4-[5-[7-[(2E,4Z,6Z)-octa-2,4,6-trien-3-yl]-2,9-diphenylpyrido[3,2-h]quinazolin-4-yl]-1,3,4-oxadiazol-2-yl]-2,7,9-triphenyl-1,10-phenanthroline-3-carbonitrile

C64H42N8O — CID 89055070

IUPAC4-[5-[7-[(2E,4Z,6Z)-octa-2,4,6-trien-3-yl]-2,9-diphenylpyrido[3,2-h]quinazolin-4-yl]-1,3,4-oxadiazol-2-yl]-2,7,9-triphenyl-1,10-phenanthroline-3-carbonitrile
SMILESC/C=C\C=C/C(=C\C)c1cc(-c2ccccc2)nc2c1ccc1c(-c3nnc(-c4c(C#N)c(-c5ccccc5)nc5c4ccc4c(-c6ccccc6)cc(-c6ccccc6)nc45)o3)nc(-c3ccccc3)nc12
InChIInChI=1S/C64H42N8O/c1-3-5-11-22-40(4-2)50-37-53(42-25-14-7-15-26-42)67-58-46(50)34-36-49-60(58)69-62(45-31-20-10-21-32-45)70-61(49)64-72-71-63(73-64)55-48-35-33-47-51(41-23-12-6-13-24-41)38-54(43-27-16-8-17-28-43)66-57(47)59(48)68-56(52(55)39-65)44-29-18-9-19-30-44/h3-38H,1-2H3/b5-3-,22-11-,40-4+
InChIKeyBEHYJTDAODXQOD-UOYPQJMFSA-N
MW939.10 g/mol
LogP15.73
Rot. Bonds10

About 4-[5-[7-[(2E,4Z,6Z)-octa-2,4,6-trien-3-yl]-2,9-diphenylpyrido[3,2-h]quinazolin-4-yl]-1,3,4-oxadiazol-2-yl]-2,7,9-triphenyl-1,10-phenanthroline-3-carbonitrile

4-[5-[7-[(2E,4Z,6Z)-octa-2,4,6-trien-3-yl]-2,9-diphenylpyrido[3,2-h]quinazolin-4-yl]-1,3,4-oxadiazol-2-yl]-2,7,9-triphenyl-1,10-phenanthroline-3-carbonitrile (PubChem CID 89055070) has the molecular formula C64H42N8O and a molecular weight of 939.10 g/mol. Its IUPAC name is 4-[5-[7-[(2E,4Z,6Z)-octa-2,4,6-trien-3-yl]-2,9-diphenylpyrido[3,2-h]quinazolin-4-yl]-1,3,4-oxadiazol-2-yl]-2,7,9-triphenyl-1,10-phenanthroline-3-carbonitrile.

