4-cyclohexa-1,3-dien-1-yl-7-cyclohexa-2,4-dien-1-yl-1,10-phenanthroline

C24H20N2 — CID 153049582

IUPAC4-cyclohexa-1,3-dien-1-yl-7-cyclohexa-2,4-dien-1-yl-1,10-phenanthroline
SMILESC1=CCCC(c2ccnc3c2ccc2c(C4C=CC=CC4)ccnc23)=C1
InChIInChI=1S/C24H20N2/c1-3-7-17(8-4-1)19-13-15-25-23-21(19)11-12-22-20(14-16-26-24(22)23)18-9-5-2-6-10-18/h1-5,7,9,11-17H,6,8,10H2
InChIKeyVHHFBJYUVJGGBN-UHFFFAOYSA-N
MW336.44 g/mol
LogP6.12
Rot. Bonds2

About 4-cyclohexa-1,3-dien-1-yl-7-cyclohexa-2,4-dien-1-yl-1,10-phenanthroline

4-cyclohexa-1,3-dien-1-yl-7-cyclohexa-2,4-dien-1-yl-1,10-phenanthroline (PubChem CID 153049582) has the molecular formula C24H20N2 and a molecular weight of 336.44 g/mol. Its IUPAC name is 4-cyclohexa-1,3-dien-1-yl-7-cyclohexa-2,4-dien-1-yl-1,10-phenanthroline.

Molecular Properties

Compound Name4-cyclohexa-1,3-dien-1-yl-7-cyclohexa-2,4-dien-1-yl-1,10-phenanthroline
PubChem CID153049582
Molecular FormulaC24H20N2
Molecular Weight336.44 g/mol
Exact Mass336.16
IUPAC Name4-cyclohexa-1,3-dien-1-yl-7-cyclohexa-2,4-dien-1-yl-1,10-phenanthroline
SMILESC1=CCCC(c2ccnc3c2ccc2c(C4C=CC=CC4)ccnc23)=C1
InChIInChI=1S/C24H20N2/c1-3-7-17(8-4-1)19-13-15-25-23-21(19)11-12-22-20(14-16-26-24(22)23)18-9-5-2-6-10-18/h1-5,7,9,11-17H,6,8,10H2
InChIKeyVHHFBJYUVJGGBN-UHFFFAOYSA-N
XLogP6.12
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500336.44
LogP ≤ 56.12
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-cyclohexa-1,3-dien-1-yl-7-cyclohexa-2,4-dien-1-yl-1,10-phenanthroline?
The IUPAC name of 4-cyclohexa-1,3-dien-1-yl-7-cyclohexa-2,4-dien-1-yl-1,10-phenanthroline (CID 153049582) is 4-cyclohexa-1,3-dien-1-yl-7-cyclohexa-2,4-dien-1-yl-1,10-phenanthroline.
What is the SMILES notation for 4-cyclohexa-1,3-dien-1-yl-7-cyclohexa-2,4-dien-1-yl-1,10-phenanthroline?
The canonical SMILES for 4-cyclohexa-1,3-dien-1-yl-7-cyclohexa-2,4-dien-1-yl-1,10-phenanthroline is C1=CCCC(c2ccnc3c2ccc2c(C4C=CC=CC4)ccnc23)=C1.
What is the InChIKey of 4-cyclohexa-1,3-dien-1-yl-7-cyclohexa-2,4-dien-1-yl-1,10-phenanthroline?
The InChIKey is VHHFBJYUVJGGBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20N2/c1-3-7-17(8-4-1)19-13-15-25-23-21(19)11-12-22-20(14-16-26-24(22)23)18-9-5-2-6-10-18/h1-5,7,9,11-17H,6,8,10H2.
What are the key properties of 4-cyclohexa-1,3-dien-1-yl-7-cyclohexa-2,4-dien-1-yl-1,10-phenanthroline?
4-cyclohexa-1,3-dien-1-yl-7-cyclohexa-2,4-dien-1-yl-1,10-phenanthroline has a molecular weight of 336.44 g/mol, XLogP of 6.12, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-cyclohexa-1,3-dien-1-yl-7-cyclohexa-2,4-dien-1-yl-1,10-phenanthroline is sourced from PubChem (CID 153049582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).