2-(9-pyridin-3-ylcarbazol-1-yl)-5-(9-pyridin-3-ylcarbazol-3-yl)-1,3,4-thiadiazole

C36H22N6S — CID 122593887

IUPAC2-(9-pyridin-3-ylcarbazol-1-yl)-5-(9-pyridin-3-ylcarbazol-3-yl)-1,3,4-thiadiazole
SMILESc1cncc(-n2c3ccccc3c3cc(-c4nnc(-c5cccc6c7ccccc7n(-c7cccnc7)c56)s4)ccc32)c1
InChIInChI=1S/C36H22N6S/c1-4-15-32-26(10-1)28-12-5-13-29(34(28)42(32)25-9-7-19-38-22-25)36-40-39-35(43-36)23-16-17-33-30(20-23)27-11-2-3-14-31(27)41(33)24-8-6-18-37-21-24/h1-22H
InChIKeyJXXRIMRQLOUPQR-UHFFFAOYSA-N
MW570.68 g/mol
LogP8.86
Rot. Bonds4

About 2-(9-pyridin-3-ylcarbazol-1-yl)-5-(9-pyridin-3-ylcarbazol-3-yl)-1,3,4-thiadiazole

2-(9-pyridin-3-ylcarbazol-1-yl)-5-(9-pyridin-3-ylcarbazol-3-yl)-1,3,4-thiadiazole (PubChem CID 122593887) has the molecular formula C36H22N6S and a molecular weight of 570.68 g/mol. Its IUPAC name is 2-(9-pyridin-3-ylcarbazol-1-yl)-5-(9-pyridin-3-ylcarbazol-3-yl)-1,3,4-thiadiazole.

Molecular Properties

Compound Name2-(9-pyridin-3-ylcarbazol-1-yl)-5-(9-pyridin-3-ylcarbazol-3-yl)-1,3,4-thiadiazole
PubChem CID122593887
Molecular FormulaC36H22N6S
Molecular Weight570.68 g/mol
Exact Mass570.16
IUPAC Name2-(9-pyridin-3-ylcarbazol-1-yl)-5-(9-pyridin-3-ylcarbazol-3-yl)-1,3,4-thiadiazole
SMILESc1cncc(-n2c3ccccc3c3cc(-c4nnc(-c5cccc6c7ccccc7n(-c7cccnc7)c56)s4)ccc32)c1
InChIInChI=1S/C36H22N6S/c1-4-15-32-26(10-1)28-12-5-13-29(34(28)42(32)25-9-7-19-38-22-25)36-40-39-35(43-36)23-16-17-33-30(20-23)27-11-2-3-14-31(27)41(33)24-8-6-18-37-21-24/h1-22H
InChIKeyJXXRIMRQLOUPQR-UHFFFAOYSA-N
XLogP8.86
TPSA61.42 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500570.68
LogP ≤ 58.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

9-phenyl-6-(9-phenylcarbazol-1-yl)pyrido[3,4-b]indole
CID 129221469
2-(9-phenylcarbazol-3-yl)-5-[9-(6-pyridin-3-yl-2-pyridinyl)carbazol-3-yl]-1,3,4-thiadiazole
CID 122593968
2-[9-(3-phenylphenyl)carbazol-1-yl]-5-[9-(3-phenylphenyl)carbazol-4-yl]-1,3,4-thiadiazole
CID 122593896
5-(9-phenylcarbazol-1-yl)-2-[9-(6-pyridin-3-yl-2-pyridinyl)carbazol-3-yl]-1,3-thiazole
CID 129063059
5-[3-(4-phenylphenyl)phenyl]-11-pyridin-3-ylindolo[3,2-b]carbazole
CID 140944253
6-(9-methylcarbazol-3-yl)-9-phenyl-1-(9-phenylcarbazol-3-yl)carbazole
CID 126630373
11-(4-phenylphenyl)-12-pyridin-3-ylindolo[2,3-a]carbazole
CID 126731374
3-iodo-9-pyridin-3-ylcarbazole
CID 156633056
3,9-diphenylcarbazole;3-(9-phenylcarbazol-3-yl)-9-(4-pyridin-3-ylphenyl)carbazole
CID 160711176
1-dibenzothiophen-4-yl-9-[4-(9-phenylcarbazol-3-yl)phenyl]carbazole
CID 121323828
9-(3-carbazol-9-ylphenyl)-1-(3,5-dipyridin-3-yltriazol-4-yl)carbazole
CID 121241279
9-(3-phenylphenyl)-6-[9-(3-phenylphenyl)carbazol-3-yl]pyrido[3,4-b]indole
CID 90336623

Frequently Asked Questions

What is the IUPAC name of 2-(9-pyridin-3-ylcarbazol-1-yl)-5-(9-pyridin-3-ylcarbazol-3-yl)-1,3,4-thiadiazole?
The IUPAC name of 2-(9-pyridin-3-ylcarbazol-1-yl)-5-(9-pyridin-3-ylcarbazol-3-yl)-1,3,4-thiadiazole (CID 122593887) is 2-(9-pyridin-3-ylcarbazol-1-yl)-5-(9-pyridin-3-ylcarbazol-3-yl)-1,3,4-thiadiazole.
What is the SMILES notation for 2-(9-pyridin-3-ylcarbazol-1-yl)-5-(9-pyridin-3-ylcarbazol-3-yl)-1,3,4-thiadiazole?
The canonical SMILES for 2-(9-pyridin-3-ylcarbazol-1-yl)-5-(9-pyridin-3-ylcarbazol-3-yl)-1,3,4-thiadiazole is c1cncc(-n2c3ccccc3c3cc(-c4nnc(-c5cccc6c7ccccc7n(-c7cccnc7)c56)s4)ccc32)c1.
What is the InChIKey of 2-(9-pyridin-3-ylcarbazol-1-yl)-5-(9-pyridin-3-ylcarbazol-3-yl)-1,3,4-thiadiazole?
The InChIKey is JXXRIMRQLOUPQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H22N6S/c1-4-15-32-26(10-1)28-12-5-13-29(34(28)42(32)25-9-7-19-38-22-25)36-40-39-35(43-36)23-16-17-33-30(20-23)27-11-2-3-14-31(27)41(33)24-8-6-18-37-21-24/h1-22H.
What are the key properties of 2-(9-pyridin-3-ylcarbazol-1-yl)-5-(9-pyridin-3-ylcarbazol-3-yl)-1,3,4-thiadiazole?
2-(9-pyridin-3-ylcarbazol-1-yl)-5-(9-pyridin-3-ylcarbazol-3-yl)-1,3,4-thiadiazole has a molecular weight of 570.68 g/mol, XLogP of 8.86, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(9-pyridin-3-ylcarbazol-1-yl)-5-(9-pyridin-3-ylcarbazol-3-yl)-1,3,4-thiadiazole is sourced from PubChem (CID 122593887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).