3,6-diphenyl-6-thiophen-2-yl-1,7-dihydroindazole;6-phenyl-3-pyridin-2-yl-6-thiophen-2-yl-1,7-dihydroindazole

C45H35N5S2 — CID 160760400

IUPAC3,6-diphenyl-6-thiophen-2-yl-1,7-dihydroindazole;6-phenyl-3-pyridin-2-yl-6-thiophen-2-yl-1,7-dihydroindazole
SMILESC1=CC(c2ccccc2)(c2cccs2)Cc2[nH]nc(-c3ccccc3)c21.C1=CC(c2ccccc2)(c2cccs2)Cc2[nH]nc(-c3ccccn3)c21
InChIInChI=1S/C23H18N2S.C22H17N3S/c1-3-8-17(9-4-1)22-19-13-14-23(16-20(19)24-25-22,21-12-7-15-26-21)18-10-5-2-6-11-18;1-2-7-16(8-3-1)22(20-10-6-14-26-20)12-11-17-19(15-22)24-25-21(17)18-9-4-5-13-23-18/h1-15H,16H2,(H,24,25);1-14H,15H2,(H,24,25)
InChIKeyRXZJFCGJSNSEBW-UHFFFAOYSA-N
MW709.94 g/mol
LogP10.78
Rot. Bonds6

About 3,6-diphenyl-6-thiophen-2-yl-1,7-dihydroindazole;6-phenyl-3-pyridin-2-yl-6-thiophen-2-yl-1,7-dihydroindazole

3,6-diphenyl-6-thiophen-2-yl-1,7-dihydroindazole;6-phenyl-3-pyridin-2-yl-6-thiophen-2-yl-1,7-dihydroindazole (PubChem CID 160760400) has the molecular formula C45H35N5S2 and a molecular weight of 709.94 g/mol. Its IUPAC name is 3,6-diphenyl-6-thiophen-2-yl-1,7-dihydroindazole;6-phenyl-3-pyridin-2-yl-6-thiophen-2-yl-1,7-dihydroindazole.

Molecular Properties

Compound Name3,6-diphenyl-6-thiophen-2-yl-1,7-dihydroindazole;6-phenyl-3-pyridin-2-yl-6-thiophen-2-yl-1,7-dihydroindazole
PubChem CID160760400
Molecular FormulaC45H35N5S2
Molecular Weight709.94 g/mol
Exact Mass709.23
IUPAC Name3,6-diphenyl-6-thiophen-2-yl-1,7-dihydroindazole;6-phenyl-3-pyridin-2-yl-6-thiophen-2-yl-1,7-dihydroindazole
SMILESC1=CC(c2ccccc2)(c2cccs2)Cc2[nH]nc(-c3ccccc3)c21.C1=CC(c2ccccc2)(c2cccs2)Cc2[nH]nc(-c3ccccn3)c21
InChIInChI=1S/C23H18N2S.C22H17N3S/c1-3-8-17(9-4-1)22-19-13-14-23(16-20(19)24-25-22,21-12-7-15-26-21)18-10-5-2-6-11-18;1-2-7-16(8-3-1)22(20-10-6-14-26-20)12-11-17-19(15-22)24-25-21(17)18-9-4-5-13-23-18/h1-15H,16H2,(H,24,25);1-14H,15H2,(H,24,25)
InChIKeyRXZJFCGJSNSEBW-UHFFFAOYSA-N
XLogP10.78
TPSA70.25 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500709.94
LogP ≤ 510.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3,6-diphenyl-6-thiophen-2-yl-1,7-dihydroindazole;6-phenyl-3-pyridin-2-yl-6-thiophen-2-yl-1,7-dihydroindazole?
The IUPAC name of 3,6-diphenyl-6-thiophen-2-yl-1,7-dihydroindazole;6-phenyl-3-pyridin-2-yl-6-thiophen-2-yl-1,7-dihydroindazole (CID 160760400) is 3,6-diphenyl-6-thiophen-2-yl-1,7-dihydroindazole;6-phenyl-3-pyridin-2-yl-6-thiophen-2-yl-1,7-dihydroindazole.
What is the SMILES notation for 3,6-diphenyl-6-thiophen-2-yl-1,7-dihydroindazole;6-phenyl-3-pyridin-2-yl-6-thiophen-2-yl-1,7-dihydroindazole?
The canonical SMILES for 3,6-diphenyl-6-thiophen-2-yl-1,7-dihydroindazole;6-phenyl-3-pyridin-2-yl-6-thiophen-2-yl-1,7-dihydroindazole is C1=CC(c2ccccc2)(c2cccs2)Cc2[nH]nc(-c3ccccc3)c21.C1=CC(c2ccccc2)(c2cccs2)Cc2[nH]nc(-c3ccccn3)c21.
What is the InChIKey of 3,6-diphenyl-6-thiophen-2-yl-1,7-dihydroindazole;6-phenyl-3-pyridin-2-yl-6-thiophen-2-yl-1,7-dihydroindazole?
The InChIKey is RXZJFCGJSNSEBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18N2S.C22H17N3S/c1-3-8-17(9-4-1)22-19-13-14-23(16-20(19)24-25-22,21-12-7-15-26-21)18-10-5-2-6-11-18;1-2-7-16(8-3-1)22(20-10-6-14-26-20)12-11-17-19(15-22)24-25-21(17)18-9-4-5-13-23-18/h1-15H,16H2,(H,24,25);1-14H,15H2,(H,24,25).
What are the key properties of 3,6-diphenyl-6-thiophen-2-yl-1,7-dihydroindazole;6-phenyl-3-pyridin-2-yl-6-thiophen-2-yl-1,7-dihydroindazole?
3,6-diphenyl-6-thiophen-2-yl-1,7-dihydroindazole;6-phenyl-3-pyridin-2-yl-6-thiophen-2-yl-1,7-dihydroindazole has a molecular weight of 709.94 g/mol, XLogP of 10.78, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3,6-diphenyl-6-thiophen-2-yl-1,7-dihydroindazole;6-phenyl-3-pyridin-2-yl-6-thiophen-2-yl-1,7-dihydroindazole is sourced from PubChem (CID 160760400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).