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

C68H40N6OS — CID 139533390

IUPAC2-[4-(1,3-benzothiazol-2-yl)-2,3,5,6-tetra(carbazol-9-yl)phenyl]-1,3-benzoxazole
SMILESc1ccc2oc(-c3c(-n4c5ccccc5c5ccccc54)c(-n4c5ccccc5c5ccccc54)c(-c4nc5ccccc5s4)c(-n4c5ccccc5c5ccccc54)c3-n3c4ccccc4c4ccccc43)nc2c1
InChIInChI=1S/C68H40N6OS/c1-11-31-51-41(21-1)42-22-2-12-32-52(42)71(51)63-61(67-69-49-29-9-19-39-59(49)75-67)64(72-53-33-13-3-23-43(53)44-24-4-14-34-54(44)72)66(74-57-37-17-7-27-47(57)48-28-8-18-38-58(48)74)62(68-70-50-30-10-20-40-60(50)76-68)65(63)73-55-35-15-5-25-45(55)46-26-6-16-36-56(46)73/h1-40H
InChIKeyJQXRKWLNSLXWQD-UHFFFAOYSA-N
MW989.18 g/mol
LogP18.16
Rot. Bonds6

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

2-[4-(1,3-benzothiazol-2-yl)-2,3,5,6-tetra(carbazol-9-yl)phenyl]-1,3-benzoxazole (PubChem CID 139533390) has the molecular formula C68H40N6OS and a molecular weight of 989.18 g/mol. Its IUPAC name is 2-[4-(1,3-benzothiazol-2-yl)-2,3,5,6-tetra(carbazol-9-yl)phenyl]-1,3-benzoxazole.

Molecular Properties

Compound Name2-[4-(1,3-benzothiazol-2-yl)-2,3,5,6-tetra(carbazol-9-yl)phenyl]-1,3-benzoxazole
PubChem CID139533390
Molecular FormulaC68H40N6OS
Molecular Weight989.18 g/mol
Exact Mass988.30
IUPAC Name2-[4-(1,3-benzothiazol-2-yl)-2,3,5,6-tetra(carbazol-9-yl)phenyl]-1,3-benzoxazole
SMILESc1ccc2oc(-c3c(-n4c5ccccc5c5ccccc54)c(-n4c5ccccc5c5ccccc54)c(-c4nc5ccccc5s4)c(-n4c5ccccc5c5ccccc54)c3-n3c4ccccc4c4ccccc43)nc2c1
InChIInChI=1S/C68H40N6OS/c1-11-31-51-41(21-1)42-22-2-12-32-52(42)71(51)63-61(67-69-49-29-9-19-39-59(49)75-67)64(72-53-33-13-3-23-43(53)44-24-4-14-34-54(44)72)66(74-57-37-17-7-27-47(57)48-28-8-18-38-58(48)74)62(68-70-50-30-10-20-40-60(50)76-68)65(63)73-55-35-15-5-25-45(55)46-26-6-16-36-56(46)73/h1-40H
InChIKeyJQXRKWLNSLXWQD-UHFFFAOYSA-N
XLogP18.16
TPSA58.64 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms76
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500989.18
LogP ≤ 518.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze 2-[4-(1,3-benzothiazol-2-yl)-2,3,5,6-tetra(carbazol-9-yl)phenyl]-1,3-benzoxazole 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-(1,3-benzothiazol-2-yl)-2,3,5,6-tetra(carbazol-9-yl)phenyl]-1,3-benzoxazole?
The IUPAC name of 2-[4-(1,3-benzothiazol-2-yl)-2,3,5,6-tetra(carbazol-9-yl)phenyl]-1,3-benzoxazole (CID 139533390) is 2-[4-(1,3-benzothiazol-2-yl)-2,3,5,6-tetra(carbazol-9-yl)phenyl]-1,3-benzoxazole.
What is the SMILES notation for 2-[4-(1,3-benzothiazol-2-yl)-2,3,5,6-tetra(carbazol-9-yl)phenyl]-1,3-benzoxazole?
The canonical SMILES for 2-[4-(1,3-benzothiazol-2-yl)-2,3,5,6-tetra(carbazol-9-yl)phenyl]-1,3-benzoxazole is c1ccc2oc(-c3c(-n4c5ccccc5c5ccccc54)c(-n4c5ccccc5c5ccccc54)c(-c4nc5ccccc5s4)c(-n4c5ccccc5c5ccccc54)c3-n3c4ccccc4c4ccccc43)nc2c1.
What is the InChIKey of 2-[4-(1,3-benzothiazol-2-yl)-2,3,5,6-tetra(carbazol-9-yl)phenyl]-1,3-benzoxazole?
The InChIKey is JQXRKWLNSLXWQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C68H40N6OS/c1-11-31-51-41(21-1)42-22-2-12-32-52(42)71(51)63-61(67-69-49-29-9-19-39-59(49)75-67)64(72-53-33-13-3-23-43(53)44-24-4-14-34-54(44)72)66(74-57-37-17-7-27-47(57)48-28-8-18-38-58(48)74)62(68-70-50-30-10-20-40-60(50)76-68)65(63)73-55-35-15-5-25-45(55)46-26-6-16-36-56(46)73/h1-40H.
What are the key properties of 2-[4-(1,3-benzothiazol-2-yl)-2,3,5,6-tetra(carbazol-9-yl)phenyl]-1,3-benzoxazole?
2-[4-(1,3-benzothiazol-2-yl)-2,3,5,6-tetra(carbazol-9-yl)phenyl]-1,3-benzoxazole has a molecular weight of 989.18 g/mol, XLogP of 18.16, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(1,3-benzothiazol-2-yl)-2,3,5,6-tetra(carbazol-9-yl)phenyl]-1,3-benzoxazole is sourced from PubChem (CID 139533390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).