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

C45H28N4S — CID 126749710

IUPAC7-[3-[3-(3-carbazol-9-ylcarbazol-9-yl)phenyl]phenyl]-[1,3]thiazolo[3,2-a]benzimidazole
SMILESc1cc(-c2cccc(-n3c4ccccc4c4cc(-n5c6ccccc6c6ccccc65)ccc43)c2)cc(-c2ccc3nc4sccn4c3c2)c1
InChIInChI=1S/C45H28N4S/c1-4-16-40-35(13-1)36-14-2-5-17-41(36)49(40)34-20-22-43-38(28-34)37-15-3-6-18-42(37)48(43)33-12-8-11-31(26-33)29-9-7-10-30(25-29)32-19-21-39-44(27-32)47-23-24-50-45(47)46-39/h1-28H
InChIKeyPCYWZVILRUBXMH-UHFFFAOYSA-N
MW656.81 g/mol
LogP12.08
Rot. Bonds4

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

7-[3-[3-(3-carbazol-9-ylcarbazol-9-yl)phenyl]phenyl]-[1,3]thiazolo[3,2-a]benzimidazole (PubChem CID 126749710) has the molecular formula C45H28N4S and a molecular weight of 656.81 g/mol. Its IUPAC name is 7-[3-[3-(3-carbazol-9-ylcarbazol-9-yl)phenyl]phenyl]-[1,3]thiazolo[3,2-a]benzimidazole.

Molecular Properties

Compound Name7-[3-[3-(3-carbazol-9-ylcarbazol-9-yl)phenyl]phenyl]-[1,3]thiazolo[3,2-a]benzimidazole
PubChem CID126749710
Molecular FormulaC45H28N4S
Molecular Weight656.81 g/mol
Exact Mass656.20
IUPAC Name7-[3-[3-(3-carbazol-9-ylcarbazol-9-yl)phenyl]phenyl]-[1,3]thiazolo[3,2-a]benzimidazole
SMILESc1cc(-c2cccc(-n3c4ccccc4c4cc(-n5c6ccccc6c6ccccc65)ccc43)c2)cc(-c2ccc3nc4sccn4c3c2)c1
InChIInChI=1S/C45H28N4S/c1-4-16-40-35(13-1)36-14-2-5-17-41(36)49(40)34-20-22-43-38(28-34)37-15-3-6-18-42(37)48(43)33-12-8-11-31(26-33)29-9-7-10-30(25-29)32-19-21-39-44(27-32)47-23-24-50-45(47)46-39/h1-28H
InChIKeyPCYWZVILRUBXMH-UHFFFAOYSA-N
XLogP12.08
TPSA27.16 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500656.81
LogP ≤ 512.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 7-[3-[3-(3-carbazol-9-ylcarbazol-9-yl)phenyl]phenyl]-[1,3]thiazolo[3,2-a]benzimidazole?
The IUPAC name of 7-[3-[3-(3-carbazol-9-ylcarbazol-9-yl)phenyl]phenyl]-[1,3]thiazolo[3,2-a]benzimidazole (CID 126749710) is 7-[3-[3-(3-carbazol-9-ylcarbazol-9-yl)phenyl]phenyl]-[1,3]thiazolo[3,2-a]benzimidazole.
What is the SMILES notation for 7-[3-[3-(3-carbazol-9-ylcarbazol-9-yl)phenyl]phenyl]-[1,3]thiazolo[3,2-a]benzimidazole?
The canonical SMILES for 7-[3-[3-(3-carbazol-9-ylcarbazol-9-yl)phenyl]phenyl]-[1,3]thiazolo[3,2-a]benzimidazole is c1cc(-c2cccc(-n3c4ccccc4c4cc(-n5c6ccccc6c6ccccc65)ccc43)c2)cc(-c2ccc3nc4sccn4c3c2)c1.
What is the InChIKey of 7-[3-[3-(3-carbazol-9-ylcarbazol-9-yl)phenyl]phenyl]-[1,3]thiazolo[3,2-a]benzimidazole?
The InChIKey is PCYWZVILRUBXMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H28N4S/c1-4-16-40-35(13-1)36-14-2-5-17-41(36)49(40)34-20-22-43-38(28-34)37-15-3-6-18-42(37)48(43)33-12-8-11-31(26-33)29-9-7-10-30(25-29)32-19-21-39-44(27-32)47-23-24-50-45(47)46-39/h1-28H.
What are the key properties of 7-[3-[3-(3-carbazol-9-ylcarbazol-9-yl)phenyl]phenyl]-[1,3]thiazolo[3,2-a]benzimidazole?
7-[3-[3-(3-carbazol-9-ylcarbazol-9-yl)phenyl]phenyl]-[1,3]thiazolo[3,2-a]benzimidazole has a molecular weight of 656.81 g/mol, XLogP of 12.08, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[3-[3-(3-carbazol-9-ylcarbazol-9-yl)phenyl]phenyl]-[1,3]thiazolo[3,2-a]benzimidazole is sourced from PubChem (CID 126749710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).