7-[3-[6-(3-carbazol-9-ylcarbazol-9-yl)-2-pyridinyl]phenyl]-[1,3]thiazolo[3,2-a]benzimidazole

C44H27N5S — CID 126749709

IUPAC7-[3-[6-(3-carbazol-9-ylcarbazol-9-yl)-2-pyridinyl]phenyl]-[1,3]thiazolo[3,2-a]benzimidazole
SMILESc1cc(-c2ccc3nc4sccn4c3c2)cc(-c2cccc(-n3c4ccccc4c4cc(-n5c6ccccc6c6ccccc65)ccc43)n2)c1
InChIInChI=1S/C44H27N5S/c1-4-15-38-32(11-1)33-12-2-5-16-39(33)48(38)31-20-22-41-35(27-31)34-13-3-6-17-40(34)49(41)43-18-8-14-36(45-43)30-10-7-9-28(25-30)29-19-21-37-42(26-29)47-23-24-50-44(47)46-37/h1-27H
InChIKeyISXQKQQXCAQTIO-UHFFFAOYSA-N
MW657.80 g/mol
LogP11.47
Rot. Bonds4

About 7-[3-[6-(3-carbazol-9-ylcarbazol-9-yl)-2-pyridinyl]phenyl]-[1,3]thiazolo[3,2-a]benzimidazole

7-[3-[6-(3-carbazol-9-ylcarbazol-9-yl)-2-pyridinyl]phenyl]-[1,3]thiazolo[3,2-a]benzimidazole (PubChem CID 126749709) has the molecular formula C44H27N5S and a molecular weight of 657.80 g/mol. Its IUPAC name is 7-[3-[6-(3-carbazol-9-ylcarbazol-9-yl)-2-pyridinyl]phenyl]-[1,3]thiazolo[3,2-a]benzimidazole.

Molecular Properties

Compound Name7-[3-[6-(3-carbazol-9-ylcarbazol-9-yl)-2-pyridinyl]phenyl]-[1,3]thiazolo[3,2-a]benzimidazole
PubChem CID126749709
Molecular FormulaC44H27N5S
Molecular Weight657.80 g/mol
Exact Mass657.20
IUPAC Name7-[3-[6-(3-carbazol-9-ylcarbazol-9-yl)-2-pyridinyl]phenyl]-[1,3]thiazolo[3,2-a]benzimidazole
SMILESc1cc(-c2ccc3nc4sccn4c3c2)cc(-c2cccc(-n3c4ccccc4c4cc(-n5c6ccccc6c6ccccc65)ccc43)n2)c1
InChIInChI=1S/C44H27N5S/c1-4-15-38-32(11-1)33-12-2-5-16-39(33)48(38)31-20-22-41-35(27-31)34-13-3-6-17-40(34)49(41)43-18-8-14-36(45-43)30-10-7-9-28(25-30)29-19-21-37-42(26-29)47-23-24-50-44(47)46-37/h1-27H
InChIKeyISXQKQQXCAQTIO-UHFFFAOYSA-N
XLogP11.47
TPSA40.05 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500657.80
LogP ≤ 511.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 7-[3-[6-(3-carbazol-9-ylcarbazol-9-yl)-2-pyridinyl]phenyl]-[1,3]thiazolo[3,2-a]benzimidazole?
The IUPAC name of 7-[3-[6-(3-carbazol-9-ylcarbazol-9-yl)-2-pyridinyl]phenyl]-[1,3]thiazolo[3,2-a]benzimidazole (CID 126749709) is 7-[3-[6-(3-carbazol-9-ylcarbazol-9-yl)-2-pyridinyl]phenyl]-[1,3]thiazolo[3,2-a]benzimidazole.
What is the SMILES notation for 7-[3-[6-(3-carbazol-9-ylcarbazol-9-yl)-2-pyridinyl]phenyl]-[1,3]thiazolo[3,2-a]benzimidazole?
The canonical SMILES for 7-[3-[6-(3-carbazol-9-ylcarbazol-9-yl)-2-pyridinyl]phenyl]-[1,3]thiazolo[3,2-a]benzimidazole is c1cc(-c2ccc3nc4sccn4c3c2)cc(-c2cccc(-n3c4ccccc4c4cc(-n5c6ccccc6c6ccccc65)ccc43)n2)c1.
What is the InChIKey of 7-[3-[6-(3-carbazol-9-ylcarbazol-9-yl)-2-pyridinyl]phenyl]-[1,3]thiazolo[3,2-a]benzimidazole?
The InChIKey is ISXQKQQXCAQTIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H27N5S/c1-4-15-38-32(11-1)33-12-2-5-16-39(33)48(38)31-20-22-41-35(27-31)34-13-3-6-17-40(34)49(41)43-18-8-14-36(45-43)30-10-7-9-28(25-30)29-19-21-37-42(26-29)47-23-24-50-44(47)46-37/h1-27H.
What are the key properties of 7-[3-[6-(3-carbazol-9-ylcarbazol-9-yl)-2-pyridinyl]phenyl]-[1,3]thiazolo[3,2-a]benzimidazole?
7-[3-[6-(3-carbazol-9-ylcarbazol-9-yl)-2-pyridinyl]phenyl]-[1,3]thiazolo[3,2-a]benzimidazole has a molecular weight of 657.80 g/mol, XLogP of 11.47, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[3-[6-(3-carbazol-9-ylcarbazol-9-yl)-2-pyridinyl]phenyl]-[1,3]thiazolo[3,2-a]benzimidazole is sourced from PubChem (CID 126749709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).