11-(2-nitrophenyl)-9-thiapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1,3,5,7,10,12,14,16,18,20-decaene

C26H15NO2S — CID 134338033

IUPAC11-(2-nitrophenyl)-9-thiapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1,3,5,7,10,12,14,16,18,20-decaene
SMILESO=[N+]([O-])c1ccccc1-c1cc2ccc3ccccc3c2c2c1sc1ccccc12
InChIInChI=1S/C26H15NO2S/c28-27(29)22-11-5-3-9-19(22)21-15-17-14-13-16-7-1-2-8-18(16)24(17)25-20-10-4-6-12-23(20)30-26(21)25/h1-15H
InChIKeyPOOHDQROOYPSPA-UHFFFAOYSA-N
MW405.48 g/mol
LogP7.94
Rot. Bonds2

About 11-(2-nitrophenyl)-9-thiapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1,3,5,7,10,12,14,16,18,20-decaene

11-(2-nitrophenyl)-9-thiapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1,3,5,7,10,12,14,16,18,20-decaene (PubChem CID 134338033) has the molecular formula C26H15NO2S and a molecular weight of 405.48 g/mol. Its IUPAC name is 11-(2-nitrophenyl)-9-thiapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1,3,5,7,10,12,14,16,18,20-decaene.

Molecular Properties

Compound Name11-(2-nitrophenyl)-9-thiapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1,3,5,7,10,12,14,16,18,20-decaene
PubChem CID134338033
Molecular FormulaC26H15NO2S
Molecular Weight405.48 g/mol
Exact Mass405.08
IUPAC Name11-(2-nitrophenyl)-9-thiapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1,3,5,7,10,12,14,16,18,20-decaene
SMILESO=[N+]([O-])c1ccccc1-c1cc2ccc3ccccc3c2c2c1sc1ccccc12
InChIInChI=1S/C26H15NO2S/c28-27(29)22-11-5-3-9-19(22)21-15-17-14-13-16-7-1-2-8-18(16)24(17)25-20-10-4-6-12-23(20)30-26(21)25/h1-15H
InChIKeyPOOHDQROOYPSPA-UHFFFAOYSA-N
XLogP7.94
TPSA43.14 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500405.48
LogP ≤ 57.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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'}

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Related Compounds

11-(2-nitrophenyl)-9,17-dithiahexacyclo[11.11.0.02,10.03,8.016,24.018,23]tetracosa-1,3,5,7,10,12,14,16(24),18,20,22-undecaene
CID 147782863
4-(2-nitrophenyl)benzo[c]phenanthrene
CID 154597914
3-chloro-6-(2-nitrophenyl)-[1]benzothiolo[3,2-c]quinoline
CID 102472103
4-nitrophenanthrene
CID 139058403
2-(2-nitrophenyl)naphthalen-1-amine
CID 91493820
2-(2-nitrophenyl)-1-benzothiophene
CID 14912770
2-(2-nitrophenyl)dibenzothiophene
CID 66585334
2-(2-nitrophenyl)naphthalene-1-carbaldehyde
CID 10778882
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
4-(5-bromo-2-nitrophenyl)dibenzothiophene
CID 67700465
5-(3-deuterionaphthalen-1-yl)-6-nitronaphtho[1,2-b][1]benzothiole
CID 155631717
6-(7,12-dinaphthalen-1-ylbenzo[k]fluoranthen-3-yl)naphtho[2,1-b][1]benzothiole
CID 90209841

Frequently Asked Questions

What is the IUPAC name of 11-(2-nitrophenyl)-9-thiapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1,3,5,7,10,12,14,16,18,20-decaene?
The IUPAC name of 11-(2-nitrophenyl)-9-thiapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1,3,5,7,10,12,14,16,18,20-decaene (CID 134338033) is 11-(2-nitrophenyl)-9-thiapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1,3,5,7,10,12,14,16,18,20-decaene.
What is the SMILES notation for 11-(2-nitrophenyl)-9-thiapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1,3,5,7,10,12,14,16,18,20-decaene?
The canonical SMILES for 11-(2-nitrophenyl)-9-thiapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1,3,5,7,10,12,14,16,18,20-decaene is O=[N+]([O-])c1ccccc1-c1cc2ccc3ccccc3c2c2c1sc1ccccc12.
What is the InChIKey of 11-(2-nitrophenyl)-9-thiapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1,3,5,7,10,12,14,16,18,20-decaene?
The InChIKey is POOHDQROOYPSPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H15NO2S/c28-27(29)22-11-5-3-9-19(22)21-15-17-14-13-16-7-1-2-8-18(16)24(17)25-20-10-4-6-12-23(20)30-26(21)25/h1-15H.
What are the key properties of 11-(2-nitrophenyl)-9-thiapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1,3,5,7,10,12,14,16,18,20-decaene?
11-(2-nitrophenyl)-9-thiapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1,3,5,7,10,12,14,16,18,20-decaene has a molecular weight of 405.48 g/mol, XLogP of 7.94, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 11-(2-nitrophenyl)-9-thiapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1,3,5,7,10,12,14,16,18,20-decaene is sourced from PubChem (CID 134338033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).