2-[1-[5-[9-(1,3-benzoxazol-2-yl)carbazol-1-yl]-3,4-dimethylthiophen-2-yl]carbazol-9-yl]-1,3-benzoxazole

C44H28N4O2S — CID 135252083

IUPAC2-[1-[5-[9-(1,3-benzoxazol-2-yl)carbazol-1-yl]-3,4-dimethylthiophen-2-yl]carbazol-9-yl]-1,3-benzoxazole
SMILESCc1c(-c2cccc3c4ccccc4n(-c4nc5ccccc5o4)c23)sc(-c2cccc3c4ccccc4n(-c4nc5ccccc5o4)c23)c1C
InChIInChI=1S/C44H28N4O2S/c1-25-26(2)42(32-18-12-16-30-28-14-4-8-22-36(28)48(40(30)32)44-46-34-20-6-10-24-38(34)50-44)51-41(25)31-17-11-15-29-27-13-3-7-21-35(27)47(39(29)31)43-45-33-19-5-9-23-37(33)49-43/h3-24H,1-2H3
InChIKeyMKWVBYDMZXLXJI-UHFFFAOYSA-N
MW676.80 g/mol
LogP12.18
Rot. Bonds4

About 2-[1-[5-[9-(1,3-benzoxazol-2-yl)carbazol-1-yl]-3,4-dimethylthiophen-2-yl]carbazol-9-yl]-1,3-benzoxazole

2-[1-[5-[9-(1,3-benzoxazol-2-yl)carbazol-1-yl]-3,4-dimethylthiophen-2-yl]carbazol-9-yl]-1,3-benzoxazole (PubChem CID 135252083) has the molecular formula C44H28N4O2S and a molecular weight of 676.80 g/mol. Its IUPAC name is 2-[1-[5-[9-(1,3-benzoxazol-2-yl)carbazol-1-yl]-3,4-dimethylthiophen-2-yl]carbazol-9-yl]-1,3-benzoxazole.

Molecular Properties

Compound Name2-[1-[5-[9-(1,3-benzoxazol-2-yl)carbazol-1-yl]-3,4-dimethylthiophen-2-yl]carbazol-9-yl]-1,3-benzoxazole
PubChem CID135252083
Molecular FormulaC44H28N4O2S
Molecular Weight676.80 g/mol
Exact Mass676.19
IUPAC Name2-[1-[5-[9-(1,3-benzoxazol-2-yl)carbazol-1-yl]-3,4-dimethylthiophen-2-yl]carbazol-9-yl]-1,3-benzoxazole
SMILESCc1c(-c2cccc3c4ccccc4n(-c4nc5ccccc5o4)c23)sc(-c2cccc3c4ccccc4n(-c4nc5ccccc5o4)c23)c1C
InChIInChI=1S/C44H28N4O2S/c1-25-26(2)42(32-18-12-16-30-28-14-4-8-22-36(28)48(40(30)32)44-46-34-20-6-10-24-38(34)50-44)51-41(25)31-17-11-15-29-27-13-3-7-21-35(27)47(39(29)31)43-45-33-19-5-9-23-37(33)49-43/h3-24H,1-2H3
InChIKeyMKWVBYDMZXLXJI-UHFFFAOYSA-N
XLogP12.18
TPSA61.92 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500676.80
LogP ≤ 512.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[1-[5-[9-(1,3-benzoxazol-2-yl)carbazol-1-yl]-3,4-dimethylthiophen-2-yl]carbazol-9-yl]-1,3-benzoxazole?
The IUPAC name of 2-[1-[5-[9-(1,3-benzoxazol-2-yl)carbazol-1-yl]-3,4-dimethylthiophen-2-yl]carbazol-9-yl]-1,3-benzoxazole (CID 135252083) is 2-[1-[5-[9-(1,3-benzoxazol-2-yl)carbazol-1-yl]-3,4-dimethylthiophen-2-yl]carbazol-9-yl]-1,3-benzoxazole.
What is the SMILES notation for 2-[1-[5-[9-(1,3-benzoxazol-2-yl)carbazol-1-yl]-3,4-dimethylthiophen-2-yl]carbazol-9-yl]-1,3-benzoxazole?
The canonical SMILES for 2-[1-[5-[9-(1,3-benzoxazol-2-yl)carbazol-1-yl]-3,4-dimethylthiophen-2-yl]carbazol-9-yl]-1,3-benzoxazole is Cc1c(-c2cccc3c4ccccc4n(-c4nc5ccccc5o4)c23)sc(-c2cccc3c4ccccc4n(-c4nc5ccccc5o4)c23)c1C.
What is the InChIKey of 2-[1-[5-[9-(1,3-benzoxazol-2-yl)carbazol-1-yl]-3,4-dimethylthiophen-2-yl]carbazol-9-yl]-1,3-benzoxazole?
The InChIKey is MKWVBYDMZXLXJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H28N4O2S/c1-25-26(2)42(32-18-12-16-30-28-14-4-8-22-36(28)48(40(30)32)44-46-34-20-6-10-24-38(34)50-44)51-41(25)31-17-11-15-29-27-13-3-7-21-35(27)47(39(29)31)43-45-33-19-5-9-23-37(33)49-43/h3-24H,1-2H3.
What are the key properties of 2-[1-[5-[9-(1,3-benzoxazol-2-yl)carbazol-1-yl]-3,4-dimethylthiophen-2-yl]carbazol-9-yl]-1,3-benzoxazole?
2-[1-[5-[9-(1,3-benzoxazol-2-yl)carbazol-1-yl]-3,4-dimethylthiophen-2-yl]carbazol-9-yl]-1,3-benzoxazole has a molecular weight of 676.80 g/mol, XLogP of 12.18, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[5-[9-(1,3-benzoxazol-2-yl)carbazol-1-yl]-3,4-dimethylthiophen-2-yl]carbazol-9-yl]-1,3-benzoxazole is sourced from PubChem (CID 135252083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).