3'-(2,4-dinitrophenyl)-5',12-diphenylspiro[1,2,9-triazatricyclo[6.4.1.04,13]trideca-2,4(13),5,7,11-pentaene-10,2'-1,3,4-thiadiazole]

C29H19N7O4S — CID 15866992

IUPAC3'-(2,4-dinitrophenyl)-5',12-diphenylspiro[1,2,9-triazatricyclo[6.4.1.04,13]trideca-2,4(13),5,7,11-pentaene-10,2'-1,3,4-thiadiazole]
SMILESO=[N+]([O-])c1ccc(N2N=C(c3ccccc3)SC23C=C(c2ccccc2)n2ncc4cccc(c42)N3)c([N+](=O)[O-])c1
InChIInChI=1S/C29H19N7O4S/c37-35(38)22-14-15-24(25(16-22)36(39)40)34-29(41-28(32-34)20-10-5-2-6-11-20)17-26(19-8-3-1-4-9-19)33-27-21(18-30-33)12-7-13-23(27)31-29/h1-18,31H
InChIKeyAGUYNJTZZWQSQX-UHFFFAOYSA-N
MW561.58 g/mol
LogP6.44
Rot. Bonds5

About 3'-(2,4-dinitrophenyl)-5',12-diphenylspiro[1,2,9-triazatricyclo[6.4.1.04,13]trideca-2,4(13),5,7,11-pentaene-10,2'-1,3,4-thiadiazole]

3'-(2,4-dinitrophenyl)-5',12-diphenylspiro[1,2,9-triazatricyclo[6.4.1.04,13]trideca-2,4(13),5,7,11-pentaene-10,2'-1,3,4-thiadiazole] (PubChem CID 15866992) has the molecular formula C29H19N7O4S and a molecular weight of 561.58 g/mol. Its IUPAC name is 3'-(2,4-dinitrophenyl)-5',12-diphenylspiro[1,2,9-triazatricyclo[6.4.1.04,13]trideca-2,4(13),5,7,11-pentaene-10,2'-1,3,4-thiadiazole].

Molecular Properties

Compound Name3'-(2,4-dinitrophenyl)-5',12-diphenylspiro[1,2,9-triazatricyclo[6.4.1.04,13]trideca-2,4(13),5,7,11-pentaene-10,2'-1,3,4-thiadiazole]
PubChem CID15866992
Molecular FormulaC29H19N7O4S
Molecular Weight561.58 g/mol
Exact Mass561.12
IUPAC Name3'-(2,4-dinitrophenyl)-5',12-diphenylspiro[1,2,9-triazatricyclo[6.4.1.04,13]trideca-2,4(13),5,7,11-pentaene-10,2'-1,3,4-thiadiazole]
SMILESO=[N+]([O-])c1ccc(N2N=C(c3ccccc3)SC23C=C(c2ccccc2)n2ncc4cccc(c42)N3)c([N+](=O)[O-])c1
InChIInChI=1S/C29H19N7O4S/c37-35(38)22-14-15-24(25(16-22)36(39)40)34-29(41-28(32-34)20-10-5-2-6-11-20)17-26(19-8-3-1-4-9-19)33-27-21(18-30-33)12-7-13-23(27)31-29/h1-18,31H
InChIKeyAGUYNJTZZWQSQX-UHFFFAOYSA-N
XLogP6.44
TPSA131.73 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500561.58
LogP ≤ 56.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze 3'-(2,4-dinitrophenyl)-5',12-diphenylspiro[1,2,9-triazatricyclo[6.4.1.04,13]trideca-2,4(13),5,7,11-pentaene-10,2'-1,3,4-thiadiazole] with MolForge

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Related Compounds

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(4-indazol-1-yl-3-nitrophenyl)methanol
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Frequently Asked Questions

What is the IUPAC name of 3'-(2,4-dinitrophenyl)-5',12-diphenylspiro[1,2,9-triazatricyclo[6.4.1.04,13]trideca-2,4(13),5,7,11-pentaene-10,2'-1,3,4-thiadiazole]?
The IUPAC name of 3'-(2,4-dinitrophenyl)-5',12-diphenylspiro[1,2,9-triazatricyclo[6.4.1.04,13]trideca-2,4(13),5,7,11-pentaene-10,2'-1,3,4-thiadiazole] (CID 15866992) is 3'-(2,4-dinitrophenyl)-5',12-diphenylspiro[1,2,9-triazatricyclo[6.4.1.04,13]trideca-2,4(13),5,7,11-pentaene-10,2'-1,3,4-thiadiazole].
What is the SMILES notation for 3'-(2,4-dinitrophenyl)-5',12-diphenylspiro[1,2,9-triazatricyclo[6.4.1.04,13]trideca-2,4(13),5,7,11-pentaene-10,2'-1,3,4-thiadiazole]?
The canonical SMILES for 3'-(2,4-dinitrophenyl)-5',12-diphenylspiro[1,2,9-triazatricyclo[6.4.1.04,13]trideca-2,4(13),5,7,11-pentaene-10,2'-1,3,4-thiadiazole] is O=[N+]([O-])c1ccc(N2N=C(c3ccccc3)SC23C=C(c2ccccc2)n2ncc4cccc(c42)N3)c([N+](=O)[O-])c1.
What is the InChIKey of 3'-(2,4-dinitrophenyl)-5',12-diphenylspiro[1,2,9-triazatricyclo[6.4.1.04,13]trideca-2,4(13),5,7,11-pentaene-10,2'-1,3,4-thiadiazole]?
The InChIKey is AGUYNJTZZWQSQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H19N7O4S/c37-35(38)22-14-15-24(25(16-22)36(39)40)34-29(41-28(32-34)20-10-5-2-6-11-20)17-26(19-8-3-1-4-9-19)33-27-21(18-30-33)12-7-13-23(27)31-29/h1-18,31H.
What are the key properties of 3'-(2,4-dinitrophenyl)-5',12-diphenylspiro[1,2,9-triazatricyclo[6.4.1.04,13]trideca-2,4(13),5,7,11-pentaene-10,2'-1,3,4-thiadiazole]?
3'-(2,4-dinitrophenyl)-5',12-diphenylspiro[1,2,9-triazatricyclo[6.4.1.04,13]trideca-2,4(13),5,7,11-pentaene-10,2'-1,3,4-thiadiazole] has a molecular weight of 561.58 g/mol, XLogP of 6.44, 5 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 3'-(2,4-dinitrophenyl)-5',12-diphenylspiro[1,2,9-triazatricyclo[6.4.1.04,13]trideca-2,4(13),5,7,11-pentaene-10,2'-1,3,4-thiadiazole] is sourced from PubChem (CID 15866992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).