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

C55H33N3S2 — CID 121425690

IUPAC2-dibenzothiophen-4-yl-4,7-bis(9-phenylcarbazol-3-yl)-1,3-benzothiazole
SMILESc1ccc(-n2c3ccccc3c3cc(-c4ccc(-c5ccc6c(c5)c5ccccc5n6-c5ccccc5)c5sc(-c6cccc7c6sc6ccccc67)nc45)ccc32)cc1
InChIInChI=1S/C55H33N3S2/c1-3-14-36(15-4-1)57-47-23-10-7-18-40(47)45-32-34(26-30-49(45)57)38-28-29-39(35-27-31-50-46(33-35)41-19-8-11-24-48(41)58(50)37-16-5-2-6-17-37)54-52(38)56-55(60-54)44-22-13-21-43-42-20-9-12-25-51(42)59-53(43)44/h1-33H
InChIKeyKHNJWPCITGVDTH-UHFFFAOYSA-N
MW800.02 g/mol
LogP15.86
Rot. Bonds5

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

2-dibenzothiophen-4-yl-4,7-bis(9-phenylcarbazol-3-yl)-1,3-benzothiazole (PubChem CID 121425690) has the molecular formula C55H33N3S2 and a molecular weight of 800.02 g/mol. Its IUPAC name is 2-dibenzothiophen-4-yl-4,7-bis(9-phenylcarbazol-3-yl)-1,3-benzothiazole.

Molecular Properties

Compound Name2-dibenzothiophen-4-yl-4,7-bis(9-phenylcarbazol-3-yl)-1,3-benzothiazole
PubChem CID121425690
Molecular FormulaC55H33N3S2
Molecular Weight800.02 g/mol
Exact Mass799.21
IUPAC Name2-dibenzothiophen-4-yl-4,7-bis(9-phenylcarbazol-3-yl)-1,3-benzothiazole
SMILESc1ccc(-n2c3ccccc3c3cc(-c4ccc(-c5ccc6c(c5)c5ccccc5n6-c5ccccc5)c5sc(-c6cccc7c6sc6ccccc67)nc45)ccc32)cc1
InChIInChI=1S/C55H33N3S2/c1-3-14-36(15-4-1)57-47-23-10-7-18-40(47)45-32-34(26-30-49(45)57)38-28-29-39(35-27-31-50-46(33-35)41-19-8-11-24-48(41)58(50)37-16-5-2-6-17-37)54-52(38)56-55(60-54)44-22-13-21-43-42-20-9-12-25-51(42)59-53(43)44/h1-33H
InChIKeyKHNJWPCITGVDTH-UHFFFAOYSA-N
XLogP15.86
TPSA22.75 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms60
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500800.02
LogP ≤ 515.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-dibenzothiophen-4-yl-4,7-bis(9-phenylcarbazol-3-yl)-1,3-benzothiazole?
The IUPAC name of 2-dibenzothiophen-4-yl-4,7-bis(9-phenylcarbazol-3-yl)-1,3-benzothiazole (CID 121425690) is 2-dibenzothiophen-4-yl-4,7-bis(9-phenylcarbazol-3-yl)-1,3-benzothiazole.
What is the SMILES notation for 2-dibenzothiophen-4-yl-4,7-bis(9-phenylcarbazol-3-yl)-1,3-benzothiazole?
The canonical SMILES for 2-dibenzothiophen-4-yl-4,7-bis(9-phenylcarbazol-3-yl)-1,3-benzothiazole is c1ccc(-n2c3ccccc3c3cc(-c4ccc(-c5ccc6c(c5)c5ccccc5n6-c5ccccc5)c5sc(-c6cccc7c6sc6ccccc67)nc45)ccc32)cc1.
What is the InChIKey of 2-dibenzothiophen-4-yl-4,7-bis(9-phenylcarbazol-3-yl)-1,3-benzothiazole?
The InChIKey is KHNJWPCITGVDTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C55H33N3S2/c1-3-14-36(15-4-1)57-47-23-10-7-18-40(47)45-32-34(26-30-49(45)57)38-28-29-39(35-27-31-50-46(33-35)41-19-8-11-24-48(41)58(50)37-16-5-2-6-17-37)54-52(38)56-55(60-54)44-22-13-21-43-42-20-9-12-25-51(42)59-53(43)44/h1-33H.
What are the key properties of 2-dibenzothiophen-4-yl-4,7-bis(9-phenylcarbazol-3-yl)-1,3-benzothiazole?
2-dibenzothiophen-4-yl-4,7-bis(9-phenylcarbazol-3-yl)-1,3-benzothiazole has a molecular weight of 800.02 g/mol, XLogP of 15.86, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-dibenzothiophen-4-yl-4,7-bis(9-phenylcarbazol-3-yl)-1,3-benzothiazole is sourced from PubChem (CID 121425690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).