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

C61H38N4S — CID 121425688

IUPAC2,4,7-tris(9-phenylcarbazol-3-yl)-1,3-benzothiazole
SMILESc1ccc(-n2c3ccccc3c3cc(-c4nc5c(-c6ccc7c(c6)c6ccccc6n7-c6ccccc6)ccc(-c6ccc7c(c6)c6ccccc6n7-c6ccccc6)c5s4)ccc32)cc1
InChIInChI=1S/C61H38N4S/c1-4-16-42(17-5-1)63-53-25-13-10-22-47(53)50-36-39(28-33-56(50)63)45-31-32-46(40-29-34-57-51(37-40)48-23-11-14-26-54(48)64(57)43-18-6-2-7-19-43)60-59(45)62-61(66-60)41-30-35-58-52(38-41)49-24-12-15-27-55(49)65(58)44-20-8-3-9-21-44/h1-38H
InChIKeyMPCXASSDTNNDSZ-UHFFFAOYSA-N
MW859.07 g/mol
LogP16.59
Rot. Bonds6

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

2,4,7-tris(9-phenylcarbazol-3-yl)-1,3-benzothiazole (PubChem CID 121425688) has the molecular formula C61H38N4S and a molecular weight of 859.07 g/mol. Its IUPAC name is 2,4,7-tris(9-phenylcarbazol-3-yl)-1,3-benzothiazole.

Molecular Properties

Compound Name2,4,7-tris(9-phenylcarbazol-3-yl)-1,3-benzothiazole
PubChem CID121425688
Molecular FormulaC61H38N4S
Molecular Weight859.07 g/mol
Exact Mass858.28
IUPAC Name2,4,7-tris(9-phenylcarbazol-3-yl)-1,3-benzothiazole
SMILESc1ccc(-n2c3ccccc3c3cc(-c4nc5c(-c6ccc7c(c6)c6ccccc6n7-c6ccccc6)ccc(-c6ccc7c(c6)c6ccccc6n7-c6ccccc6)c5s4)ccc32)cc1
InChIInChI=1S/C61H38N4S/c1-4-16-42(17-5-1)63-53-25-13-10-22-47(53)50-36-39(28-33-56(50)63)45-31-32-46(40-29-34-57-51(37-40)48-23-11-14-26-54(48)64(57)43-18-6-2-7-19-43)60-59(45)62-61(66-60)41-30-35-58-52(38-41)49-24-12-15-27-55(49)65(58)44-20-8-3-9-21-44/h1-38H
InChIKeyMPCXASSDTNNDSZ-UHFFFAOYSA-N
XLogP16.59
TPSA27.68 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms66
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500859.07
LogP ≤ 516.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 2,4,7-tris(9-phenylcarbazol-3-yl)-1,3-benzothiazole with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2,4,7-tris(9-phenylcarbazol-3-yl)-1,3-benzothiazole?
The IUPAC name of 2,4,7-tris(9-phenylcarbazol-3-yl)-1,3-benzothiazole (CID 121425688) is 2,4,7-tris(9-phenylcarbazol-3-yl)-1,3-benzothiazole.
What is the SMILES notation for 2,4,7-tris(9-phenylcarbazol-3-yl)-1,3-benzothiazole?
The canonical SMILES for 2,4,7-tris(9-phenylcarbazol-3-yl)-1,3-benzothiazole is c1ccc(-n2c3ccccc3c3cc(-c4nc5c(-c6ccc7c(c6)c6ccccc6n7-c6ccccc6)ccc(-c6ccc7c(c6)c6ccccc6n7-c6ccccc6)c5s4)ccc32)cc1.
What is the InChIKey of 2,4,7-tris(9-phenylcarbazol-3-yl)-1,3-benzothiazole?
The InChIKey is MPCXASSDTNNDSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C61H38N4S/c1-4-16-42(17-5-1)63-53-25-13-10-22-47(53)50-36-39(28-33-56(50)63)45-31-32-46(40-29-34-57-51(37-40)48-23-11-14-26-54(48)64(57)43-18-6-2-7-19-43)60-59(45)62-61(66-60)41-30-35-58-52(38-41)49-24-12-15-27-55(49)65(58)44-20-8-3-9-21-44/h1-38H.
What are the key properties of 2,4,7-tris(9-phenylcarbazol-3-yl)-1,3-benzothiazole?
2,4,7-tris(9-phenylcarbazol-3-yl)-1,3-benzothiazole has a molecular weight of 859.07 g/mol, XLogP of 16.59, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4,7-tris(9-phenylcarbazol-3-yl)-1,3-benzothiazole is sourced from PubChem (CID 121425688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).