[1-[(4-phenylphenyl)methyl]-2,3-dihydroindol-5-yl]-[4-[(5-propylsulfanyl-1,3,4-thiadiazol-2-yl)diazenyl]phenyl]diazene

C32H29N7S2 — CID 118411186

IUPAC[1-[(4-phenylphenyl)methyl]-2,3-dihydroindol-5-yl]-[4-[(5-propylsulfanyl-1,3,4-thiadiazol-2-yl)diazenyl]phenyl]diazene
SMILESCCCSc1nnc(/N=N/c2ccc(/N=N/c3ccc4c(c3)CCN4Cc3ccc(-c4ccccc4)cc3)cc2)s1
InChIInChI=1S/C32H29N7S2/c1-2-20-40-32-38-37-31(41-32)36-34-28-14-12-27(13-15-28)33-35-29-16-17-30-26(21-29)18-19-39(30)22-23-8-10-25(11-9-23)24-6-4-3-5-7-24/h3-17,21H,2,18-20,22H2,1H3/b35-33+,36-34+
InChIKeyYJMMQLIYSFPGKF-LBYUQGKWSA-N
MW575.77 g/mol
LogP10.10
Rot. Bonds10

About [1-[(4-phenylphenyl)methyl]-2,3-dihydroindol-5-yl]-[4-[(5-propylsulfanyl-1,3,4-thiadiazol-2-yl)diazenyl]phenyl]diazene

[1-[(4-phenylphenyl)methyl]-2,3-dihydroindol-5-yl]-[4-[(5-propylsulfanyl-1,3,4-thiadiazol-2-yl)diazenyl]phenyl]diazene (PubChem CID 118411186) has the molecular formula C32H29N7S2 and a molecular weight of 575.77 g/mol. Its IUPAC name is [1-[(4-phenylphenyl)methyl]-2,3-dihydroindol-5-yl]-[4-[(5-propylsulfanyl-1,3,4-thiadiazol-2-yl)diazenyl]phenyl]diazene.

Molecular Properties

Compound Name[1-[(4-phenylphenyl)methyl]-2,3-dihydroindol-5-yl]-[4-[(5-propylsulfanyl-1,3,4-thiadiazol-2-yl)diazenyl]phenyl]diazene
PubChem CID118411186
Molecular FormulaC32H29N7S2
Molecular Weight575.77 g/mol
Exact Mass575.19
IUPAC Name[1-[(4-phenylphenyl)methyl]-2,3-dihydroindol-5-yl]-[4-[(5-propylsulfanyl-1,3,4-thiadiazol-2-yl)diazenyl]phenyl]diazene
SMILESCCCSc1nnc(/N=N/c2ccc(/N=N/c3ccc4c(c3)CCN4Cc3ccc(-c4ccccc4)cc3)cc2)s1
InChIInChI=1S/C32H29N7S2/c1-2-20-40-32-38-37-31(41-32)36-34-28-14-12-27(13-15-28)33-35-29-16-17-30-26(21-29)18-19-39(30)22-23-8-10-25(11-9-23)24-6-4-3-5-7-24/h3-17,21H,2,18-20,22H2,1H3/b35-33+,36-34+
InChIKeyYJMMQLIYSFPGKF-LBYUQGKWSA-N
XLogP10.10
TPSA78.46 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500575.77
LogP ≤ 510.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [1-[(4-phenylphenyl)methyl]-2,3-dihydroindol-5-yl]-[4-[(5-propylsulfanyl-1,3,4-thiadiazol-2-yl)diazenyl]phenyl]diazene?
The IUPAC name of [1-[(4-phenylphenyl)methyl]-2,3-dihydroindol-5-yl]-[4-[(5-propylsulfanyl-1,3,4-thiadiazol-2-yl)diazenyl]phenyl]diazene (CID 118411186) is [1-[(4-phenylphenyl)methyl]-2,3-dihydroindol-5-yl]-[4-[(5-propylsulfanyl-1,3,4-thiadiazol-2-yl)diazenyl]phenyl]diazene.
What is the SMILES notation for [1-[(4-phenylphenyl)methyl]-2,3-dihydroindol-5-yl]-[4-[(5-propylsulfanyl-1,3,4-thiadiazol-2-yl)diazenyl]phenyl]diazene?
The canonical SMILES for [1-[(4-phenylphenyl)methyl]-2,3-dihydroindol-5-yl]-[4-[(5-propylsulfanyl-1,3,4-thiadiazol-2-yl)diazenyl]phenyl]diazene is CCCSc1nnc(/N=N/c2ccc(/N=N/c3ccc4c(c3)CCN4Cc3ccc(-c4ccccc4)cc3)cc2)s1.
What is the InChIKey of [1-[(4-phenylphenyl)methyl]-2,3-dihydroindol-5-yl]-[4-[(5-propylsulfanyl-1,3,4-thiadiazol-2-yl)diazenyl]phenyl]diazene?
The InChIKey is YJMMQLIYSFPGKF-LBYUQGKWSA-N. The full InChI is InChI=1S/C32H29N7S2/c1-2-20-40-32-38-37-31(41-32)36-34-28-14-12-27(13-15-28)33-35-29-16-17-30-26(21-29)18-19-39(30)22-23-8-10-25(11-9-23)24-6-4-3-5-7-24/h3-17,21H,2,18-20,22H2,1H3/b35-33+,36-34+.
What are the key properties of [1-[(4-phenylphenyl)methyl]-2,3-dihydroindol-5-yl]-[4-[(5-propylsulfanyl-1,3,4-thiadiazol-2-yl)diazenyl]phenyl]diazene?
[1-[(4-phenylphenyl)methyl]-2,3-dihydroindol-5-yl]-[4-[(5-propylsulfanyl-1,3,4-thiadiazol-2-yl)diazenyl]phenyl]diazene has a molecular weight of 575.77 g/mol, XLogP of 10.10, 10 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[(4-phenylphenyl)methyl]-2,3-dihydroindol-5-yl]-[4-[(5-propylsulfanyl-1,3,4-thiadiazol-2-yl)diazenyl]phenyl]diazene is sourced from PubChem (CID 118411186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).