5-[3-[(2E,4Z)-6-methylhepta-2,4-dien-2-yl]-5-[4-(3-phenylimidazo[1,2-a]pyridin-2-yl)phenyl]phenyl]-1,10-phenanthroline

C45H36N4 — CID 155306903

IUPAC5-[3-[(2E,4Z)-6-methylhepta-2,4-dien-2-yl]-5-[4-(3-phenylimidazo[1,2-a]pyridin-2-yl)phenyl]phenyl]-1,10-phenanthroline
SMILESC/C(=C\C=C/C(C)C)c1cc(-c2ccc(-c3nc4ccccn4c3-c3ccccc3)cc2)cc(-c2cc3cccnc3c3ncccc23)c1
InChIInChI=1S/C45H36N4/c1-30(2)12-9-13-31(3)36-26-37(28-38(27-36)40-29-35-16-10-23-46-42(35)44-39(40)17-11-24-47-44)32-19-21-33(22-20-32)43-45(34-14-5-4-6-15-34)49-25-8-7-18-41(49)48-43/h4-30H,1-3H3/b12-9-,31-13+
InChIKeyQJRSYOKXFMAVGS-AHPIKXCPSA-N
MW632.81 g/mol
LogP11.71
Rot. Bonds7

About 5-[3-[(2E,4Z)-6-methylhepta-2,4-dien-2-yl]-5-[4-(3-phenylimidazo[1,2-a]pyridin-2-yl)phenyl]phenyl]-1,10-phenanthroline

5-[3-[(2E,4Z)-6-methylhepta-2,4-dien-2-yl]-5-[4-(3-phenylimidazo[1,2-a]pyridin-2-yl)phenyl]phenyl]-1,10-phenanthroline (PubChem CID 155306903) has the molecular formula C45H36N4 and a molecular weight of 632.81 g/mol. Its IUPAC name is 5-[3-[(2E,4Z)-6-methylhepta-2,4-dien-2-yl]-5-[4-(3-phenylimidazo[1,2-a]pyridin-2-yl)phenyl]phenyl]-1,10-phenanthroline.

Molecular Properties

Compound Name5-[3-[(2E,4Z)-6-methylhepta-2,4-dien-2-yl]-5-[4-(3-phenylimidazo[1,2-a]pyridin-2-yl)phenyl]phenyl]-1,10-phenanthroline
PubChem CID155306903
Molecular FormulaC45H36N4
Molecular Weight632.81 g/mol
Exact Mass632.29
IUPAC Name5-[3-[(2E,4Z)-6-methylhepta-2,4-dien-2-yl]-5-[4-(3-phenylimidazo[1,2-a]pyridin-2-yl)phenyl]phenyl]-1,10-phenanthroline
SMILESC/C(=C\C=C/C(C)C)c1cc(-c2ccc(-c3nc4ccccn4c3-c3ccccc3)cc2)cc(-c2cc3cccnc3c3ncccc23)c1
InChIInChI=1S/C45H36N4/c1-30(2)12-9-13-31(3)36-26-37(28-38(27-36)40-29-35-16-10-23-46-42(35)44-39(40)17-11-24-47-44)32-19-21-33(22-20-32)43-45(34-14-5-4-6-15-34)49-25-8-7-18-41(49)48-43/h4-30H,1-3H3/b12-9-,31-13+
InChIKeyQJRSYOKXFMAVGS-AHPIKXCPSA-N
XLogP11.71
TPSA43.08 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500632.81
LogP ≤ 511.71
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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Related Compounds

