4-[(1E,3Z)-hexa-1,3,5-trienyl]-7-[(3Z)-hexa-1,3,5-trien-2-yl]-2,9-dimethyl-1,6a,10a,10b-tetrahydro-1,10-phenanthroline

C26H28N2 — CID 90231033

IUPAC4-[(1E,3Z)-hexa-1,3,5-trienyl]-7-[(3Z)-hexa-1,3,5-trien-2-yl]-2,9-dimethyl-1,6a,10a,10b-tetrahydro-1,10-phenanthroline
SMILESC=C/C=C\C=C\C1=C2C=CC3C(C(=C)/C=C\C=C)=CC(C)=NC3C2NC(C)=C1
InChIInChI=1S/C26H28N2/c1-6-8-10-11-13-21-16-19(4)27-25-22(21)14-15-23-24(18(3)12-9-7-2)17-20(5)28-26(23)25/h6-17,23,25-27H,1-3H2,4-5H3/b10-8-,12-9-,13-11+
InChIKeyWYMBRYJZKDQHJG-MBKGXSFUSA-N
MW368.52 g/mol
LogP5.71
Rot. Bonds6

About 4-[(1E,3Z)-hexa-1,3,5-trienyl]-7-[(3Z)-hexa-1,3,5-trien-2-yl]-2,9-dimethyl-1,6a,10a,10b-tetrahydro-1,10-phenanthroline

4-[(1E,3Z)-hexa-1,3,5-trienyl]-7-[(3Z)-hexa-1,3,5-trien-2-yl]-2,9-dimethyl-1,6a,10a,10b-tetrahydro-1,10-phenanthroline (PubChem CID 90231033) has the molecular formula C26H28N2 and a molecular weight of 368.52 g/mol. Its IUPAC name is 4-[(1E,3Z)-hexa-1,3,5-trienyl]-7-[(3Z)-hexa-1,3,5-trien-2-yl]-2,9-dimethyl-1,6a,10a,10b-tetrahydro-1,10-phenanthroline.

Molecular Properties

Compound Name4-[(1E,3Z)-hexa-1,3,5-trienyl]-7-[(3Z)-hexa-1,3,5-trien-2-yl]-2,9-dimethyl-1,6a,10a,10b-tetrahydro-1,10-phenanthroline
PubChem CID90231033
Molecular FormulaC26H28N2
Molecular Weight368.52 g/mol
Exact Mass368.23
IUPAC Name4-[(1E,3Z)-hexa-1,3,5-trienyl]-7-[(3Z)-hexa-1,3,5-trien-2-yl]-2,9-dimethyl-1,6a,10a,10b-tetrahydro-1,10-phenanthroline
SMILESC=C/C=C\C=C\C1=C2C=CC3C(C(=C)/C=C\C=C)=CC(C)=NC3C2NC(C)=C1
InChIInChI=1S/C26H28N2/c1-6-8-10-11-13-21-16-19(4)27-25-22(21)14-15-23-24(18(3)12-9-7-2)17-20(5)28-26(23)25/h6-17,23,25-27H,1-3H2,4-5H3/b10-8-,12-9-,13-11+
InChIKeyWYMBRYJZKDQHJG-MBKGXSFUSA-N
XLogP5.71
TPSA24.39 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500368.52
LogP ≤ 55.71
H-Bond Donors ≤ 51
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-[(1E,3Z)-hexa-1,3,5-trienyl]-7-[(3Z)-hexa-1,3,5-trien-2-yl]-2,9-dimethyl-1,6a,10a,10b-tetrahydro-1,10-phenanthroline?
The IUPAC name of 4-[(1E,3Z)-hexa-1,3,5-trienyl]-7-[(3Z)-hexa-1,3,5-trien-2-yl]-2,9-dimethyl-1,6a,10a,10b-tetrahydro-1,10-phenanthroline (CID 90231033) is 4-[(1E,3Z)-hexa-1,3,5-trienyl]-7-[(3Z)-hexa-1,3,5-trien-2-yl]-2,9-dimethyl-1,6a,10a,10b-tetrahydro-1,10-phenanthroline.
What is the SMILES notation for 4-[(1E,3Z)-hexa-1,3,5-trienyl]-7-[(3Z)-hexa-1,3,5-trien-2-yl]-2,9-dimethyl-1,6a,10a,10b-tetrahydro-1,10-phenanthroline?
The canonical SMILES for 4-[(1E,3Z)-hexa-1,3,5-trienyl]-7-[(3Z)-hexa-1,3,5-trien-2-yl]-2,9-dimethyl-1,6a,10a,10b-tetrahydro-1,10-phenanthroline is C=C/C=C\C=C\C1=C2C=CC3C(C(=C)/C=C\C=C)=CC(C)=NC3C2NC(C)=C1.
What is the InChIKey of 4-[(1E,3Z)-hexa-1,3,5-trienyl]-7-[(3Z)-hexa-1,3,5-trien-2-yl]-2,9-dimethyl-1,6a,10a,10b-tetrahydro-1,10-phenanthroline?
The InChIKey is WYMBRYJZKDQHJG-MBKGXSFUSA-N. The full InChI is InChI=1S/C26H28N2/c1-6-8-10-11-13-21-16-19(4)27-25-22(21)14-15-23-24(18(3)12-9-7-2)17-20(5)28-26(23)25/h6-17,23,25-27H,1-3H2,4-5H3/b10-8-,12-9-,13-11+.
What are the key properties of 4-[(1E,3Z)-hexa-1,3,5-trienyl]-7-[(3Z)-hexa-1,3,5-trien-2-yl]-2,9-dimethyl-1,6a,10a,10b-tetrahydro-1,10-phenanthroline?
4-[(1E,3Z)-hexa-1,3,5-trienyl]-7-[(3Z)-hexa-1,3,5-trien-2-yl]-2,9-dimethyl-1,6a,10a,10b-tetrahydro-1,10-phenanthroline has a molecular weight of 368.52 g/mol, XLogP of 5.71, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(1E,3Z)-hexa-1,3,5-trienyl]-7-[(3Z)-hexa-1,3,5-trien-2-yl]-2,9-dimethyl-1,6a,10a,10b-tetrahydro-1,10-phenanthroline is sourced from PubChem (CID 90231033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).