4-[5-[6-(3-isocyano-2,7,9-triphenyl-1,10-phenanthrolin-4-yl)-3-pyridinyl]-2-pyridinyl]-2,7,9-triphenylpyrido[3,2-h]quinazoline

C70H42N8 — CID 58049687

IUPAC4-[5-[6-(3-isocyano-2,7,9-triphenyl-1,10-phenanthrolin-4-yl)-3-pyridinyl]-2-pyridinyl]-2,7,9-triphenylpyrido[3,2-h]quinazoline
SMILES[C-]#[N+]c1c(-c2ccccc2)nc2c(ccc3c(-c4ccccc4)cc(-c4ccccc4)nc32)c1-c1ccc(-c2ccc(-c3nc(-c4ccccc4)nc4c3ccc3c(-c5ccccc5)cc(-c5ccccc5)nc34)nc2)cn1
InChIInChI=1S/C70H42N8/c1-71-69-62(54-36-34-52-56(44-20-8-2-9-21-44)40-60(46-24-12-4-13-25-46)74-65(52)67(54)76-63(69)48-28-16-6-17-29-48)58-38-32-50(42-72-58)51-33-39-59(73-43-51)64-55-37-35-53-57(45-22-10-3-11-23-45)41-61(47-26-14-5-15-27-47)75-66(53)68(55)78-70(77-64)49-30-18-7-19-31-49/h2-43H
InChIKeyASKOQQHZUFOYFT-UHFFFAOYSA-N
MW995.16 g/mol
LogP17.62
Rot. Bonds9

About 4-[5-[6-(3-isocyano-2,7,9-triphenyl-1,10-phenanthrolin-4-yl)-3-pyridinyl]-2-pyridinyl]-2,7,9-triphenylpyrido[3,2-h]quinazoline

4-[5-[6-(3-isocyano-2,7,9-triphenyl-1,10-phenanthrolin-4-yl)-3-pyridinyl]-2-pyridinyl]-2,7,9-triphenylpyrido[3,2-h]quinazoline (PubChem CID 58049687) has the molecular formula C70H42N8 and a molecular weight of 995.16 g/mol. Its IUPAC name is 4-[5-[6-(3-isocyano-2,7,9-triphenyl-1,10-phenanthrolin-4-yl)-3-pyridinyl]-2-pyridinyl]-2,7,9-triphenylpyrido[3,2-h]quinazoline.

Molecular Properties

Compound Name4-[5-[6-(3-isocyano-2,7,9-triphenyl-1,10-phenanthrolin-4-yl)-3-pyridinyl]-2-pyridinyl]-2,7,9-triphenylpyrido[3,2-h]quinazoline
PubChem CID58049687
Molecular FormulaC70H42N8
Molecular Weight995.16 g/mol
Exact Mass994.35
IUPAC Name4-[5-[6-(3-isocyano-2,7,9-triphenyl-1,10-phenanthrolin-4-yl)-3-pyridinyl]-2-pyridinyl]-2,7,9-triphenylpyrido[3,2-h]quinazoline
SMILES[C-]#[N+]c1c(-c2ccccc2)nc2c(ccc3c(-c4ccccc4)cc(-c4ccccc4)nc32)c1-c1ccc(-c2ccc(-c3nc(-c4ccccc4)nc4c3ccc3c(-c5ccccc5)cc(-c5ccccc5)nc34)nc2)cn1
InChIInChI=1S/C70H42N8/c1-71-69-62(54-36-34-52-56(44-20-8-2-9-21-44)40-60(46-24-12-4-13-25-46)74-65(52)67(54)76-63(69)48-28-16-6-17-29-48)58-38-32-50(42-72-58)51-33-39-59(73-43-51)64-55-37-35-53-57(45-22-10-3-11-23-45)41-61(47-26-14-5-15-27-47)75-66(53)68(55)78-70(77-64)49-30-18-7-19-31-49/h2-43H
InChIKeyASKOQQHZUFOYFT-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-[5-[6-(3-isocyano-2,7,9-triphenyl-1,10-phenanthrolin-4-yl)-3-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-[5-[6-(3-isocyano-2,7,9-triphenyl-1,10-phenanthrolin-4-yl)-3-pyridinyl]-2-pyridinyl]-2,7,9-triphenylpyrido[3,2-h]quinazoline?
The IUPAC name of 4-[5-[6-(3-isocyano-2,7,9-triphenyl-1,10-phenanthrolin-4-yl)-3-pyridinyl]-2-pyridinyl]-2,7,9-triphenylpyrido[3,2-h]quinazoline (CID 58049687) is 4-[5-[6-(3-isocyano-2,7,9-triphenyl-1,10-phenanthrolin-4-yl)-3-pyridinyl]-2-pyridinyl]-2,7,9-triphenylpyrido[3,2-h]quinazoline.
What is the SMILES notation for 4-[5-[6-(3-isocyano-2,7,9-triphenyl-1,10-phenanthrolin-4-yl)-3-pyridinyl]-2-pyridinyl]-2,7,9-triphenylpyrido[3,2-h]quinazoline?
The canonical SMILES for 4-[5-[6-(3-isocyano-2,7,9-triphenyl-1,10-phenanthrolin-4-yl)-3-pyridinyl]-2-pyridinyl]-2,7,9-triphenylpyrido[3,2-h]quinazoline is [C-]#[N+]c1c(-c2ccccc2)nc2c(ccc3c(-c4ccccc4)cc(-c4ccccc4)nc32)c1-c1ccc(-c2ccc(-c3nc(-c4ccccc4)nc4c3ccc3c(-c5ccccc5)cc(-c5ccccc5)nc34)nc2)cn1.
What is the InChIKey of 4-[5-[6-(3-isocyano-2,7,9-triphenyl-1,10-phenanthrolin-4-yl)-3-pyridinyl]-2-pyridinyl]-2,7,9-triphenylpyrido[3,2-h]quinazoline?
The InChIKey is ASKOQQHZUFOYFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C70H42N8/c1-71-69-62(54-36-34-52-56(44-20-8-2-9-21-44)40-60(46-24-12-4-13-25-46)74-65(52)67(54)76-63(69)48-28-16-6-17-29-48)58-38-32-50(42-72-58)51-33-39-59(73-43-51)64-55-37-35-53-57(45-22-10-3-11-23-45)41-61(47-26-14-5-15-27-47)75-66(53)68(55)78-70(77-64)49-30-18-7-19-31-49/h2-43H.
What are the key properties of 4-[5-[6-(3-isocyano-2,7,9-triphenyl-1,10-phenanthrolin-4-yl)-3-pyridinyl]-2-pyridinyl]-2,7,9-triphenylpyrido[3,2-h]quinazoline?
4-[5-[6-(3-isocyano-2,7,9-triphenyl-1,10-phenanthrolin-4-yl)-3-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-[5-[6-(3-isocyano-2,7,9-triphenyl-1,10-phenanthrolin-4-yl)-3-pyridinyl]-2-pyridinyl]-2,7,9-triphenylpyrido[3,2-h]quinazoline is sourced from PubChem (CID 58049687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).