2,9-dimethyl-4-(3-methylcyclohexa-1,5-dien-1-yl)-7-phenyl-1,10-phenanthroline

C27H24N2 — CID 146321201

IUPAC2,9-dimethyl-4-(3-methylcyclohexa-1,5-dien-1-yl)-7-phenyl-1,10-phenanthroline
SMILESCc1cc(C2=CC(C)CC=C2)c2ccc3c(-c4ccccc4)cc(C)nc3c2n1
InChIInChI=1S/C27H24N2/c1-17-8-7-11-21(14-17)25-16-19(3)29-27-23(25)13-12-22-24(15-18(2)28-26(22)27)20-9-5-4-6-10-20/h4-7,9-17H,8H2,1-3H3
InChIKeyNDPYBDYMAJAHPV-UHFFFAOYSA-N
MW376.50 g/mol
LogP7.05
Rot. Bonds2

About 2,9-dimethyl-4-(3-methylcyclohexa-1,5-dien-1-yl)-7-phenyl-1,10-phenanthroline

2,9-dimethyl-4-(3-methylcyclohexa-1,5-dien-1-yl)-7-phenyl-1,10-phenanthroline (PubChem CID 146321201) has the molecular formula C27H24N2 and a molecular weight of 376.50 g/mol. Its IUPAC name is 2,9-dimethyl-4-(3-methylcyclohexa-1,5-dien-1-yl)-7-phenyl-1,10-phenanthroline.

Molecular Properties

Compound Name2,9-dimethyl-4-(3-methylcyclohexa-1,5-dien-1-yl)-7-phenyl-1,10-phenanthroline
PubChem CID146321201
Molecular FormulaC27H24N2
Molecular Weight376.50 g/mol
Exact Mass376.19
IUPAC Name2,9-dimethyl-4-(3-methylcyclohexa-1,5-dien-1-yl)-7-phenyl-1,10-phenanthroline
SMILESCc1cc(C2=CC(C)CC=C2)c2ccc3c(-c4ccccc4)cc(C)nc3c2n1
InChIInChI=1S/C27H24N2/c1-17-8-7-11-21(14-17)25-16-19(3)29-27-23(25)13-12-22-24(15-18(2)28-26(22)27)20-9-5-4-6-10-20/h4-7,9-17H,8H2,1-3H3
InChIKeyNDPYBDYMAJAHPV-UHFFFAOYSA-N
XLogP7.05
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 ≤ 57.05
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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Related Compounds

Benz(c)acridine
CID 9181
1,10-Phenanthroline
CID 1318
4,7-Diphenyl-1,10-phenanthroline
CID 72812
2,9-Dimethyl-1,10-phenanthroline
CID 65237
Bathocuproine
CID 65149
1,10-Phenanthroline hydrate
CID 21226
5-Methyl-1,10-phenanthroline
CID 72791
4,7-Dimethyl-1,10-phenanthroline
CID 72792
3,4,7,8-Tetramethyl-1,10-phenanthroline
CID 74265
4-Methyl-1,10-phenanthroline
CID 93149
5,6-Dimethyl-1,10-phenanthroline
CID 76357
9-Methylacridine
CID 11913

Frequently Asked Questions

What is the IUPAC name of 2,9-dimethyl-4-(3-methylcyclohexa-1,5-dien-1-yl)-7-phenyl-1,10-phenanthroline?
The IUPAC name of 2,9-dimethyl-4-(3-methylcyclohexa-1,5-dien-1-yl)-7-phenyl-1,10-phenanthroline (CID 146321201) is 2,9-dimethyl-4-(3-methylcyclohexa-1,5-dien-1-yl)-7-phenyl-1,10-phenanthroline.
What is the SMILES notation for 2,9-dimethyl-4-(3-methylcyclohexa-1,5-dien-1-yl)-7-phenyl-1,10-phenanthroline?
The canonical SMILES for 2,9-dimethyl-4-(3-methylcyclohexa-1,5-dien-1-yl)-7-phenyl-1,10-phenanthroline is Cc1cc(C2=CC(C)CC=C2)c2ccc3c(-c4ccccc4)cc(C)nc3c2n1.
What is the InChIKey of 2,9-dimethyl-4-(3-methylcyclohexa-1,5-dien-1-yl)-7-phenyl-1,10-phenanthroline?
The InChIKey is NDPYBDYMAJAHPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H24N2/c1-17-8-7-11-21(14-17)25-16-19(3)29-27-23(25)13-12-22-24(15-18(2)28-26(22)27)20-9-5-4-6-10-20/h4-7,9-17H,8H2,1-3H3.
What are the key properties of 2,9-dimethyl-4-(3-methylcyclohexa-1,5-dien-1-yl)-7-phenyl-1,10-phenanthroline?
2,9-dimethyl-4-(3-methylcyclohexa-1,5-dien-1-yl)-7-phenyl-1,10-phenanthroline has a molecular weight of 376.50 g/mol, XLogP of 7.05, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,9-dimethyl-4-(3-methylcyclohexa-1,5-dien-1-yl)-7-phenyl-1,10-phenanthroline is sourced from PubChem (CID 146321201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).