6-(1,3-benzothiazol-2-yl)-9-hexylcarbazole-3-carbaldehyde

C26H24N2OS — CID 175666510

IUPAC6-(1,3-benzothiazol-2-yl)-9-hexylcarbazole-3-carbaldehyde
SMILESCCCCCCn1c2ccc(C=O)cc2c2cc(-c3nc4ccccc4s3)ccc21
InChIInChI=1S/C26H24N2OS/c1-2-3-4-7-14-28-23-12-10-18(17-29)15-20(23)21-16-19(11-13-24(21)28)26-27-22-8-5-6-9-25(22)30-26/h5-6,8-13,15-17H,2-4,7,14H2,1H3
InChIKeyCEXMHYSPYZOJFH-UHFFFAOYSA-N
MW412.56 g/mol
LogP7.46
Rot. Bonds7

About 6-(1,3-benzothiazol-2-yl)-9-hexylcarbazole-3-carbaldehyde

6-(1,3-benzothiazol-2-yl)-9-hexylcarbazole-3-carbaldehyde (PubChem CID 175666510) has the molecular formula C26H24N2OS and a molecular weight of 412.56 g/mol. Its IUPAC name is 6-(1,3-benzothiazol-2-yl)-9-hexylcarbazole-3-carbaldehyde.

Molecular Properties

Compound Name6-(1,3-benzothiazol-2-yl)-9-hexylcarbazole-3-carbaldehyde
PubChem CID175666510
Molecular FormulaC26H24N2OS
Molecular Weight412.56 g/mol
Exact Mass412.16
IUPAC Name6-(1,3-benzothiazol-2-yl)-9-hexylcarbazole-3-carbaldehyde
SMILESCCCCCCn1c2ccc(C=O)cc2c2cc(-c3nc4ccccc4s3)ccc21
InChIInChI=1S/C26H24N2OS/c1-2-3-4-7-14-28-23-12-10-18(17-29)15-20(23)21-16-19(11-13-24(21)28)26-27-22-8-5-6-9-25(22)30-26/h5-6,8-13,15-17H,2-4,7,14H2,1H3
InChIKeyCEXMHYSPYZOJFH-UHFFFAOYSA-N
XLogP7.46
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500412.56
LogP ≤ 57.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

6-(1,3-benzothiazol-2-yl)-9-ethylcarbazole-3-carbaldehyde
CID 141259148
9-dodecylcarbazole-3,6-dicarbaldehyde
CID 22559825
5-[6-(5-formylthiophen-2-yl)-9-octylcarbazol-3-yl]thiophene-2-carbaldehyde
CID 141456371
9-octylcarbazole-2-carbaldehyde
CID 71623415
9-ethyl-6-[2-(9-heptylcarbazol-3-yl)ethenyl]carbazole-3-carbaldehyde
CID 172869489
4-[14,23-bis(4-formylphenyl)-18,27-dihexyl-9-methyl-9,18,27-triazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-1(20),2(10),3(8),4,6,11(19),12(17),13,15,21(26),22,24-dodecaen-5-yl]benzaldehyde
CID 143088809
9-octyl-3-[5-[5-[5-(9-octylcarbazol-3-yl)thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]carbazole
CID 134391330
5-[9-hexyl-6-[4-(N-phenylanilino)phenyl]carbazol-3-yl]thiophene-2-carbaldehyde
CID 102491581
butyl (E)-3-[4-(1,3-benzothiazol-2-yl)phenyl]prop-2-enoate
CID 102454644
5-[4,5-bis(9-hexylcarbazol-3-yl)thiophen-2-yl]-4-(9-hexylcarbazol-3-yl)thiophene-2-carbaldehyde
CID 102223111
2-[4-[(E)-2-[7-[(E)-2-[4-(1,3-benzothiazol-2-yl)phenyl]ethenyl]-9,9-didecylfluoren-2-yl]ethenyl]phenyl]-1,3-benzothiazole
CID 101358200
2,9-bis(1-benzothiophen-2-yl)-5,12-dibutylquinolino[2,3-b]acridine-7,14-dione
CID 138622628

Frequently Asked Questions

What is the IUPAC name of 6-(1,3-benzothiazol-2-yl)-9-hexylcarbazole-3-carbaldehyde?
The IUPAC name of 6-(1,3-benzothiazol-2-yl)-9-hexylcarbazole-3-carbaldehyde (CID 175666510) is 6-(1,3-benzothiazol-2-yl)-9-hexylcarbazole-3-carbaldehyde.
What is the SMILES notation for 6-(1,3-benzothiazol-2-yl)-9-hexylcarbazole-3-carbaldehyde?
The canonical SMILES for 6-(1,3-benzothiazol-2-yl)-9-hexylcarbazole-3-carbaldehyde is CCCCCCn1c2ccc(C=O)cc2c2cc(-c3nc4ccccc4s3)ccc21.
What is the InChIKey of 6-(1,3-benzothiazol-2-yl)-9-hexylcarbazole-3-carbaldehyde?
The InChIKey is CEXMHYSPYZOJFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24N2OS/c1-2-3-4-7-14-28-23-12-10-18(17-29)15-20(23)21-16-19(11-13-24(21)28)26-27-22-8-5-6-9-25(22)30-26/h5-6,8-13,15-17H,2-4,7,14H2,1H3.
What are the key properties of 6-(1,3-benzothiazol-2-yl)-9-hexylcarbazole-3-carbaldehyde?
6-(1,3-benzothiazol-2-yl)-9-hexylcarbazole-3-carbaldehyde has a molecular weight of 412.56 g/mol, XLogP of 7.46, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(1,3-benzothiazol-2-yl)-9-hexylcarbazole-3-carbaldehyde is sourced from PubChem (CID 175666510), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).