Molecular Properties

Compound Name4-[5-[7-[(2E,4Z,6Z)-octa-2,4,6-trien-3-yl]-2,9-diphenylpyrido[3,2-h]quinazolin-4-yl]-1,3,4-oxadiazol-2-yl]-2,7,9-triphenyl-1,10-phenanthroline-3-carbonitrile
PubChem CID89055070
Molecular FormulaC64H42N8O
Molecular Weight939.10 g/mol
Exact Mass938.35
IUPAC Name4-[5-[7-[(2E,4Z,6Z)-octa-2,4,6-trien-3-yl]-2,9-diphenylpyrido[3,2-h]quinazolin-4-yl]-1,3,4-oxadiazol-2-yl]-2,7,9-triphenyl-1,10-phenanthroline-3-carbonitrile
SMILESC/C=C\C=C/C(=C\C)c1cc(-c2ccccc2)nc2c1ccc1c(-c3nnc(-c4c(C#N)c(-c5ccccc5)nc5c4ccc4c(-c6ccccc6)cc(-c6ccccc6)nc45)o3)nc(-c3ccccc3)nc12
InChIInChI=1S/C64H42N8O/c1-3-5-11-22-40(4-2)50-37-53(42-25-14-7-15-26-42)67-58-46(50)34-36-49-60(58)69-62(45-31-20-10-21-32-45)70-61(49)64-72-71-63(73-64)55-48-35-33-47-51(41-23-12-6-13-24-41)38-54(43-27-16-8-17-28-43)66-57(47)59(48)68-56(52(55)39-65)44-29-18-9-19-30-44/h3-38H,1-2H3/b5-3-,22-11-,40-4+
InChIKeyBEHYJTDAODXQOD-UOYPQJMFSA-N
XLogP15.73
TPSA127.16 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms73
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500939.10
LogP ≤ 515.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze 4-[5-[7-[(2E,4Z,6Z)-octa-2,4,6-trien-3-yl]-2,9-diphenylpyrido[3,2-h]quinazolin-4-yl]-1,3,4-oxadiazol-2-yl]-2,7,9-triphenyl-1,10-phenanthroline-3-carbonitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[5-[7-[(2E,4Z,6Z)-octa-2,4,6-trien-3-yl]-2,9-diphenylpyrido[3,2-h]quinazolin-4-yl]-1,3,4-oxadiazol-2-yl]-2,7,9-triphenyl-1,10-phenanthroline-3-carbonitrile?
The IUPAC name of 4-[5-[7-[(2E,4Z,6Z)-octa-2,4,6-trien-3-yl]-2,9-diphenylpyrido[3,2-h]quinazolin-4-yl]-1,3,4-oxadiazol-2-yl]-2,7,9-triphenyl-1,10-phenanthroline-3-carbonitrile (CID 89055070) is 4-[5-[7-[(2E,4Z,6Z)-octa-2,4,6-trien-3-yl]-2,9-diphenylpyrido[3,2-h]quinazolin-4-yl]-1,3,4-oxadiazol-2-yl]-2,7,9-triphenyl-1,10-phenanthroline-3-carbonitrile.
What is the SMILES notation for 4-[5-[7-[(2E,4Z,6Z)-octa-2,4,6-trien-3-yl]-2,9-diphenylpyrido[3,2-h]quinazolin-4-yl]-1,3,4-oxadiazol-2-yl]-2,7,9-triphenyl-1,10-phenanthroline-3-carbonitrile?
The canonical SMILES for 4-[5-[7-[(2E,4Z,6Z)-octa-2,4,6-trien-3-yl]-2,9-diphenylpyrido[3,2-h]quinazolin-4-yl]-1,3,4-oxadiazol-2-yl]-2,7,9-triphenyl-1,10-phenanthroline-3-carbonitrile is C/C=C\C=C/C(=C\C)c1cc(-c2ccccc2)nc2c1ccc1c(-c3nnc(-c4c(C#N)c(-c5ccccc5)nc5c4ccc4c(-c6ccccc6)cc(-c6ccccc6)nc45)o3)nc(-c3ccccc3)nc12.
What is the InChIKey of 4-[5-[7-[(2E,4Z,6Z)-octa-2,4,6-trien-3-yl]-2,9-diphenylpyrido[3,2-h]quinazolin-4-yl]-1,3,4-oxadiazol-2-yl]-2,7,9-triphenyl-1,10-phenanthroline-3-carbonitrile?
The InChIKey is BEHYJTDAODXQOD-UOYPQJMFSA-N. The full InChI is InChI=1S/C64H42N8O/c1-3-5-11-22-40(4-2)50-37-53(42-25-14-7-15-26-42)67-58-46(50)34-36-49-60(58)69-62(45-31-20-10-21-32-45)70-61(49)64-72-71-63(73-64)55-48-35-33-47-51(41-23-12-6-13-24-41)38-54(43-27-16-8-17-28-43)66-57(47)59(48)68-56(52(55)39-65)44-29-18-9-19-30-44/h3-38H,1-2H3/b5-3-,22-11-,40-4+.
What are the key properties of 4-[5-[7-[(2E,4Z,6Z)-octa-2,4,6-trien-3-yl]-2,9-diphenylpyrido[3,2-h]quinazolin-4-yl]-1,3,4-oxadiazol-2-yl]-2,7,9-triphenyl-1,10-phenanthroline-3-carbonitrile?
4-[5-[7-[(2E,4Z,6Z)-octa-2,4,6-trien-3-yl]-2,9-diphenylpyrido[3,2-h]quinazolin-4-yl]-1,3,4-oxadiazol-2-yl]-2,7,9-triphenyl-1,10-phenanthroline-3-carbonitrile has a molecular weight of 939.10 g/mol, XLogP of 15.73, 10 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-[7-[(2E,4Z,6Z)-octa-2,4,6-trien-3-yl]-2,9-diphenylpyrido[3,2-h]quinazolin-4-yl]-1,3,4-oxadiazol-2-yl]-2,7,9-triphenyl-1,10-phenanthroline-3-carbonitrile is sourced from PubChem (CID 89055070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).