9-(4-nitrophenyl)-17-thia-2,12,13,14-tetrazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3(8),9,11(16),12-pentaen-15-one

C18H13N5O3S — CID 136679888

IUPAC9-(4-nitrophenyl)-17-thia-2,12,13,14-tetrazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3(8),9,11(16),12-pentaen-15-one
SMILESO=c1[nH]nnc2c1sc1nc3c(c(-c4ccc([N+](=O)[O-])cc4)c12)CCCC3
InChIInChI=1S/C18H13N5O3S/c24-17-16-15(20-22-21-17)14-13(9-5-7-10(8-6-9)23(25)26)11-3-1-2-4-12(11)19-18(14)27-16/h5-8H,1-4H2,(H,20,21,24)
InChIKeyOIXAYKDAAILQKT-UHFFFAOYSA-N
MW379.40 g/mol
LogP3.38
Rot. Bonds2

About 9-(4-nitrophenyl)-17-thia-2,12,13,14-tetrazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3(8),9,11(16),12-pentaen-15-one

9-(4-nitrophenyl)-17-thia-2,12,13,14-tetrazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3(8),9,11(16),12-pentaen-15-one (PubChem CID 136679888) has the molecular formula C18H13N5O3S and a molecular weight of 379.40 g/mol. Its IUPAC name is 9-(4-nitrophenyl)-17-thia-2,12,13,14-tetrazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3(8),9,11(16),12-pentaen-15-one.

Molecular Properties

Compound Name9-(4-nitrophenyl)-17-thia-2,12,13,14-tetrazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3(8),9,11(16),12-pentaen-15-one
PubChem CID136679888
Molecular FormulaC18H13N5O3S
Molecular Weight379.40 g/mol
Exact Mass379.07
IUPAC Name9-(4-nitrophenyl)-17-thia-2,12,13,14-tetrazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3(8),9,11(16),12-pentaen-15-one
SMILESO=c1[nH]nnc2c1sc1nc3c(c(-c4ccc([N+](=O)[O-])cc4)c12)CCCC3
InChIInChI=1S/C18H13N5O3S/c24-17-16-15(20-22-21-17)14-13(9-5-7-10(8-6-9)23(25)26)11-3-1-2-4-12(11)19-18(14)27-16/h5-8H,1-4H2,(H,20,21,24)
InChIKeyOIXAYKDAAILQKT-UHFFFAOYSA-N
XLogP3.38
TPSA114.67 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.40
LogP ≤ 53.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 9-(4-nitrophenyl)-17-thia-2,12,13,14-tetrazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3(8),9,11(16),12-pentaen-15-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 9-(4-nitrophenyl)-17-thia-2,12,13,14-tetrazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3(8),9,11(16),12-pentaen-15-one?
The IUPAC name of 9-(4-nitrophenyl)-17-thia-2,12,13,14-tetrazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3(8),9,11(16),12-pentaen-15-one (CID 136679888) is 9-(4-nitrophenyl)-17-thia-2,12,13,14-tetrazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3(8),9,11(16),12-pentaen-15-one.
What is the SMILES notation for 9-(4-nitrophenyl)-17-thia-2,12,13,14-tetrazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3(8),9,11(16),12-pentaen-15-one?
The canonical SMILES for 9-(4-nitrophenyl)-17-thia-2,12,13,14-tetrazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3(8),9,11(16),12-pentaen-15-one is O=c1[nH]nnc2c1sc1nc3c(c(-c4ccc([N+](=O)[O-])cc4)c12)CCCC3.
What is the InChIKey of 9-(4-nitrophenyl)-17-thia-2,12,13,14-tetrazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3(8),9,11(16),12-pentaen-15-one?
The InChIKey is OIXAYKDAAILQKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13N5O3S/c24-17-16-15(20-22-21-17)14-13(9-5-7-10(8-6-9)23(25)26)11-3-1-2-4-12(11)19-18(14)27-16/h5-8H,1-4H2,(H,20,21,24).
What are the key properties of 9-(4-nitrophenyl)-17-thia-2,12,13,14-tetrazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3(8),9,11(16),12-pentaen-15-one?
9-(4-nitrophenyl)-17-thia-2,12,13,14-tetrazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3(8),9,11(16),12-pentaen-15-one has a molecular weight of 379.40 g/mol, XLogP of 3.38, 2 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 9-(4-nitrophenyl)-17-thia-2,12,13,14-tetrazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3(8),9,11(16),12-pentaen-15-one is sourced from PubChem (CID 136679888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).