9-[9-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-1,10-phenanthrolin-2-yl]-10,15-diazatetracyclo[6.6.1.02,7.011,15]pentadeca-1(14),2,4,6,8,10,12-heptaene

C32H22N4 — CID 139396980

IUPAC9-[9-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-1,10-phenanthrolin-2-yl]-10,15-diazatetracyclo[6.6.1.02,7.011,15]pentadeca-1(14),2,4,6,8,10,12-heptaene
SMILESC=C/C=C(\C=C/C)c1ccc2ccc3ccc(-c4nc5cccc6c7ccccc7c4n56)nc3c2n1
InChIInChI=1S/C32H22N4/c1-3-8-20(9-4-2)25-18-16-21-14-15-22-17-19-26(34-30(22)29(21)33-25)31-32-24-11-6-5-10-23(24)27-12-7-13-28(35-31)36(27)32/h3-19H,1H2,2H3/b9-4-,20-8+
InChIKeyKGEMIRWWHSMVOV-SQZHVEMZSA-N
MW462.56 g/mol
LogP7.99
Rot. Bonds4

About 9-[9-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-1,10-phenanthrolin-2-yl]-10,15-diazatetracyclo[6.6.1.02,7.011,15]pentadeca-1(14),2,4,6,8,10,12-heptaene

9-[9-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-1,10-phenanthrolin-2-yl]-10,15-diazatetracyclo[6.6.1.02,7.011,15]pentadeca-1(14),2,4,6,8,10,12-heptaene (PubChem CID 139396980) has the molecular formula C32H22N4 and a molecular weight of 462.56 g/mol. Its IUPAC name is 9-[9-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-1,10-phenanthrolin-2-yl]-10,15-diazatetracyclo[6.6.1.02,7.011,15]pentadeca-1(14),2,4,6,8,10,12-heptaene.

Molecular Properties

Compound Name9-[9-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-1,10-phenanthrolin-2-yl]-10,15-diazatetracyclo[6.6.1.02,7.011,15]pentadeca-1(14),2,4,6,8,10,12-heptaene
PubChem CID139396980
Molecular FormulaC32H22N4
Molecular Weight462.56 g/mol
Exact Mass462.18
IUPAC Name9-[9-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-1,10-phenanthrolin-2-yl]-10,15-diazatetracyclo[6.6.1.02,7.011,15]pentadeca-1(14),2,4,6,8,10,12-heptaene
SMILESC=C/C=C(\C=C/C)c1ccc2ccc3ccc(-c4nc5cccc6c7ccccc7c4n56)nc3c2n1
InChIInChI=1S/C32H22N4/c1-3-8-20(9-4-2)25-18-16-21-14-15-22-17-19-26(34-30(22)29(21)33-25)31-32-24-11-6-5-10-23(24)27-12-7-13-28(35-31)36(27)32/h3-19H,1H2,2H3/b9-4-,20-8+
InChIKeyKGEMIRWWHSMVOV-SQZHVEMZSA-N
XLogP7.99
TPSA43.08 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500462.56
LogP ≤ 57.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 9-[9-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-1,10-phenanthrolin-2-yl]-10,15-diazatetracyclo[6.6.1.02,7.011,15]pentadeca-1(14),2,4,6,8,10,12-heptaene?
The IUPAC name of 9-[9-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-1,10-phenanthrolin-2-yl]-10,15-diazatetracyclo[6.6.1.02,7.011,15]pentadeca-1(14),2,4,6,8,10,12-heptaene (CID 139396980) is 9-[9-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-1,10-phenanthrolin-2-yl]-10,15-diazatetracyclo[6.6.1.02,7.011,15]pentadeca-1(14),2,4,6,8,10,12-heptaene.
What is the SMILES notation for 9-[9-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-1,10-phenanthrolin-2-yl]-10,15-diazatetracyclo[6.6.1.02,7.011,15]pentadeca-1(14),2,4,6,8,10,12-heptaene?
The canonical SMILES for 9-[9-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-1,10-phenanthrolin-2-yl]-10,15-diazatetracyclo[6.6.1.02,7.011,15]pentadeca-1(14),2,4,6,8,10,12-heptaene is C=C/C=C(\C=C/C)c1ccc2ccc3ccc(-c4nc5cccc6c7ccccc7c4n56)nc3c2n1.
What is the InChIKey of 9-[9-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-1,10-phenanthrolin-2-yl]-10,15-diazatetracyclo[6.6.1.02,7.011,15]pentadeca-1(14),2,4,6,8,10,12-heptaene?
The InChIKey is KGEMIRWWHSMVOV-SQZHVEMZSA-N. The full InChI is InChI=1S/C32H22N4/c1-3-8-20(9-4-2)25-18-16-21-14-15-22-17-19-26(34-30(22)29(21)33-25)31-32-24-11-6-5-10-23(24)27-12-7-13-28(35-31)36(27)32/h3-19H,1H2,2H3/b9-4-,20-8+.
What are the key properties of 9-[9-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-1,10-phenanthrolin-2-yl]-10,15-diazatetracyclo[6.6.1.02,7.011,15]pentadeca-1(14),2,4,6,8,10,12-heptaene?
9-[9-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-1,10-phenanthrolin-2-yl]-10,15-diazatetracyclo[6.6.1.02,7.011,15]pentadeca-1(14),2,4,6,8,10,12-heptaene has a molecular weight of 462.56 g/mol, XLogP of 7.99, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[9-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-1,10-phenanthrolin-2-yl]-10,15-diazatetracyclo[6.6.1.02,7.011,15]pentadeca-1(14),2,4,6,8,10,12-heptaene is sourced from PubChem (CID 139396980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).