1,3-bis(2,6-dimethylphenyl)-2-[(2Z)-2-(2-methyl-6-phenylpyrazolo[1,5-b][1,2,4]triazol-7-ylidene)ethylidene]imidazo[4,5-b]quinoxaline

C38H32N8 — CID 170417093

IUPAC1,3-bis(2,6-dimethylphenyl)-2-[(2Z)-2-(2-methyl-6-phenylpyrazolo[1,5-b][1,2,4]triazol-7-ylidene)ethylidene]imidazo[4,5-b]quinoxaline
SMILESCc1nc2/c(=C\C=C3N(c4c(C)cccc4C)c4nc5ccccc5nc4N3c3c(C)cccc3C)c(-c3ccccc3)nn2n1
InChIInChI=1S/C38H32N8/c1-23-13-11-14-24(2)34(23)44-32(22-21-29-33(28-17-7-6-8-18-28)43-46-36(29)39-27(5)42-46)45(35-25(3)15-12-16-26(35)4)38-37(44)40-30-19-9-10-20-31(30)41-38/h6-22H,1-5H3/b29-21-
InChIKeyZHQHFSAINYUHEE-ANYBSYGZSA-N
MW600.73 g/mol
LogP7.61
Rot. Bonds4

About 1,3-bis(2,6-dimethylphenyl)-2-[(2Z)-2-(2-methyl-6-phenylpyrazolo[1,5-b][1,2,4]triazol-7-ylidene)ethylidene]imidazo[4,5-b]quinoxaline

1,3-bis(2,6-dimethylphenyl)-2-[(2Z)-2-(2-methyl-6-phenylpyrazolo[1,5-b][1,2,4]triazol-7-ylidene)ethylidene]imidazo[4,5-b]quinoxaline (PubChem CID 170417093) has the molecular formula C38H32N8 and a molecular weight of 600.73 g/mol. Its IUPAC name is 1,3-bis(2,6-dimethylphenyl)-2-[(2Z)-2-(2-methyl-6-phenylpyrazolo[1,5-b][1,2,4]triazol-7-ylidene)ethylidene]imidazo[4,5-b]quinoxaline.

Molecular Properties

Compound Name1,3-bis(2,6-dimethylphenyl)-2-[(2Z)-2-(2-methyl-6-phenylpyrazolo[1,5-b][1,2,4]triazol-7-ylidene)ethylidene]imidazo[4,5-b]quinoxaline
PubChem CID170417093
Molecular FormulaC38H32N8
Molecular Weight600.73 g/mol
Exact Mass600.27
IUPAC Name1,3-bis(2,6-dimethylphenyl)-2-[(2Z)-2-(2-methyl-6-phenylpyrazolo[1,5-b][1,2,4]triazol-7-ylidene)ethylidene]imidazo[4,5-b]quinoxaline
SMILESCc1nc2/c(=C\C=C3N(c4c(C)cccc4C)c4nc5ccccc5nc4N3c3c(C)cccc3C)c(-c3ccccc3)nn2n1
InChIInChI=1S/C38H32N8/c1-23-13-11-14-24(2)34(23)44-32(22-21-29-33(28-17-7-6-8-18-28)43-46-36(29)39-27(5)42-46)45(35-25(3)15-12-16-26(35)4)38-37(44)40-30-19-9-10-20-31(30)41-38/h6-22H,1-5H3/b29-21-
InChIKeyZHQHFSAINYUHEE-ANYBSYGZSA-N
XLogP7.61
TPSA75.34 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500600.73
LogP ≤ 57.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 1,3-bis(2,6-dimethylphenyl)-2-[(2Z)-2-(2-methyl-6-phenylpyrazolo[1,5-b][1,2,4]triazol-7-ylidene)ethylidene]imidazo[4,5-b]quinoxaline?
The IUPAC name of 1,3-bis(2,6-dimethylphenyl)-2-[(2Z)-2-(2-methyl-6-phenylpyrazolo[1,5-b][1,2,4]triazol-7-ylidene)ethylidene]imidazo[4,5-b]quinoxaline (CID 170417093) is 1,3-bis(2,6-dimethylphenyl)-2-[(2Z)-2-(2-methyl-6-phenylpyrazolo[1,5-b][1,2,4]triazol-7-ylidene)ethylidene]imidazo[4,5-b]quinoxaline.
What is the SMILES notation for 1,3-bis(2,6-dimethylphenyl)-2-[(2Z)-2-(2-methyl-6-phenylpyrazolo[1,5-b][1,2,4]triazol-7-ylidene)ethylidene]imidazo[4,5-b]quinoxaline?
The canonical SMILES for 1,3-bis(2,6-dimethylphenyl)-2-[(2Z)-2-(2-methyl-6-phenylpyrazolo[1,5-b][1,2,4]triazol-7-ylidene)ethylidene]imidazo[4,5-b]quinoxaline is Cc1nc2/c(=C\C=C3N(c4c(C)cccc4C)c4nc5ccccc5nc4N3c3c(C)cccc3C)c(-c3ccccc3)nn2n1.
What is the InChIKey of 1,3-bis(2,6-dimethylphenyl)-2-[(2Z)-2-(2-methyl-6-phenylpyrazolo[1,5-b][1,2,4]triazol-7-ylidene)ethylidene]imidazo[4,5-b]quinoxaline?
The InChIKey is ZHQHFSAINYUHEE-ANYBSYGZSA-N. The full InChI is InChI=1S/C38H32N8/c1-23-13-11-14-24(2)34(23)44-32(22-21-29-33(28-17-7-6-8-18-28)43-46-36(29)39-27(5)42-46)45(35-25(3)15-12-16-26(35)4)38-37(44)40-30-19-9-10-20-31(30)41-38/h6-22H,1-5H3/b29-21-.
What are the key properties of 1,3-bis(2,6-dimethylphenyl)-2-[(2Z)-2-(2-methyl-6-phenylpyrazolo[1,5-b][1,2,4]triazol-7-ylidene)ethylidene]imidazo[4,5-b]quinoxaline?
1,3-bis(2,6-dimethylphenyl)-2-[(2Z)-2-(2-methyl-6-phenylpyrazolo[1,5-b][1,2,4]triazol-7-ylidene)ethylidene]imidazo[4,5-b]quinoxaline has a molecular weight of 600.73 g/mol, XLogP of 7.61, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-bis(2,6-dimethylphenyl)-2-[(2Z)-2-(2-methyl-6-phenylpyrazolo[1,5-b][1,2,4]triazol-7-ylidene)ethylidene]imidazo[4,5-b]quinoxaline is sourced from PubChem (CID 170417093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).