phenanthroline is CC1=C(c2ccnc3c2ccc2c(-c4ccccc4C)ccnc23)C=CC(C)C1.
What is the InChIKey of 4-(2,4-dimethylcyclohexa-1,5-dien-1-yl)-7-(2-methylphenyl)-1,10-phenanthroline?
The InChIKey is JXKLSCZDKGLBTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H24N2/c1-17-8-9-21(19(3)16-17)23-13-15-29-27-25(23)11-10-24-22(12-14-28-26(24)27)20-7-5-4-6-18(20)2/h4-15,17H,16H2,1-3H3.
What are the key properties of 4-(2,4-dimethylcyclohexa-1,5-dien-1-yl)-7-(2-methylphenyl)-1,10-phenanthroline?
4-(2,4-dimethylcyclohexa-1,5-dien-1-yl)-7-(2-methylphenyl)-1,10-phenanthroline has a molecular weight of 376.50 g/mol, XLogP of 7.13, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,4-dimethylcyclohexa-1,5-dien-1-yl)-7-(2-methylphenyl)-1,10-phenanthroline is sourced from PubChem (CID 163696500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).