7-[5-[7-(2-methylbutan-2-yl)-9-propan-2-ylcarbazol-2-yl]thiophen-2-yl]-4-[5-(2-methylbutan-2-yl)thiophen-2-yl]-2,1,3-benzothiadiazole

C39H41N3S3 — CID 131972390

IUPAC7-[5-[7-(2-methylbutan-2-yl)-9-propan-2-ylcarbazol-2-yl]thiophen-2-yl]-4-[5-(2-methylbutan-2-yl)thiophen-2-yl]-2,1,3-benzothiadiazole
SMILESCCC(C)(C)c1ccc2c3ccc(-c4ccc(-c5ccc(-c6ccc(C(C)(C)CC)s6)c6nsnc56)s4)cc3n(C(C)C)c2c1
InChIInChI=1S/C39H41N3S3/c1-9-38(5,6)25-12-14-27-26-13-11-24(21-30(26)42(23(3)4)31(27)22-25)32-17-18-33(43-32)28-15-16-29(37-36(28)40-45-41-37)34-19-20-35(44-34)39(7,8)10-2/h11-23H,9-10H2,1-8H3
InChIKeyMPUTYSWTVNHEQU-UHFFFAOYSA-N
MW647.98 g/mol
LogP12.88
Rot. Bonds8

About 7-[5-[7-(2-methylbutan-2-yl)-9-propan-2-ylcarbazol-2-yl]thiophen-2-yl]-4-[5-(2-methylbutan-2-yl)thiophen-2-yl]-2,1,3-benzothiadiazole

7-[5-[7-(2-methylbutan-2-yl)-9-propan-2-ylcarbazol-2-yl]thiophen-2-yl]-4-[5-(2-methylbutan-2-yl)thiophen-2-yl]-2,1,3-benzothiadiazole (PubChem CID 131972390) has the molecular formula C39H41N3S3 and a molecular weight of 647.98 g/mol. Its IUPAC name is 7-[5-[7-(2-methylbutan-2-yl)-9-propan-2-ylcarbazol-2-yl]thiophen-2-yl]-4-[5-(2-methylbutan-2-yl)thiophen-2-yl]-2,1,3-benzothiadiazole.

Molecular Properties

Compound Name7-[5-[7-(2-methylbutan-2-yl)-9-propan-2-ylcarbazol-2-yl]thiophen-2-yl]-4-[5-(2-methylbutan-2-yl)thiophen-2-yl]-2,1,3-benzothiadiazole
PubChem CID131972390
Molecular FormulaC39H41N3S3
Molecular Weight647.98 g/mol
Exact Mass647.25
IUPAC Name7-[5-[7-(2-methylbutan-2-yl)-9-propan-2-ylcarbazol-2-yl]thiophen-2-yl]-4-[5-(2-methylbutan-2-yl)thiophen-2-yl]-2,1,3-benzothiadiazole
SMILESCCC(C)(C)c1ccc2c3ccc(-c4ccc(-c5ccc(-c6ccc(C(C)(C)CC)s6)c6nsnc56)s4)cc3n(C(C)C)c2c1
InChIInChI=1S/C39H41N3S3/c1-9-38(5,6)25-12-14-27-26-13-11-24(21-30(26)42(23(3)4)31(27)22-25)32-17-18-33(43-32)28-15-16-29(37-36(28)40-45-41-37)34-19-20-35(44-34)39(7,8)10-2/h11-23H,9-10H2,1-8H3
InChIKeyMPUTYSWTVNHEQU-UHFFFAOYSA-N
XLogP12.88
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500647.98
LogP ≤ 512.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 7-[5-[7-(2-methylbutan-2-yl)-9-propan-2-ylcarbazol-2-yl]thiophen-2-yl]-4-[5-(2-methylbutan-2-yl)thiophen-2-yl]-2,1,3-benzothiadiazole with MolForge

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Frequently Asked Questions

What is the IUPAC name of 7-[5-[7-(2-methylbutan-2-yl)-9-propan-2-ylcarbazol-2-yl]thiophen-2-yl]-4-[5-(2-methylbutan-2-yl)thiophen-2-yl]-2,1,3-benzothiadiazole?
The IUPAC name of 7-[5-[7-(2-methylbutan-2-yl)-9-propan-2-ylcarbazol-2-yl]thiophen-2-yl]-4-[5-(2-methylbutan-2-yl)thiophen-2-yl]-2,1,3-benzothiadiazole (CID 131972390) is 7-[5-[7-(2-methylbutan-2-yl)-9-propan-2-ylcarbazol-2-yl]thiophen-2-yl]-4-[5-(2-methylbutan-2-yl)thiophen-2-yl]-2,1,3-benzothiadiazole.
What is the SMILES notation for 7-[5-[7-(2-methylbutan-2-yl)-9-propan-2-ylcarbazol-2-yl]thiophen-2-yl]-4-[5-(2-methylbutan-2-yl)thiophen-2-yl]-2,1,3-benzothiadiazole?
The canonical SMILES for 7-[5-[7-(2-methylbutan-2-yl)-9-propan-2-ylcarbazol-2-yl]thiophen-2-yl]-4-[5-(2-methylbutan-2-yl)thiophen-2-yl]-2,1,3-benzothiadiazole is CCC(C)(C)c1ccc2c3ccc(-c4ccc(-c5ccc(-c6ccc(C(C)(C)CC)s6)c6nsnc56)s4)cc3n(C(C)C)c2c1.
What is the InChIKey of 7-[5-[7-(2-methylbutan-2-yl)-9-propan-2-ylcarbazol-2-yl]thiophen-2-yl]-4-[5-(2-methylbutan-2-yl)thiophen-2-yl]-2,1,3-benzothiadiazole?
The InChIKey is MPUTYSWTVNHEQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H41N3S3/c1-9-38(5,6)25-12-14-27-26-13-11-24(21-30(26)42(23(3)4)31(27)22-25)32-17-18-33(43-32)28-15-16-29(37-36(28)40-45-41-37)34-19-20-35(44-34)39(7,8)10-2/h11-23H,9-10H2,1-8H3.
What are the key properties of 7-[5-[7-(2-methylbutan-2-yl)-9-propan-2-ylcarbazol-2-yl]thiophen-2-yl]-4-[5-(2-methylbutan-2-yl)thiophen-2-yl]-2,1,3-benzothiadiazole?
7-[5-[7-(2-methylbutan-2-yl)-9-propan-2-ylcarbazol-2-yl]thiophen-2-yl]-4-[5-(2-methylbutan-2-yl)thiophen-2-yl]-2,1,3-benzothiadiazole has a molecular weight of 647.98 g/mol, XLogP of 12.88, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[5-[7-(2-methylbutan-2-yl)-9-propan-2-ylcarbazol-2-yl]thiophen-2-yl]-4-[5-(2-methylbutan-2-yl)thiophen-2-yl]-2,1,3-benzothiadiazole is sourced from PubChem (CID 131972390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).