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

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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Related Compounds

4-phenyl-2-[3-[3-[4-phenyl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]phenyl]quinazoline
CID 155156227
2-[4-(4-phenylphenyl)phenyl]-4-[3-[3-[4-[4-(4-phenylphenyl)phenyl]quinazolin-2-yl]phenyl]phenyl]quinazoline
CID 146825143
2,6-diphenyl-4-[3-[4-(4-phenylquinazolin-2-yl)phenyl]phenyl]-[1,3,5]triazino[2,1-a]isoindole
CID 169053647
2-(7-phenylnaphthalen-2-yl)-4-[3-[2-(7-phenylnaphthalen-2-yl)quinazolin-4-yl]phenyl]quinazoline
CID 144856190
4-[3-[3-(3,5-diphenylphenyl)phenyl]phenyl]-2-phenylquinazoline
CID 126579137
2-(3,5-diphenylphenyl)-4-phenylquinazoline
CID 155283512
22-[4-[2-(3-phenylphenyl)quinazolin-4-yl]phenyl]-21-azapentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8,10,12,15,17,19,21-undecaene
CID 121475063
4-phenyl-2-[3-[2-[2-[3-(4-phenylquinazolin-2-yl)phenyl]phenyl]phenyl]phenyl]quinazoline
CID 167202663
22-[3-[4-[2-(3-phenylphenyl)quinazolin-4-yl]phenyl]phenyl]-21-azapentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8,10,12,15,17,19,21-undecaene
CID 121475317
4,7-diphenyl-2-[3-(5-phenylpyrimidin-2-yl)-5-(4-pyridin-4-ylphenyl)phenyl]quinazoline
CID 118552088
17-phenyl-21-[3-(4-phenylquinazolin-2-yl)phenyl]-14-azapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2,4,6,8,10,12,15(20),16,18-decaene
CID 164757224
6-[4-[3-(4-phenylquinazolin-2-yl)phenyl]-2-pyridinyl]phenanthridine
CID 176819141

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).