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3-phenyl-5-[3-[3-[4-(4-pyridin-4-ylphenyl)quinazolin-2-yl]phenyl]phenyl]-[1,2,4]triazolo[4,3-c]quinazoline

C46H29N7 — CID 159956051

Data last refreshed: (MolForge compound catalog, from PubChem)

IUPAC3-phenyl-5-[3-[3-[4-(4-pyridin-4-ylphenyl)quinazolin-2-yl]phenyl]phenyl]-[1,2,4]triazolo[4,3-c]quinazoline
SMILESc1ccc(-c2nnc3c4ccccc4nc(-c4cccc(-c5cccc(-c6nc(-c7ccc(-c8ccncc8)cc7)c7ccccc7n6)c5)c4)n23)cc1
InChIInChI=1S/C46H29N7/c1-2-10-33(11-3-1)45-51-52-46-39-17-5-7-19-41(39)49-44(53(45)46)37-15-9-13-35(29-37)34-12-8-14-36(28-34)43-48-40-18-6-4-16-38(40)42(50-43)32-22-20-30(21-23-32)31-24-26-47-27-25-31/h1-29H
InChIKeyOCSQFZVGABIAAX-UHFFFAOYSA-N
MW679.79 g/mol
LogP10.62
Rot. Bonds6

About 3-phenyl-5-[3-[3-[4-(4-pyridin-4-ylphenyl)quinazolin-2-yl]phenyl]phenyl]-[1,2,4]triazolo[4,3-c]quinazoline

3-phenyl-5-[3-[3-[4-(4-pyridin-4-ylphenyl)quinazolin-2-yl]phenyl]phenyl]-[1,2,4]triazolo[4,3-c]quinazoline (PubChem CID 159956051) has the molecular formula C46H29N7 and a molecular weight of 679.79 g/mol. Its IUPAC name is 3-phenyl-5-[3-[3-[4-(4-pyridin-4-ylphenyl)quinazolin-2-yl]phenyl]phenyl]-[1,2,4]triazolo[4,3-c]quinazoline.

Molecular Properties

Compound Name3-phenyl-5-[3-[3-[4-(4-pyridin-4-ylphenyl)quinazolin-2-yl]phenyl]phenyl]-[1,2,4]triazolo[4,3-c]quinazoline
PubChem CID159956051
Molecular FormulaC46H29N7
Molecular Weight679.79 g/mol
Exact Mass679.25
IUPAC Name3-phenyl-5-[3-[3-[4-(4-pyridin-4-ylphenyl)quinazolin-2-yl]phenyl]phenyl]-[1,2,4]triazolo[4,3-c]quinazoline
SMILESc1ccc(-c2nnc3c4ccccc4nc(-c4cccc(-c5cccc(-c6nc(-c7ccc(-c8ccncc8)cc7)c7ccccc7n6)c5)c4)n23)cc1
InChIInChI=1S/C46H29N7/c1-2-10-33(11-3-1)45-51-52-46-39-17-5-7-19-41(39)49-44(53(45)46)37-15-9-13-35(29-37)34-12-8-14-36(28-34)43-48-40-18-6-4-16-38(40)42(50-43)32-22-20-30(21-23-32)31-24-26-47-27-25-31/h1-29H
InChIKeyOCSQFZVGABIAAX-UHFFFAOYSA-N
XLogP10.62
TPSA81.75 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500679.79
LogP ≤ 510.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-phenyl-5-[3-[3-[4-(4-pyridin-4-ylphenyl)quinazolin-2-yl]phenyl]phenyl]-[1,2,4]triazolo[4,3-c]quinazoline?
The IUPAC name of 3-phenyl-5-[3-[3-[4-(4-pyridin-4-ylphenyl)quinazolin-2-yl]phenyl]phenyl]-[1,2,4]triazolo[4,3-c]quinazoline (CID 159956051) is 3-phenyl-5-[3-[3-[4-(4-pyridin-4-ylphenyl)quinazolin-2-yl]phenyl]phenyl]-[1,2,4]triazolo[4,3-c]quinazoline.
What is the SMILES notation for 3-phenyl-5-[3-[3-[4-(4-pyridin-4-ylphenyl)quinazolin-2-yl]phenyl]phenyl]-[1,2,4]triazolo[4,3-c]quinazoline?
The canonical SMILES for 3-phenyl-5-[3-[3-[4-(4-pyridin-4-ylphenyl)quinazolin-2-yl]phenyl]phenyl]-[1,2,4]triazolo[4,3-c]quinazoline is c1ccc(-c2nnc3c4ccccc4nc(-c4cccc(-c5cccc(-c6nc(-c7ccc(-c8ccncc8)cc7)c7ccccc7n6)c5)c4)n23)cc1.
What is the InChIKey of 3-phenyl-5-[3-[3-[4-(4-pyridin-4-ylphenyl)quinazolin-2-yl]phenyl]phenyl]-[1,2,4]triazolo[4,3-c]quinazoline?
The InChIKey is OCSQFZVGABIAAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H29N7/c1-2-10-33(11-3-1)45-51-52-46-39-17-5-7-19-41(39)49-44(53(45)46)37-15-9-13-35(29-37)34-12-8-14-36(28-34)43-48-40-18-6-4-16-38(40)42(50-43)32-22-20-30(21-23-32)31-24-26-47-27-25-31/h1-29H.
What are the key properties of 3-phenyl-5-[3-[3-[4-(4-pyridin-4-ylphenyl)quinazolin-2-yl]phenyl]phenyl]-[1,2,4]triazolo[4,3-c]quinazoline?
3-phenyl-5-[3-[3-[4-(4-pyridin-4-ylphenyl)quinazolin-2-yl]phenyl]phenyl]-[1,2,4]triazolo[4,3-c]quinazoline has a molecular weight of 679.79 g/mol, XLogP of 10.62, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-phenyl-5-[3-[3-[4-(4-pyridin-4-ylphenyl)quinazolin-2-yl]phenyl]phenyl]-[1,2,4]triazolo[4,3-c]quinazoline is sourced from PubChem (CID 159956051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

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