2-[3-(4-nitrophenyl)-7-[(4-nitrophenyl)methylidene]-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-4-(4-phenylphenyl)-1,3-thiazole

C35H27N5O4S — CID 3611813

IUPAC2-[3-(4-nitrophenyl)-7-[(4-nitrophenyl)methylidene]-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-4-(4-phenylphenyl)-1,3-thiazole
SMILESO=[N+]([O-])c1ccc(C=C2CCCC3C2=NN(c2nc(-c4ccc(-c5ccccc5)cc4)cs2)C3c2ccc([N+](=O)[O-])cc2)cc1
InChIInChI=1S/C35H27N5O4S/c41-39(42)29-17-9-23(10-18-29)21-28-7-4-8-31-33(28)37-38(34(31)27-15-19-30(20-16-27)40(43)44)35-36-32(22-45-35)26-13-11-25(12-14-26)24-5-2-1-3-6-24/h1-3,5-6,9-22,31,34H,4,7-8H2
InChIKeyNRERLGVASAWBHW-UHFFFAOYSA-N
MW613.70 g/mol
LogP9.09
Rot. Bonds7

About 2-[3-(4-nitrophenyl)-7-[(4-nitrophenyl)methylidene]-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-4-(4-phenylphenyl)-1,3-thiazole

2-[3-(4-nitrophenyl)-7-[(4-nitrophenyl)methylidene]-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-4-(4-phenylphenyl)-1,3-thiazole (PubChem CID 3611813) has the molecular formula C35H27N5O4S and a molecular weight of 613.70 g/mol. Its IUPAC name is 2-[3-(4-nitrophenyl)-7-[(4-nitrophenyl)methylidene]-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-4-(4-phenylphenyl)-1,3-thiazole.

Molecular Properties

Compound Name2-[3-(4-nitrophenyl)-7-[(4-nitrophenyl)methylidene]-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-4-(4-phenylphenyl)-1,3-thiazole
PubChem CID3611813
Molecular FormulaC35H27N5O4S
Molecular Weight613.70 g/mol
Exact Mass613.18
IUPAC Name2-[3-(4-nitrophenyl)-7-[(4-nitrophenyl)methylidene]-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-4-(4-phenylphenyl)-1,3-thiazole
SMILESO=[N+]([O-])c1ccc(C=C2CCCC3C2=NN(c2nc(-c4ccc(-c5ccccc5)cc4)cs2)C3c2ccc([N+](=O)[O-])cc2)cc1
InChIInChI=1S/C35H27N5O4S/c41-39(42)29-17-9-23(10-18-29)21-28-7-4-8-31-33(28)37-38(34(31)27-15-19-30(20-16-27)40(43)44)35-36-32(22-45-35)26-13-11-25(12-14-26)24-5-2-1-3-6-24/h1-3,5-6,9-22,31,34H,4,7-8H2
InChIKeyNRERLGVASAWBHW-UHFFFAOYSA-N
XLogP9.09
TPSA114.77 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500613.70
LogP ≤ 59.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[3-(4-nitrophenyl)-7-[(4-nitrophenyl)methylidene]-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-4-(4-phenylphenyl)-1,3-thiazole?
The IUPAC name of 2-[3-(4-nitrophenyl)-7-[(4-nitrophenyl)methylidene]-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-4-(4-phenylphenyl)-1,3-thiazole (CID 3611813) is 2-[3-(4-nitrophenyl)-7-[(4-nitrophenyl)methylidene]-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-4-(4-phenylphenyl)-1,3-thiazole.
What is the SMILES notation for 2-[3-(4-nitrophenyl)-7-[(4-nitrophenyl)methylidene]-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-4-(4-phenylphenyl)-1,3-thiazole?
The canonical SMILES for 2-[3-(4-nitrophenyl)-7-[(4-nitrophenyl)methylidene]-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-4-(4-phenylphenyl)-1,3-thiazole is O=[N+]([O-])c1ccc(C=C2CCCC3C2=NN(c2nc(-c4ccc(-c5ccccc5)cc4)cs2)C3c2ccc([N+](=O)[O-])cc2)cc1.
What is the InChIKey of 2-[3-(4-nitrophenyl)-7-[(4-nitrophenyl)methylidene]-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-4-(4-phenylphenyl)-1,3-thiazole?
The InChIKey is NRERLGVASAWBHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H27N5O4S/c41-39(42)29-17-9-23(10-18-29)21-28-7-4-8-31-33(28)37-38(34(31)27-15-19-30(20-16-27)40(43)44)35-36-32(22-45-35)26-13-11-25(12-14-26)24-5-2-1-3-6-24/h1-3,5-6,9-22,31,34H,4,7-8H2.
What are the key properties of 2-[3-(4-nitrophenyl)-7-[(4-nitrophenyl)methylidene]-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-4-(4-phenylphenyl)-1,3-thiazole?
2-[3-(4-nitrophenyl)-7-[(4-nitrophenyl)methylidene]-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-4-(4-phenylphenyl)-1,3-thiazole has a molecular weight of 613.70 g/mol, XLogP of 9.09, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(4-nitrophenyl)-7-[(4-nitrophenyl)methylidene]-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-4-(4-phenylphenyl)-1,3-thiazole is sourced from PubChem (CID 3611813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).