4,7-di(dibenzothiophen-4-yl)-2-(9-phenylcarbazol-3-yl)-1,3-benzothiazole

C49H28N2S3 — CID 121425694

IUPAC4,7-di(dibenzothiophen-4-yl)-2-(9-phenylcarbazol-3-yl)-1,3-benzothiazole
SMILESc1ccc(-n2c3ccccc3c3cc(-c4nc5c(-c6cccc7c6sc6ccccc67)ccc(-c6cccc7c6sc6ccccc67)c5s4)ccc32)cc1
InChIInChI=1S/C49H28N2S3/c1-2-12-30(13-3-1)51-41-21-7-4-14-31(41)40-28-29(24-27-42(40)51)49-50-45-34(37-19-10-17-35-32-15-5-8-22-43(32)52-46(35)37)25-26-39(48(45)54-49)38-20-11-18-36-33-16-6-9-23-44(33)53-47(36)38/h1-28H
InChIKeySQCNGQCSIQDOTG-UHFFFAOYSA-N
MW740.98 g/mol
LogP15.13
Rot. Bonds4

About 4,7-di(dibenzothiophen-4-yl)-2-(9-phenylcarbazol-3-yl)-1,3-benzothiazole

4,7-di(dibenzothiophen-4-yl)-2-(9-phenylcarbazol-3-yl)-1,3-benzothiazole (PubChem CID 121425694) has the molecular formula C49H28N2S3 and a molecular weight of 740.98 g/mol. Its IUPAC name is 4,7-di(dibenzothiophen-4-yl)-2-(9-phenylcarbazol-3-yl)-1,3-benzothiazole.

Molecular Properties

Compound Name4,7-di(dibenzothiophen-4-yl)-2-(9-phenylcarbazol-3-yl)-1,3-benzothiazole
PubChem CID121425694
Molecular FormulaC49H28N2S3
Molecular Weight740.98 g/mol
Exact Mass740.14
IUPAC Name4,7-di(dibenzothiophen-4-yl)-2-(9-phenylcarbazol-3-yl)-1,3-benzothiazole
SMILESc1ccc(-n2c3ccccc3c3cc(-c4nc5c(-c6cccc7c6sc6ccccc67)ccc(-c6cccc7c6sc6ccccc67)c5s4)ccc32)cc1
InChIInChI=1S/C49H28N2S3/c1-2-12-30(13-3-1)51-41-21-7-4-14-31(41)40-28-29(24-27-42(40)51)49-50-45-34(37-19-10-17-35-32-15-5-8-22-43(32)52-46(35)37)25-26-39(48(45)54-49)38-20-11-18-36-33-16-6-9-23-44(33)53-47(36)38/h1-28H
InChIKeySQCNGQCSIQDOTG-UHFFFAOYSA-N
XLogP15.13
TPSA17.82 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500740.98
LogP ≤ 515.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4,7-di(dibenzothiophen-4-yl)-2-(9-phenylcarbazol-3-yl)-1,3-benzothiazole?
The IUPAC name of 4,7-di(dibenzothiophen-4-yl)-2-(9-phenylcarbazol-3-yl)-1,3-benzothiazole (CID 121425694) is 4,7-di(dibenzothiophen-4-yl)-2-(9-phenylcarbazol-3-yl)-1,3-benzothiazole.
What is the SMILES notation for 4,7-di(dibenzothiophen-4-yl)-2-(9-phenylcarbazol-3-yl)-1,3-benzothiazole?
The canonical SMILES for 4,7-di(dibenzothiophen-4-yl)-2-(9-phenylcarbazol-3-yl)-1,3-benzothiazole is c1ccc(-n2c3ccccc3c3cc(-c4nc5c(-c6cccc7c6sc6ccccc67)ccc(-c6cccc7c6sc6ccccc67)c5s4)ccc32)cc1.
What is the InChIKey of 4,7-di(dibenzothiophen-4-yl)-2-(9-phenylcarbazol-3-yl)-1,3-benzothiazole?
The InChIKey is SQCNGQCSIQDOTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C49H28N2S3/c1-2-12-30(13-3-1)51-41-21-7-4-14-31(41)40-28-29(24-27-42(40)51)49-50-45-34(37-19-10-17-35-32-15-5-8-22-43(32)52-46(35)37)25-26-39(48(45)54-49)38-20-11-18-36-33-16-6-9-23-44(33)53-47(36)38/h1-28H.
What are the key properties of 4,7-di(dibenzothiophen-4-yl)-2-(9-phenylcarbazol-3-yl)-1,3-benzothiazole?
4,7-di(dibenzothiophen-4-yl)-2-(9-phenylcarbazol-3-yl)-1,3-benzothiazole has a molecular weight of 740.98 g/mol, XLogP of 15.13, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4,7-di(dibenzothiophen-4-yl)-2-(9-phenylcarbazol-3-yl)-1,3-benzothiazole is sourced from PubChem (CID 121425694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).