2-[6-(1,3-benzothiazol-2-yl)-9-[5-(1,3-benzothiazol-2-yl)-4-phenyl-2-pyridinyl]carbazol-3-yl]-1,3-benzothiazole

C44H25N5S3 — CID 155366247

IUPAC2-[6-(1,3-benzothiazol-2-yl)-9-[5-(1,3-benzothiazol-2-yl)-4-phenyl-2-pyridinyl]carbazol-3-yl]-1,3-benzothiazole
SMILESc1ccc(-c2cc(-n3c4ccc(-c5nc6ccccc6s5)cc4c4cc(-c5nc6ccccc6s5)ccc43)ncc2-c2nc3ccccc3s2)cc1
InChIInChI=1S/C44H25N5S3/c1-2-10-26(11-3-1)29-24-41(45-25-32(29)44-48-35-14-6-9-17-40(35)52-44)49-36-20-18-27(42-46-33-12-4-7-15-38(33)50-42)22-30(36)31-23-28(19-21-37(31)49)43-47-34-13-5-8-16-39(34)51-43/h1-25H
InChIKeyNYWANRQRPXILDA-UHFFFAOYSA-N
MW719.92 g/mol
LogP12.68
Rot. Bonds5

About 2-[6-(1,3-benzothiazol-2-yl)-9-[5-(1,3-benzothiazol-2-yl)-4-phenyl-2-pyridinyl]carbazol-3-yl]-1,3-benzothiazole

2-[6-(1,3-benzothiazol-2-yl)-9-[5-(1,3-benzothiazol-2-yl)-4-phenyl-2-pyridinyl]carbazol-3-yl]-1,3-benzothiazole (PubChem CID 155366247) has the molecular formula C44H25N5S3 and a molecular weight of 719.92 g/mol. Its IUPAC name is 2-[6-(1,3-benzothiazol-2-yl)-9-[5-(1,3-benzothiazol-2-yl)-4-phenyl-2-pyridinyl]carbazol-3-yl]-1,3-benzothiazole.

Molecular Properties

Compound Name2-[6-(1,3-benzothiazol-2-yl)-9-[5-(1,3-benzothiazol-2-yl)-4-phenyl-2-pyridinyl]carbazol-3-yl]-1,3-benzothiazole
PubChem CID155366247
Molecular FormulaC44H25N5S3
Molecular Weight719.92 g/mol
Exact Mass719.13
IUPAC Name2-[6-(1,3-benzothiazol-2-yl)-9-[5-(1,3-benzothiazol-2-yl)-4-phenyl-2-pyridinyl]carbazol-3-yl]-1,3-benzothiazole
SMILESc1ccc(-c2cc(-n3c4ccc(-c5nc6ccccc6s5)cc4c4cc(-c5nc6ccccc6s5)ccc43)ncc2-c2nc3ccccc3s2)cc1
InChIInChI=1S/C44H25N5S3/c1-2-10-26(11-3-1)29-24-41(45-25-32(29)44-48-35-14-6-9-17-40(35)52-44)49-36-20-18-27(42-46-33-12-4-7-15-38(33)50-42)22-30(36)31-23-28(19-21-37(31)49)43-47-34-13-5-8-16-39(34)51-43/h1-25H
InChIKeyNYWANRQRPXILDA-UHFFFAOYSA-N
XLogP12.68
TPSA56.49 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500719.92
LogP ≤ 512.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-[6-(1,3-benzothiazol-2-yl)-9-[5-(1,3-benzothiazol-2-yl)-4-phenyl-2-pyridinyl]carbazol-3-yl]-1,3-benzothiazole?
The IUPAC name of 2-[6-(1,3-benzothiazol-2-yl)-9-[5-(1,3-benzothiazol-2-yl)-4-phenyl-2-pyridinyl]carbazol-3-yl]-1,3-benzothiazole (CID 155366247) is 2-[6-(1,3-benzothiazol-2-yl)-9-[5-(1,3-benzothiazol-2-yl)-4-phenyl-2-pyridinyl]carbazol-3-yl]-1,3-benzothiazole.
What is the SMILES notation for 2-[6-(1,3-benzothiazol-2-yl)-9-[5-(1,3-benzothiazol-2-yl)-4-phenyl-2-pyridinyl]carbazol-3-yl]-1,3-benzothiazole?
The canonical SMILES for 2-[6-(1,3-benzothiazol-2-yl)-9-[5-(1,3-benzothiazol-2-yl)-4-phenyl-2-pyridinyl]carbazol-3-yl]-1,3-benzothiazole is c1ccc(-c2cc(-n3c4ccc(-c5nc6ccccc6s5)cc4c4cc(-c5nc6ccccc6s5)ccc43)ncc2-c2nc3ccccc3s2)cc1.
What is the InChIKey of 2-[6-(1,3-benzothiazol-2-yl)-9-[5-(1,3-benzothiazol-2-yl)-4-phenyl-2-pyridinyl]carbazol-3-yl]-1,3-benzothiazole?
The InChIKey is NYWANRQRPXILDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H25N5S3/c1-2-10-26(11-3-1)29-24-41(45-25-32(29)44-48-35-14-6-9-17-40(35)52-44)49-36-20-18-27(42-46-33-12-4-7-15-38(33)50-42)22-30(36)31-23-28(19-21-37(31)49)43-47-34-13-5-8-16-39(34)51-43/h1-25H.
What are the key properties of 2-[6-(1,3-benzothiazol-2-yl)-9-[5-(1,3-benzothiazol-2-yl)-4-phenyl-2-pyridinyl]carbazol-3-yl]-1,3-benzothiazole?
2-[6-(1,3-benzothiazol-2-yl)-9-[5-(1,3-benzothiazol-2-yl)-4-phenyl-2-pyridinyl]carbazol-3-yl]-1,3-benzothiazole has a molecular weight of 719.92 g/mol, XLogP of 12.68, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-(1,3-benzothiazol-2-yl)-9-[5-(1,3-benzothiazol-2-yl)-4-phenyl-2-pyridinyl]carbazol-3-yl]-1,3-benzothiazole is sourced from PubChem (CID 155366247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).