7-(1-carbazol-9-ylethenyl)-4-[(E)-2-carbazol-9-ylethenyl]-1,2,3-benzothiadiazole

C34H22N4S — CID 102077996

IUPAC7-(1-carbazol-9-ylethenyl)-4-[(E)-2-carbazol-9-ylethenyl]-1,2,3-benzothiadiazole
SMILESC=C(c1ccc(/C=C/n2c3ccccc3c3ccccc32)c2nnsc12)n1c2ccccc2c2ccccc21
InChIInChI=1S/C34H22N4S/c1-22(38-31-16-8-4-12-27(31)28-13-5-9-17-32(28)38)24-19-18-23(33-34(24)39-36-35-33)20-21-37-29-14-6-2-10-25(29)26-11-3-7-15-30(26)37/h2-21H,1H2/b21-20+
InChIKeyIBNXFWFDMWYVRK-QZQOTICOSA-N
MW518.65 g/mol
LogP9.05
Rot. Bonds4

About 7-(1-carbazol-9-ylethenyl)-4-[(E)-2-carbazol-9-ylethenyl]-1,2,3-benzothiadiazole

7-(1-carbazol-9-ylethenyl)-4-[(E)-2-carbazol-9-ylethenyl]-1,2,3-benzothiadiazole (PubChem CID 102077996) has the molecular formula C34H22N4S and a molecular weight of 518.65 g/mol. Its IUPAC name is 7-(1-carbazol-9-ylethenyl)-4-[(E)-2-carbazol-9-ylethenyl]-1,2,3-benzothiadiazole.

Molecular Properties

Compound Name7-(1-carbazol-9-ylethenyl)-4-[(E)-2-carbazol-9-ylethenyl]-1,2,3-benzothiadiazole
PubChem CID102077996
Molecular FormulaC34H22N4S
Molecular Weight518.65 g/mol
Exact Mass518.16
IUPAC Name7-(1-carbazol-9-ylethenyl)-4-[(E)-2-carbazol-9-ylethenyl]-1,2,3-benzothiadiazole
SMILESC=C(c1ccc(/C=C/n2c3ccccc3c3ccccc32)c2nnsc12)n1c2ccccc2c2ccccc21
InChIInChI=1S/C34H22N4S/c1-22(38-31-16-8-4-12-27(31)28-13-5-9-17-32(28)38)24-19-18-23(33-34(24)39-36-35-33)20-21-37-29-14-6-2-10-25(29)26-11-3-7-15-30(26)37/h2-21H,1H2/b21-20+
InChIKeyIBNXFWFDMWYVRK-QZQOTICOSA-N
XLogP9.05
TPSA35.64 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500518.65
LogP ≤ 59.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 7-(1-carbazol-9-ylethenyl)-4-[(E)-2-carbazol-9-ylethenyl]-1,2,3-benzothiadiazole?
The IUPAC name of 7-(1-carbazol-9-ylethenyl)-4-[(E)-2-carbazol-9-ylethenyl]-1,2,3-benzothiadiazole (CID 102077996) is 7-(1-carbazol-9-ylethenyl)-4-[(E)-2-carbazol-9-ylethenyl]-1,2,3-benzothiadiazole.
What is the SMILES notation for 7-(1-carbazol-9-ylethenyl)-4-[(E)-2-carbazol-9-ylethenyl]-1,2,3-benzothiadiazole?
The canonical SMILES for 7-(1-carbazol-9-ylethenyl)-4-[(E)-2-carbazol-9-ylethenyl]-1,2,3-benzothiadiazole is C=C(c1ccc(/C=C/n2c3ccccc3c3ccccc32)c2nnsc12)n1c2ccccc2c2ccccc21.
What is the InChIKey of 7-(1-carbazol-9-ylethenyl)-4-[(E)-2-carbazol-9-ylethenyl]-1,2,3-benzothiadiazole?
The InChIKey is IBNXFWFDMWYVRK-QZQOTICOSA-N. The full InChI is InChI=1S/C34H22N4S/c1-22(38-31-16-8-4-12-27(31)28-13-5-9-17-32(28)38)24-19-18-23(33-34(24)39-36-35-33)20-21-37-29-14-6-2-10-25(29)26-11-3-7-15-30(26)37/h2-21H,1H2/b21-20+.
What are the key properties of 7-(1-carbazol-9-ylethenyl)-4-[(E)-2-carbazol-9-ylethenyl]-1,2,3-benzothiadiazole?
7-(1-carbazol-9-ylethenyl)-4-[(E)-2-carbazol-9-ylethenyl]-1,2,3-benzothiadiazole has a molecular weight of 518.65 g/mol, XLogP of 9.05, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(1-carbazol-9-ylethenyl)-4-[(E)-2-carbazol-9-ylethenyl]-1,2,3-benzothiadiazole is sourced from PubChem (CID 102077996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).