4-[6-[6-(3-isocyano-2,7,9-triphenyl-1,10-phenanthrolin-4-yl)-2-pyridinyl]-2-pyridinyl]-2,7,9-triphenylpyrido[3,2-h]quinazoline

C70H42N8 — CID 58049697

IUPAC4-[6-[6-(3-isocyano-2,7,9-triphenyl-1,10-phenanthrolin-4-yl)-2-pyridinyl]-2-pyridinyl]-2,7,9-triphenylpyrido[3,2-h]quinazoline
SMILES[C-]#[N+]c1c(-c2ccccc2)nc2c(ccc3c(-c4ccccc4)cc(-c4ccccc4)nc32)c1-c1cccc(-c2cccc(-c3nc(-c4ccccc4)nc4c3ccc3c(-c5ccccc5)cc(-c5ccccc5)nc34)n2)n1
InChIInChI=1S/C70H42N8/c1-71-69-62(52-40-38-50-54(44-22-8-2-9-23-44)42-60(46-26-12-4-13-27-46)74-65(50)67(52)76-63(69)48-30-16-6-17-31-48)58-36-20-34-56(72-58)57-35-21-37-59(73-57)64-53-41-39-51-55(45-24-10-3-11-25-45)43-61(47-28-14-5-15-29-47)75-66(51)68(53)78-70(77-64)49-32-18-7-19-33-49/h2-43H
InChIKeyUYMVUSCZPYDUFY-UHFFFAOYSA-N
MW995.16 g/mol
LogP17.62
Rot. Bonds9

About 4-[6-[6-(3-isocyano-2,7,9-triphenyl-1,10-phenanthrolin-4-yl)-2-pyridinyl]-2-pyridinyl]-2,7,9-triphenylpyrido[3,2-h]quinazoline

4-[6-[6-(3-isocyano-2,7,9-triphenyl-1,10-phenanthrolin-4-yl)-2-pyridinyl]-2-pyridinyl]-2,7,9-triphenylpyrido[3,2-h]quinazoline (PubChem CID 58049697) has the molecular formula C70H42N8 and a molecular weight of 995.16 g/mol. Its IUPAC name is 4-[6-[6-(3-isocyano-2,7,9-triphenyl-1,10-phenanthrolin-4-yl)-2-pyridinyl]-2-pyridinyl]-2,7,9-triphenylpyrido[3,2-h]quinazoline.

Molecular Properties

Compound Name4-[6-[6-(3-isocyano-2,7,9-triphenyl-1,10-phenanthrolin-4-yl)-2-pyridinyl]-2-pyridinyl]-2,7,9-triphenylpyrido[3,2-h]quinazoline
PubChem CID58049697
Molecular FormulaC70H42N8
Molecular Weight995.16 g/mol
Exact Mass994.35
IUPAC Name4-[6-[6-(3-isocyano-2,7,9-triphenyl-1,10-phenanthrolin-4-yl)-2-pyridinyl]-2-pyridinyl]-2,7,9-triphenylpyrido[3,2-h]quinazoline
SMILES[C-]#[N+]c1c(-c2ccccc2)nc2c(ccc3c(-c4ccccc4)cc(-c4ccccc4)nc32)c1-c1cccc(-c2cccc(-c3nc(-c4ccccc4)nc4c3ccc3c(-c5ccccc5)cc(-c5ccccc5)nc34)n2)n1
InChIInChI=1S/C70H42N8/c1-71-69-62(52-40-38-50-54(44-22-8-2-9-23-44)42-60(46-26-12-4-13-27-46)74-65(50)67(52)76-63(69)48-30-16-6-17-31-48)58-36-20-34-56(72-58)57-35-21-37-59(73-57)64-53-41-39-51-55(45-24-10-3-11-25-45)43-61(47-28-14-5-15-29-47)75-66(51)68(53)78-70(77-64)49-32-18-7-19-33-49/h2-43H
InChIKeyUYMVUSCZPYDUFY-UHFFFAOYSA-N
XLogP17.62
TPSA94.59 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms78
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500995.16
LogP ≤ 517.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 4-[6-[6-(3-isocyano-2,7,9-triphenyl-1,10-phenanthrolin-4-yl)-2-pyridinyl]-2-pyridinyl]-2,7,9-triphenylpyrido[3,2-h]quinazoline with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[6-[6-(3-isocyano-2,7,9-triphenyl-1,10-phenanthrolin-4-yl)-2-pyridinyl]-2-pyridinyl]-2,7,9-triphenylpyrido[3,2-h]quinazoline?
The IUPAC name of 4-[6-[6-(3-isocyano-2,7,9-triphenyl-1,10-phenanthrolin-4-yl)-2-pyridinyl]-2-pyridinyl]-2,7,9-triphenylpyrido[3,2-h]quinazoline (CID 58049697) is 4-[6-[6-(3-isocyano-2,7,9-triphenyl-1,10-phenanthrolin-4-yl)-2-pyridinyl]-2-pyridinyl]-2,7,9-triphenylpyrido[3,2-h]quinazoline.
What is the SMILES notation for 4-[6-[6-(3-isocyano-2,7,9-triphenyl-1,10-phenanthrolin-4-yl)-2-pyridinyl]-2-pyridinyl]-2,7,9-triphenylpyrido[3,2-h]quinazoline?
The canonical SMILES for 4-[6-[6-(3-isocyano-2,7,9-triphenyl-1,10-phenanthrolin-4-yl)-2-pyridinyl]-2-pyridinyl]-2,7,9-triphenylpyrido[3,2-h]quinazoline is [C-]#[N+]c1c(-c2ccccc2)nc2c(ccc3c(-c4ccccc4)cc(-c4ccccc4)nc32)c1-c1cccc(-c2cccc(-c3nc(-c4ccccc4)nc4c3ccc3c(-c5ccccc5)cc(-c5ccccc5)nc34)n2)n1.
What is the InChIKey of 4-[6-[6-(3-isocyano-2,7,9-triphenyl-1,10-phenanthrolin-4-yl)-2-pyridinyl]-2-pyridinyl]-2,7,9-triphenylpyrido[3,2-h]quinazoline?
The InChIKey is UYMVUSCZPYDUFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C70H42N8/c1-71-69-62(52-40-38-50-54(44-22-8-2-9-23-44)42-60(46-26-12-4-13-27-46)74-65(50)67(52)76-63(69)48-30-16-6-17-31-48)58-36-20-34-56(72-58)57-35-21-37-59(73-57)64-53-41-39-51-55(45-24-10-3-11-25-45)43-61(47-28-14-5-15-29-47)75-66(51)68(53)78-70(77-64)49-32-18-7-19-33-49/h2-43H.
What are the key properties of 4-[6-[6-(3-isocyano-2,7,9-triphenyl-1,10-phenanthrolin-4-yl)-2-pyridinyl]-2-pyridinyl]-2,7,9-triphenylpyrido[3,2-h]quinazoline?
4-[6-[6-(3-isocyano-2,7,9-triphenyl-1,10-phenanthrolin-4-yl)-2-pyridinyl]-2-pyridinyl]-2,7,9-triphenylpyrido[3,2-h]quinazoline has a molecular weight of 995.16 g/mol, XLogP of 17.62, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[6-[6-(3-isocyano-2,7,9-triphenyl-1,10-phenanthrolin-4-yl)-2-pyridinyl]-2-pyridinyl]-2,7,9-triphenylpyrido[3,2-h]quinazoline is sourced from PubChem (CID 58049697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).