12-(2-nitrophenyl)-9-thia-18,21-diazapentacyclo[11.8.0.02,10.03,8.014,19]henicosa-1(21),2(10),3,5,7,11,13,15,17,19-decaene

C24H13N3O2S — CID 139310201

IUPAC12-(2-nitrophenyl)-9-thia-18,21-diazapentacyclo[11.8.0.02,10.03,8.014,19]henicosa-1(21),2(10),3,5,7,11,13,15,17,19-decaene
SMILESO=[N+]([O-])c1ccccc1-c1cc2sc3ccccc3c2c2ncc3ncccc3c12
InChIInChI=1S/C24H13N3O2S/c28-27(29)19-9-3-1-6-14(19)17-12-21-23(16-7-2-4-10-20(16)30-21)24-22(17)15-8-5-11-25-18(15)13-26-24/h1-13H
InChIKeyDZHVIGWPOBUNPA-UHFFFAOYSA-N
MW407.45 g/mol
LogP6.73
Rot. Bonds2

About 12-(2-nitrophenyl)-9-thia-18,21-diazapentacyclo[11.8.0.02,10.03,8.014,19]henicosa-1(21),2(10),3,5,7,11,13,15,17,19-decaene

12-(2-nitrophenyl)-9-thia-18,21-diazapentacyclo[11.8.0.02,10.03,8.014,19]henicosa-1(21),2(10),3,5,7,11,13,15,17,19-decaene (PubChem CID 139310201) has the molecular formula C24H13N3O2S and a molecular weight of 407.45 g/mol. Its IUPAC name is 12-(2-nitrophenyl)-9-thia-18,21-diazapentacyclo[11.8.0.02,10.03,8.014,19]henicosa-1(21),2(10),3,5,7,11,13,15,17,19-decaene.

Molecular Properties

Compound Name12-(2-nitrophenyl)-9-thia-18,21-diazapentacyclo[11.8.0.02,10.03,8.014,19]henicosa-1(21),2(10),3,5,7,11,13,15,17,19-decaene
PubChem CID139310201
Molecular FormulaC24H13N3O2S
Molecular Weight407.45 g/mol
Exact Mass407.07
IUPAC Name12-(2-nitrophenyl)-9-thia-18,21-diazapentacyclo[11.8.0.02,10.03,8.014,19]henicosa-1(21),2(10),3,5,7,11,13,15,17,19-decaene
SMILESO=[N+]([O-])c1ccccc1-c1cc2sc3ccccc3c2c2ncc3ncccc3c12
InChIInChI=1S/C24H13N3O2S/c28-27(29)19-9-3-1-6-14(19)17-12-21-23(16-7-2-4-10-20(16)30-21)24-22(17)15-8-5-11-25-18(15)13-26-24/h1-13H
InChIKeyDZHVIGWPOBUNPA-UHFFFAOYSA-N
XLogP6.73
TPSA68.92 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500407.45
LogP ≤ 56.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Analyze 12-(2-nitrophenyl)-9-thia-18,21-diazapentacyclo[11.8.0.02,10.03,8.014,19]henicosa-1(21),2(10),3,5,7,11,13,15,17,19-decaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 12-(2-nitrophenyl)-9-thia-18,21-diazapentacyclo[11.8.0.02,10.03,8.014,19]henicosa-1(21),2(10),3,5,7,11,13,15,17,19-decaene?
The IUPAC name of 12-(2-nitrophenyl)-9-thia-18,21-diazapentacyclo[11.8.0.02,10.03,8.014,19]henicosa-1(21),2(10),3,5,7,11,13,15,17,19-decaene (CID 139310201) is 12-(2-nitrophenyl)-9-thia-18,21-diazapentacyclo[11.8.0.02,10.03,8.014,19]henicosa-1(21),2(10),3,5,7,11,13,15,17,19-decaene.
What is the SMILES notation for 12-(2-nitrophenyl)-9-thia-18,21-diazapentacyclo[11.8.0.02,10.03,8.014,19]henicosa-1(21),2(10),3,5,7,11,13,15,17,19-decaene?
The canonical SMILES for 12-(2-nitrophenyl)-9-thia-18,21-diazapentacyclo[11.8.0.02,10.03,8.014,19]henicosa-1(21),2(10),3,5,7,11,13,15,17,19-decaene is O=[N+]([O-])c1ccccc1-c1cc2sc3ccccc3c2c2ncc3ncccc3c12.
What is the InChIKey of 12-(2-nitrophenyl)-9-thia-18,21-diazapentacyclo[11.8.0.02,10.03,8.014,19]henicosa-1(21),2(10),3,5,7,11,13,15,17,19-decaene?
The InChIKey is DZHVIGWPOBUNPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H13N3O2S/c28-27(29)19-9-3-1-6-14(19)17-12-21-23(16-7-2-4-10-20(16)30-21)24-22(17)15-8-5-11-25-18(15)13-26-24/h1-13H.
What are the key properties of 12-(2-nitrophenyl)-9-thia-18,21-diazapentacyclo[11.8.0.02,10.03,8.014,19]henicosa-1(21),2(10),3,5,7,11,13,15,17,19-decaene?
12-(2-nitrophenyl)-9-thia-18,21-diazapentacyclo[11.8.0.02,10.03,8.014,19]henicosa-1(21),2(10),3,5,7,11,13,15,17,19-decaene has a molecular weight of 407.45 g/mol, XLogP of 6.73, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 12-(2-nitrophenyl)-9-thia-18,21-diazapentacyclo[11.8.0.02,10.03,8.014,19]henicosa-1(21),2(10),3,5,7,11,13,15,17,19-decaene is sourced from PubChem (CID 139310201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).