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

C28H15NO2S2 — CID 147782863

IUPAC11-(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
SMILESO=[N+]([O-])c1ccccc1-c1cc2ccc3sc4ccccc4c3c2c2c1sc1ccccc12
InChIInChI=1S/C28H15NO2S2/c30-29(31)21-10-4-1-7-17(21)20-15-16-13-14-24-26(18-8-2-5-11-22(18)32-24)25(16)27-19-9-3-6-12-23(19)33-28(20)27/h1-15H
InChIKeySVRNNJSQXVMXLE-UHFFFAOYSA-N
MW461.57 g/mol
LogP9.15
Rot. Bonds2

About 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

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 (PubChem CID 147782863) has the molecular formula C28H15NO2S2 and a molecular weight of 461.57 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name11-(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
PubChem CID147782863
Molecular FormulaC28H15NO2S2
Molecular Weight461.57 g/mol
Exact Mass461.05
IUPAC Name11-(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
SMILESO=[N+]([O-])c1ccccc1-c1cc2ccc3sc4ccccc4c3c2c2c1sc1ccccc12
InChIInChI=1S/C28H15NO2S2/c30-29(31)21-10-4-1-7-17(21)20-15-16-13-14-24-26(18-8-2-5-11-22(18)32-24)25(16)27-19-9-3-6-12-23(19)33-28(20)27/h1-15H
InChIKeySVRNNJSQXVMXLE-UHFFFAOYSA-N
XLogP9.15
TPSA43.14 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500461.57
LogP ≤ 59.15
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'}

Analyze 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 with MolForge

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Related Compounds

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CID 134338033
2-(2-nitrophenyl)dibenzothiophene
CID 66585334
11-[10-(3,5-diphenylphenyl)anthracen-9-yl]-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 147493921
11-(10-phenanthren-3-ylanthracen-9-yl)-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 164818101
3-chloro-6-(2-nitrophenyl)-[1]benzothiolo[3,2-c]quinoline
CID 102472103
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
11-[10-(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-undecaen-11-yl)anthracen-9-yl]-9,17-dioxahexacyclo[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 164818072
4-(5-bromo-2-nitrophenyl)dibenzothiophene
CID 67700465
9,23-dithiahexacyclo[11.11.0.02,10.03,8.016,24.017,22]tetracosa-1(13),2(10),3,5,7,11,14,16(24),17,19,21-undecaene
CID 13284338
2-(2-nitrophenyl)-1-benzothiophene
CID 14912770
10-thiaheptacyclo[15.12.0.02,14.03,11.04,9.018,23.024,29]nonacosa-1(17),2(14),3(11),4,6,8,12,15,18,20,22,24,26,28-tetradecaene
CID 13409695
1-[5-[3,5-bis(2,3,4,5,6-pentadeuteriophenyl)phenyl]-2-nitrophenyl]dibenzothiophene
CID 169289739

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is O=[N+]([O-])c1ccccc1-c1cc2ccc3sc4ccccc4c3c2c2c1sc1ccccc12.
What is the InChIKey of 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?
The InChIKey is SVRNNJSQXVMXLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H15NO2S2/c30-29(31)21-10-4-1-7-17(21)20-15-16-13-14-24-26(18-8-2-5-11-22(18)32-24)25(16)27-19-9-3-6-12-23(19)33-28(20)27/h1-15H.
What are the key properties of 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?
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 has a molecular weight of 461.57 g/mol, XLogP of 9.15, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 147782863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).