5-[3-(2,6-dimethyl-3-pyridinyl)-5-[4-(3-phenylimidazo[1,2-a]pyridin-2-yl)phenyl]phenyl]-1,10-phenanthroline
CID 164781279
3-[4-[3-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-5-phenanthren-9-ylphenyl]phenyl]-2-phenylimidazo[1,2-a]pyridine
CID 155306754
2-[4-[3-[4,6-bis(4-phenylphenyl)-1,3,5-triazin-2-yl]-5-naphthalen-1-ylphenyl]phenyl]-3-phenylimidazo[1,2-a]pyridine
CID 164781104
5-[3-[4,6-bis[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-1,3,5-triazin-2-yl]-5-(1,10-phenanthrolin-5-yl)phenyl]-1,10-phenanthroline
CID 153466323
3-[4-[3-[(3E)-2,6-dimethylhepta-1,3,5-trien-4-yl]-5-naphthalen-1-ylphenyl]phenyl]-2-phenylimidazo[1,2-a]pyridine
CID 155306921
2-[4-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]phenyl]-3-phenylimidazo[1,2-a]pyridine
CID 168835931
5-[4-[3,5-bis[4-(1,10-phenanthrolin-5-yl)phenyl]phenyl]phenyl]-1,10-phenanthroline
CID 121460993
3-[4-(3-naphthalen-2-yl-5-pyridin-2-ylphenyl)phenyl]-2-phenylimidazo[1,2-a]pyridine
CID 155306751
3-phenyl-2-[3-[3-phenyl-5-[4-phenyl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]phenyl]imidazo[1,2-a]pyridine
CID 164781284
6-[3-[4,6-bis(4-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]benzo[h]quinoline
CID 152931593
2-(4-phenylphenyl)-3-[3-[4-phenyl-6-[3-[2-(4-phenylphenyl)imidazo[1,2-a]pyridin-3-yl]phenyl]-2-pyridinyl]phenyl]imidazo[1,2-a]pyridine
CID 164781069
2-phenyl-3-[3-[3-phenyl-5-[4-(3-phenylimidazo[1,2-a]pyridin-2-yl)phenyl]phenyl]phenyl]quinoxaline
CID 164781299

Frequently Asked Questions

What is the IUPAC name of 5-[3-[(2E,4Z)-6-methylhepta-2,4-dien-2-yl]-5-[4-(3-phenylimidazo[1,2-a]pyridin-2-yl)phenyl]phenyl]-1,10-phenanthroline?
The IUPAC name of 5-[3-[(2E,4Z)-6-methylhepta-2,4-dien-2-yl]-5-[4-(3-phenylimidazo[1,2-a]pyridin-2-yl)phenyl]phenyl]-1,10-phenanthroline (CID 155306903) is 5-[3-[(2E,4Z)-6-methylhepta-2,4-dien-2-yl]-5-[4-(3-phenylimidazo[1,2-a]pyridin-2-yl)phenyl]phenyl]-1,10-phenanthroline.
What is the SMILES notation for 5-[3-[(2E,4Z)-6-methylhepta-2,4-dien-2-yl]-5-[4-(3-phenylimidazo[1,2-a]pyridin-2-yl)phenyl]phenyl]-1,10-phenanthroline?
The canonical SMILES for 5-[3-[(2E,4Z)-6-methylhepta-2,4-dien-2-yl]-5-[4-(3-phenylimidazo[1,2-a]pyridin-2-yl)phenyl]phenyl]-1,10-phenanthroline is C/C(=C\C=C/C(C)C)c1cc(-c2ccc(-c3nc4ccccn4c3-c3ccccc3)cc2)cc(-c2cc3cccnc3c3ncccc23)c1.
What is the InChIKey of 5-[3-[(2E,4Z)-6-methylhepta-2,4-dien-2-yl]-5-[4-(3-phenylimidazo[1,2-a]pyridin-2-yl)phenyl]phenyl]-1,10-phenanthroline?
The InChIKey is QJRSYOKXFMAVGS-AHPIKXCPSA-N. The full InChI is InChI=1S/C45H36N4/c1-30(2)12-9-13-31(3)36-26-37(28-38(27-36)40-29-35-16-10-23-46-42(35)44-39(40)17-11-24-47-44)32-19-21-33(22-20-32)43-45(34-14-5-4-6-15-34)49-25-8-7-18-41(49)48-43/h4-30H,1-3H3/b12-9-,31-13+.
What are the key properties of 5-[3-[(2E,4Z)-6-methylhepta-2,4-dien-2-yl]-5-[4-(3-phenylimidazo[1,2-a]pyridin-2-yl)phenyl]phenyl]-1,10-phenanthroline?
5-[3-[(2E,4Z)-6-methylhepta-2,4-dien-2-yl]-5-[4-(3-phenylimidazo[1,2-a]pyridin-2-yl)phenyl]phenyl]-1,10-phenanthroline has a molecular weight of 632.81 g/mol, XLogP of 11.71, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-[(2E,4Z)-6-methylhepta-2,4-dien-2-yl]-5-[4-(3-phenylimidazo[1,2-a]pyridin-2-yl)phenyl]phenyl]-1,10-phenanthroline is sourced from PubChem (CID 155306903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).