9-methyl-2-(5-phenylcyclohexa-2,4-dien-1-yl)-4,4a-dihydro-1,10-phenanthroline

C25H22N2 — CID 167107198

IUPAC9-methyl-2-(5-phenylcyclohexa-2,4-dien-1-yl)-4,4a-dihydro-1,10-phenanthroline
SMILESCc1ccc2c(n1)C1=NC(C3C=CC=C(c4ccccc4)C3)=CCC1C=C2
InChIInChI=1S/C25H22N2/c1-17-10-11-19-12-13-20-14-15-23(27-25(20)24(19)26-17)22-9-5-8-21(16-22)18-6-3-2-4-7-18/h2-13,15,20,22H,14,16H2,1H3
InChIKeyCCLCMIFVXIPGPU-UHFFFAOYSA-N
MW350.47 g/mol
LogP5.77
Rot. Bonds2

About 9-methyl-2-(5-phenylcyclohexa-2,4-dien-1-yl)-4,4a-dihydro-1,10-phenanthroline

9-methyl-2-(5-phenylcyclohexa-2,4-dien-1-yl)-4,4a-dihydro-1,10-phenanthroline (PubChem CID 167107198) has the molecular formula C25H22N2 and a molecular weight of 350.47 g/mol. Its IUPAC name is 9-methyl-2-(5-phenylcyclohexa-2,4-dien-1-yl)-4,4a-dihydro-1,10-phenanthroline.

Molecular Properties

Compound Name9-methyl-2-(5-phenylcyclohexa-2,4-dien-1-yl)-4,4a-dihydro-1,10-phenanthroline
PubChem CID167107198
Molecular FormulaC25H22N2
Molecular Weight350.47 g/mol
Exact Mass350.18
IUPAC Name9-methyl-2-(5-phenylcyclohexa-2,4-dien-1-yl)-4,4a-dihydro-1,10-phenanthroline
SMILESCc1ccc2c(n1)C1=NC(C3C=CC=C(c4ccccc4)C3)=CCC1C=C2
InChIInChI=1S/C25H22N2/c1-17-10-11-19-12-13-20-14-15-23(27-25(20)24(19)26-17)22-9-5-8-21(16-22)18-6-3-2-4-7-18/h2-13,15,20,22H,14,16H2,1H3
InChIKeyCCLCMIFVXIPGPU-UHFFFAOYSA-N
XLogP5.77
TPSA25.25 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500350.47
LogP ≤ 55.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 9-methyl-2-(5-phenylcyclohexa-2,4-dien-1-yl)-4,4a-dihydro-1,10-phenanthroline?
The IUPAC name of 9-methyl-2-(5-phenylcyclohexa-2,4-dien-1-yl)-4,4a-dihydro-1,10-phenanthroline (CID 167107198) is 9-methyl-2-(5-phenylcyclohexa-2,4-dien-1-yl)-4,4a-dihydro-1,10-phenanthroline.
What is the SMILES notation for 9-methyl-2-(5-phenylcyclohexa-2,4-dien-1-yl)-4,4a-dihydro-1,10-phenanthroline?
The canonical SMILES for 9-methyl-2-(5-phenylcyclohexa-2,4-dien-1-yl)-4,4a-dihydro-1,10-phenanthroline is Cc1ccc2c(n1)C1=NC(C3C=CC=C(c4ccccc4)C3)=CCC1C=C2.
What is the InChIKey of 9-methyl-2-(5-phenylcyclohexa-2,4-dien-1-yl)-4,4a-dihydro-1,10-phenanthroline?
The InChIKey is CCLCMIFVXIPGPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22N2/c1-17-10-11-19-12-13-20-14-15-23(27-25(20)24(19)26-17)22-9-5-8-21(16-22)18-6-3-2-4-7-18/h2-13,15,20,22H,14,16H2,1H3.
What are the key properties of 9-methyl-2-(5-phenylcyclohexa-2,4-dien-1-yl)-4,4a-dihydro-1,10-phenanthroline?
9-methyl-2-(5-phenylcyclohexa-2,4-dien-1-yl)-4,4a-dihydro-1,10-phenanthroline has a molecular weight of 350.47 g/mol, XLogP of 5.77, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 9-methyl-2-(5-phenylcyclohexa-2,4-dien-1-yl)-4,4a-dihydro-1,10-phenanthroline is sourced from PubChem (CID 167107198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).