4-cyclohexa-1,5-dien-1-yl-7-[(2E,4Z)-hexa-2,4-dien-2-yl]-2,9-dimethyl-10a,10b-dihydro-1,10-phenanthroline

C26H28N2 — CID 139566470

IUPAC4-cyclohexa-1,5-dien-1-yl-7-[(2E,4Z)-hexa-2,4-dien-2-yl]-2,9-dimethyl-10a,10b-dihydro-1,10-phenanthroline
SMILESC/C=C\C=C(/C)C1=CC(C)=NC2C1=CC=C1C(C3=CCCC=C3)=CC(C)=NC12
InChIInChI=1S/C26H28N2/c1-5-6-10-17(2)23-15-18(3)27-25-21(23)13-14-22-24(16-19(4)28-26(22)25)20-11-8-7-9-12-20/h5-6,8,10-16,25-26H,7,9H2,1-4H3/b6-5-,17-10+
InChIKeyDPNABIAEPRVNQJ-CSQPDDOTSA-N
MW368.52 g/mol
LogP6.19
Rot. Bonds3

About 4-cyclohexa-1,5-dien-1-yl-7-[(2E,4Z)-hexa-2,4-dien-2-yl]-2,9-dimethyl-10a,10b-dihydro-1,10-phenanthroline

4-cyclohexa-1,5-dien-1-yl-7-[(2E,4Z)-hexa-2,4-dien-2-yl]-2,9-dimethyl-10a,10b-dihydro-1,10-phenanthroline (PubChem CID 139566470) has the molecular formula C26H28N2 and a molecular weight of 368.52 g/mol. Its IUPAC name is 4-cyclohexa-1,5-dien-1-yl-7-[(2E,4Z)-hexa-2,4-dien-2-yl]-2,9-dimethyl-10a,10b-dihydro-1,10-phenanthroline.

Molecular Properties

Compound Name4-cyclohexa-1,5-dien-1-yl-7-[(2E,4Z)-hexa-2,4-dien-2-yl]-2,9-dimethyl-10a,10b-dihydro-1,10-phenanthroline
PubChem CID139566470
Molecular FormulaC26H28N2
Molecular Weight368.52 g/mol
Exact Mass368.23
IUPAC Name4-cyclohexa-1,5-dien-1-yl-7-[(2E,4Z)-hexa-2,4-dien-2-yl]-2,9-dimethyl-10a,10b-dihydro-1,10-phenanthroline
SMILESC/C=C\C=C(/C)C1=CC(C)=NC2C1=CC=C1C(C3=CCCC=C3)=CC(C)=NC12
InChIInChI=1S/C26H28N2/c1-5-6-10-17(2)23-15-18(3)27-25-21(23)13-14-22-24(16-19(4)28-26(22)25)20-11-8-7-9-12-20/h5-6,8,10-16,25-26H,7,9H2,1-4H3/b6-5-,17-10+
InChIKeyDPNABIAEPRVNQJ-CSQPDDOTSA-N
XLogP6.19
TPSA24.72 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500368.52
LogP ≤ 56.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-cyclohexa-1,5-dien-1-yl-7-[(2E,4Z)-hexa-2,4-dien-2-yl]-2,9-dimethyl-10a,10b-dihydro-1,10-phenanthroline?
The IUPAC name of 4-cyclohexa-1,5-dien-1-yl-7-[(2E,4Z)-hexa-2,4-dien-2-yl]-2,9-dimethyl-10a,10b-dihydro-1,10-phenanthroline (CID 139566470) is 4-cyclohexa-1,5-dien-1-yl-7-[(2E,4Z)-hexa-2,4-dien-2-yl]-2,9-dimethyl-10a,10b-dihydro-1,10-phenanthroline.
What is the SMILES notation for 4-cyclohexa-1,5-dien-1-yl-7-[(2E,4Z)-hexa-2,4-dien-2-yl]-2,9-dimethyl-10a,10b-dihydro-1,10-phenanthroline?
The canonical SMILES for 4-cyclohexa-1,5-dien-1-yl-7-[(2E,4Z)-hexa-2,4-dien-2-yl]-2,9-dimethyl-10a,10b-dihydro-1,10-phenanthroline is C/C=C\C=C(/C)C1=CC(C)=NC2C1=CC=C1C(C3=CCCC=C3)=CC(C)=NC12.
What is the InChIKey of 4-cyclohexa-1,5-dien-1-yl-7-[(2E,4Z)-hexa-2,4-dien-2-yl]-2,9-dimethyl-10a,10b-dihydro-1,10-phenanthroline?
The InChIKey is DPNABIAEPRVNQJ-CSQPDDOTSA-N. The full InChI is InChI=1S/C26H28N2/c1-5-6-10-17(2)23-15-18(3)27-25-21(23)13-14-22-24(16-19(4)28-26(22)25)20-11-8-7-9-12-20/h5-6,8,10-16,25-26H,7,9H2,1-4H3/b6-5-,17-10+.
What are the key properties of 4-cyclohexa-1,5-dien-1-yl-7-[(2E,4Z)-hexa-2,4-dien-2-yl]-2,9-dimethyl-10a,10b-dihydro-1,10-phenanthroline?
4-cyclohexa-1,5-dien-1-yl-7-[(2E,4Z)-hexa-2,4-dien-2-yl]-2,9-dimethyl-10a,10b-dihydro-1,10-phenanthroline has a molecular weight of 368.52 g/mol, XLogP of 6.19, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-cyclohexa-1,5-dien-1-yl-7-[(2E,4Z)-hexa-2,4-dien-2-yl]-2,9-dimethyl-10a,10b-dihydro-1,10-phenanthroline is sourced from PubChem (CID 139566470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).