15-(2-nitrophenyl)-8-thia-10-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2,4,6,9,11,13,15-octaene

C21H12N2O2S — CID 145354005

IUPAC15-(2-nitrophenyl)-8-thia-10-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2,4,6,9,11,13,15-octaene
SMILESO=[N+]([O-])c1ccccc1-c1cc2c3c(nccc3c1)Sc1ccccc1-2
InChIInChI=1S/C21H12N2O2S/c24-23(25)18-7-3-1-5-15(18)14-11-13-9-10-22-21-20(13)17(12-14)16-6-2-4-8-19(16)26-21/h1-12H
InChIKeyICCOLELBLVHFQC-UHFFFAOYSA-N
MW356.41 g/mol
LogP5.94
Rot. Bonds2

About 15-(2-nitrophenyl)-8-thia-10-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2,4,6,9,11,13,15-octaene

15-(2-nitrophenyl)-8-thia-10-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2,4,6,9,11,13,15-octaene (PubChem CID 145354005) has the molecular formula C21H12N2O2S and a molecular weight of 356.41 g/mol. Its IUPAC name is 15-(2-nitrophenyl)-8-thia-10-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2,4,6,9,11,13,15-octaene.

Molecular Properties

Compound Name15-(2-nitrophenyl)-8-thia-10-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2,4,6,9,11,13,15-octaene
PubChem CID145354005
Molecular FormulaC21H12N2O2S
Molecular Weight356.41 g/mol
Exact Mass356.06
IUPAC Name15-(2-nitrophenyl)-8-thia-10-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2,4,6,9,11,13,15-octaene
SMILESO=[N+]([O-])c1ccccc1-c1cc2c3c(nccc3c1)Sc1ccccc1-2
InChIInChI=1S/C21H12N2O2S/c24-23(25)18-7-3-1-5-15(18)14-11-13-9-10-22-21-20(13)17(12-14)16-6-2-4-8-19(16)26-21/h1-12H
InChIKeyICCOLELBLVHFQC-UHFFFAOYSA-N
XLogP5.94
TPSA56.03 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500356.41
LogP ≤ 55.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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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Related Compounds

4-(2-nitrophenyl)-2-phenylpyridine
CID 102105042
4-[4-[4-(4-bromophenyl)phenyl]phenyl]-8-thia-10-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9,11,13(17),14-octaene
CID 139513192
1,3-dimethyl-5-(2-nitrophenyl)benzene
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1,3-difluoro-5-(2-nitrophenyl)benzene
CID 134598355
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N-[4-(2-nitrophenyl)-2-pyridinyl]acetamide
CID 167981545
ethane;2-(2-nitrophenyl)-1,3-oxazole
CID 91192753
4,6-bis(2-nitrophenyl)-9H-pyrido[2,3-b]indole
CID 87140592
6,7-dimethoxy-1-(2-nitrophenyl)isoquinoline
CID 10781241
7-chloro-5-(2-nitrophenyl)-1H-indole
CID 90257456
6-methoxy-1-(2-nitrophenyl)isoquinoline
CID 134913615
N-methyl-2-(2-nitrophenyl)pyrimidin-4-amine
CID 62191141

Frequently Asked Questions

What is the IUPAC name of 15-(2-nitrophenyl)-8-thia-10-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2,4,6,9,11,13,15-octaene?
The IUPAC name of 15-(2-nitrophenyl)-8-thia-10-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2,4,6,9,11,13,15-octaene (CID 145354005) is 15-(2-nitrophenyl)-8-thia-10-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2,4,6,9,11,13,15-octaene.
What is the SMILES notation for 15-(2-nitrophenyl)-8-thia-10-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2,4,6,9,11,13,15-octaene?
The canonical SMILES for 15-(2-nitrophenyl)-8-thia-10-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2,4,6,9,11,13,15-octaene is O=[N+]([O-])c1ccccc1-c1cc2c3c(nccc3c1)Sc1ccccc1-2.
What is the InChIKey of 15-(2-nitrophenyl)-8-thia-10-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2,4,6,9,11,13,15-octaene?
The InChIKey is ICCOLELBLVHFQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H12N2O2S/c24-23(25)18-7-3-1-5-15(18)14-11-13-9-10-22-21-20(13)17(12-14)16-6-2-4-8-19(16)26-21/h1-12H.
What are the key properties of 15-(2-nitrophenyl)-8-thia-10-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2,4,6,9,11,13,15-octaene?
15-(2-nitrophenyl)-8-thia-10-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2,4,6,9,11,13,15-octaene has a molecular weight of 356.41 g/mol, XLogP of 5.94, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 15-(2-nitrophenyl)-8-thia-10-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2,4,6,9,11,13,15-octaene is sourced from PubChem (CID 145354005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).