27-nitrooctacyclo[20.7.1.02,21.03,11.04,9.012,20.013,18.026,30]triaconta-1(30),2,4,6,8,11,13,15,17,20,22,24,26,28-tetradecaene

C30H17NO2 — CID 177480209

IUPAC27-nitrooctacyclo[20.7.1.02,21.03,11.04,9.012,20.013,18.026,30]triaconta-1(30),2,4,6,8,11,13,15,17,20,22,24,26,28-tetradecaene
SMILESO=[N+]([O-])c1ccc2c3c(cccc13)-c1c3c(c4c(c1-2)-c1ccccc1C4)-c1ccccc1C3
InChIInChI=1S/C30H17NO2/c32-31(33)25-13-12-22-27-20(25)10-5-11-21(27)29-24-14-16-6-1-3-8-18(16)26(24)23-15-17-7-2-4-9-19(17)28(23)30(22)29/h1-13H,14-15H2
InChIKeyZJERPVFLHGNRMO-UHFFFAOYSA-N
MW423.47 g/mol
LogP7.54
Rot. Bonds1

About 27-nitrooctacyclo[20.7.1.02,21.03,11.04,9.012,20.013,18.026,30]triaconta-1(30),2,4,6,8,11,13,15,17,20,22,24,26,28-tetradecaene

27-nitrooctacyclo[20.7.1.02,21.03,11.04,9.012,20.013,18.026,30]triaconta-1(30),2,4,6,8,11,13,15,17,20,22,24,26,28-tetradecaene (PubChem CID 177480209) has the molecular formula C30H17NO2 and a molecular weight of 423.47 g/mol. Its IUPAC name is 27-nitrooctacyclo[20.7.1.02,21.03,11.04,9.012,20.013,18.026,30]triaconta-1(30),2,4,6,8,11,13,15,17,20,22,24,26,28-tetradecaene.

Molecular Properties

Compound Name27-nitrooctacyclo[20.7.1.02,21.03,11.04,9.012,20.013,18.026,30]triaconta-1(30),2,4,6,8,11,13,15,17,20,22,24,26,28-tetradecaene
PubChem CID177480209
Molecular FormulaC30H17NO2
Molecular Weight423.47 g/mol
Exact Mass423.13
IUPAC Name27-nitrooctacyclo[20.7.1.02,21.03,11.04,9.012,20.013,18.026,30]triaconta-1(30),2,4,6,8,11,13,15,17,20,22,24,26,28-tetradecaene
SMILESO=[N+]([O-])c1ccc2c3c(cccc13)-c1c3c(c4c(c1-2)-c1ccccc1C4)-c1ccccc1C3
InChIInChI=1S/C30H17NO2/c32-31(33)25-13-12-22-27-20(25)10-5-11-21(27)29-24-14-16-6-1-3-8-18(16)26(24)23-15-17-7-2-4-9-19(17)28(23)30(22)29/h1-13H,14-15H2
InChIKeyZJERPVFLHGNRMO-UHFFFAOYSA-N
XLogP7.54
TPSA43.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500423.47
LogP ≤ 57.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 27-nitrooctacyclo[20.7.1.02,21.03,11.04,9.012,20.013,18.026,30]triaconta-1(30),2,4,6,8,11,13,15,17,20,22,24,26,28-tetradecaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 27-nitrooctacyclo[20.7.1.02,21.03,11.04,9.012,20.013,18.026,30]triaconta-1(30),2,4,6,8,11,13,15,17,20,22,24,26,28-tetradecaene?
The IUPAC name of 27-nitrooctacyclo[20.7.1.02,21.03,11.04,9.012,20.013,18.026,30]triaconta-1(30),2,4,6,8,11,13,15,17,20,22,24,26,28-tetradecaene (CID 177480209) is 27-nitrooctacyclo[20.7.1.02,21.03,11.04,9.012,20.013,18.026,30]triaconta-1(30),2,4,6,8,11,13,15,17,20,22,24,26,28-tetradecaene.
What is the SMILES notation for 27-nitrooctacyclo[20.7.1.02,21.03,11.04,9.012,20.013,18.026,30]triaconta-1(30),2,4,6,8,11,13,15,17,20,22,24,26,28-tetradecaene?
The canonical SMILES for 27-nitrooctacyclo[20.7.1.02,21.03,11.04,9.012,20.013,18.026,30]triaconta-1(30),2,4,6,8,11,13,15,17,20,22,24,26,28-tetradecaene is O=[N+]([O-])c1ccc2c3c(cccc13)-c1c3c(c4c(c1-2)-c1ccccc1C4)-c1ccccc1C3.
What is the InChIKey of 27-nitrooctacyclo[20.7.1.02,21.03,11.04,9.012,20.013,18.026,30]triaconta-1(30),2,4,6,8,11,13,15,17,20,22,24,26,28-tetradecaene?
The InChIKey is ZJERPVFLHGNRMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H17NO2/c32-31(33)25-13-12-22-27-20(25)10-5-11-21(27)29-24-14-16-6-1-3-8-18(16)26(24)23-15-17-7-2-4-9-19(17)28(23)30(22)29/h1-13H,14-15H2.
What are the key properties of 27-nitrooctacyclo[20.7.1.02,21.03,11.04,9.012,20.013,18.026,30]triaconta-1(30),2,4,6,8,11,13,15,17,20,22,24,26,28-tetradecaene?
27-nitrooctacyclo[20.7.1.02,21.03,11.04,9.012,20.013,18.026,30]triaconta-1(30),2,4,6,8,11,13,15,17,20,22,24,26,28-tetradecaene has a molecular weight of 423.47 g/mol, XLogP of 7.54, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 27-nitrooctacyclo[20.7.1.02,21.03,11.04,9.012,20.013,18.026,30]triaconta-1(30),2,4,6,8,11,13,15,17,20,22,24,26,28-tetradecaene is sourced from PubChem (CID 177480209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).