3-[(3E,5Z)-4-[4-(3-chlorophenyl)-6-phenyl-1,3,5-triazin-2-yl]hepta-3,5-dien-2-yl]-10,10-dimethyl-[1]benzothiolo[2,3-e]indole

C38H33ClN4S — CID 135264968

IUPAC3-[(3E,5Z)-4-[4-(3-chlorophenyl)-6-phenyl-1,3,5-triazin-2-yl]hepta-3,5-dien-2-yl]-10,10-dimethyl-[1]benzothiolo[2,3-e]indole
SMILESC/C=C\C(=C/C(C)n1ccc2c3c(ccc21)-c1ccccc1S3(C)C)c1nc(-c2ccccc2)nc(-c2cccc(Cl)c2)n1
InChIInChI=1S/C38H33ClN4S/c1-5-12-27(37-40-36(26-13-7-6-8-14-26)41-38(42-37)28-15-11-16-29(39)24-28)23-25(2)43-22-21-32-33(43)20-19-31-30-17-9-10-18-34(30)44(3,4)35(31)32/h5-25H,1-4H3/b12-5-,27-23+
InChIKeyWLPZQVQGEFBNRB-GLBQCTQOSA-N
MW613.23 g/mol
LogP10.50
Rot. Bonds6

About 3-[(3E,5Z)-4-[4-(3-chlorophenyl)-6-phenyl-1,3,5-triazin-2-yl]hepta-3,5-dien-2-yl]-10,10-dimethyl-[1]benzothiolo[2,3-e]indole

3-[(3E,5Z)-4-[4-(3-chlorophenyl)-6-phenyl-1,3,5-triazin-2-yl]hepta-3,5-dien-2-yl]-10,10-dimethyl-[1]benzothiolo[2,3-e]indole (PubChem CID 135264968) has the molecular formula C38H33ClN4S and a molecular weight of 613.23 g/mol. Its IUPAC name is 3-[(3E,5Z)-4-[4-(3-chlorophenyl)-6-phenyl-1,3,5-triazin-2-yl]hepta-3,5-dien-2-yl]-10,10-dimethyl-[1]benzothiolo[2,3-e]indole.

Molecular Properties

Compound Name3-[(3E,5Z)-4-[4-(3-chlorophenyl)-6-phenyl-1,3,5-triazin-2-yl]hepta-3,5-dien-2-yl]-10,10-dimethyl-[1]benzothiolo[2,3-e]indole
PubChem CID135264968
Molecular FormulaC38H33ClN4S
Molecular Weight613.23 g/mol
Exact Mass612.21
IUPAC Name3-[(3E,5Z)-4-[4-(3-chlorophenyl)-6-phenyl-1,3,5-triazin-2-yl]hepta-3,5-dien-2-yl]-10,10-dimethyl-[1]benzothiolo[2,3-e]indole
SMILESC/C=C\C(=C/C(C)n1ccc2c3c(ccc21)-c1ccccc1S3(C)C)c1nc(-c2ccccc2)nc(-c2cccc(Cl)c2)n1
InChIInChI=1S/C38H33ClN4S/c1-5-12-27(37-40-36(26-13-7-6-8-14-26)41-38(42-37)28-15-11-16-29(39)24-28)23-25(2)43-22-21-32-33(43)20-19-31-30-17-9-10-18-34(30)44(3,4)35(31)32/h5-25H,1-4H3/b12-5-,27-23+
InChIKeyWLPZQVQGEFBNRB-GLBQCTQOSA-N
XLogP10.50
TPSA43.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500613.23
LogP ≤ 510.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[(3E,5Z)-4-[4-(3-chlorophenyl)-6-phenyl-1,3,5-triazin-2-yl]hepta-3,5-dien-2-yl]-10,10-dimethyl-[1]benzothiolo[2,3-e]indole?
The IUPAC name of 3-[(3E,5Z)-4-[4-(3-chlorophenyl)-6-phenyl-1,3,5-triazin-2-yl]hepta-3,5-dien-2-yl]-10,10-dimethyl-[1]benzothiolo[2,3-e]indole (CID 135264968) is 3-[(3E,5Z)-4-[4-(3-chlorophenyl)-6-phenyl-1,3,5-triazin-2-yl]hepta-3,5-dien-2-yl]-10,10-dimethyl-[1]benzothiolo[2,3-e]indole.
What is the SMILES notation for 3-[(3E,5Z)-4-[4-(3-chlorophenyl)-6-phenyl-1,3,5-triazin-2-yl]hepta-3,5-dien-2-yl]-10,10-dimethyl-[1]benzothiolo[2,3-e]indole?
The canonical SMILES for 3-[(3E,5Z)-4-[4-(3-chlorophenyl)-6-phenyl-1,3,5-triazin-2-yl]hepta-3,5-dien-2-yl]-10,10-dimethyl-[1]benzothiolo[2,3-e]indole is C/C=C\C(=C/C(C)n1ccc2c3c(ccc21)-c1ccccc1S3(C)C)c1nc(-c2ccccc2)nc(-c2cccc(Cl)c2)n1.
What is the InChIKey of 3-[(3E,5Z)-4-[4-(3-chlorophenyl)-6-phenyl-1,3,5-triazin-2-yl]hepta-3,5-dien-2-yl]-10,10-dimethyl-[1]benzothiolo[2,3-e]indole?
The InChIKey is WLPZQVQGEFBNRB-GLBQCTQOSA-N. The full InChI is InChI=1S/C38H33ClN4S/c1-5-12-27(37-40-36(26-13-7-6-8-14-26)41-38(42-37)28-15-11-16-29(39)24-28)23-25(2)43-22-21-32-33(43)20-19-31-30-17-9-10-18-34(30)44(3,4)35(31)32/h5-25H,1-4H3/b12-5-,27-23+.
What are the key properties of 3-[(3E,5Z)-4-[4-(3-chlorophenyl)-6-phenyl-1,3,5-triazin-2-yl]hepta-3,5-dien-2-yl]-10,10-dimethyl-[1]benzothiolo[2,3-e]indole?
3-[(3E,5Z)-4-[4-(3-chlorophenyl)-6-phenyl-1,3,5-triazin-2-yl]hepta-3,5-dien-2-yl]-10,10-dimethyl-[1]benzothiolo[2,3-e]indole has a molecular weight of 613.23 g/mol, XLogP of 10.50, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3E,5Z)-4-[4-(3-chlorophenyl)-6-phenyl-1,3,5-triazin-2-yl]hepta-3,5-dien-2-yl]-10,10-dimethyl-[1]benzothiolo[2,3-e]indole is sourced from PubChem (CID 135264968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).