17-(6-nitrocyclohexa-1,3-dien-1-yl)pentacyclo[12.7.1.02,7.08,13.018,22]docosa-1(21),2,4,6,8,10,12,14(22),15,17,19-undecaene

C28H19NO2 — CID 149099582

IUPAC17-(6-nitrocyclohexa-1,3-dien-1-yl)pentacyclo[12.7.1.02,7.08,13.018,22]docosa-1(21),2,4,6,8,10,12,14(22),15,17,19-undecaene
SMILESO=[N+]([O-])C1CC=CC=C1c1ccc2c3c(cccc13)-c1ccccc1-c1ccccc1-2
InChIInChI=1S/C28H19NO2/c30-29(31)27-15-6-5-12-23(27)22-16-17-26-21-11-4-2-9-19(21)18-8-1-3-10-20(18)24-13-7-14-25(22)28(24)26/h1-14,16-17,27H,15H2
InChIKeyQUJHVLMBYZPOHK-UHFFFAOYSA-N
MW401.47 g/mol
LogP7.14
Rot. Bonds2

About 17-(6-nitrocyclohexa-1,3-dien-1-yl)pentacyclo[12.7.1.02,7.08,13.018,22]docosa-1(21),2,4,6,8,10,12,14(22),15,17,19-undecaene

17-(6-nitrocyclohexa-1,3-dien-1-yl)pentacyclo[12.7.1.02,7.08,13.018,22]docosa-1(21),2,4,6,8,10,12,14(22),15,17,19-undecaene (PubChem CID 149099582) has the molecular formula C28H19NO2 and a molecular weight of 401.47 g/mol. Its IUPAC name is 17-(6-nitrocyclohexa-1,3-dien-1-yl)pentacyclo[12.7.1.02,7.08,13.018,22]docosa-1(21),2,4,6,8,10,12,14(22),15,17,19-undecaene.

Molecular Properties

Compound Name17-(6-nitrocyclohexa-1,3-dien-1-yl)pentacyclo[12.7.1.02,7.08,13.018,22]docosa-1(21),2,4,6,8,10,12,14(22),15,17,19-undecaene
PubChem CID149099582
Molecular FormulaC28H19NO2
Molecular Weight401.47 g/mol
Exact Mass401.14
IUPAC Name17-(6-nitrocyclohexa-1,3-dien-1-yl)pentacyclo[12.7.1.02,7.08,13.018,22]docosa-1(21),2,4,6,8,10,12,14(22),15,17,19-undecaene
SMILESO=[N+]([O-])C1CC=CC=C1c1ccc2c3c(cccc13)-c1ccccc1-c1ccccc1-2
InChIInChI=1S/C28H19NO2/c30-29(31)27-15-6-5-12-23(27)22-16-17-26-21-11-4-2-9-19(21)18-8-1-3-10-20(18)24-13-7-14-25(22)28(24)26/h1-14,16-17,27H,15H2
InChIKeyQUJHVLMBYZPOHK-UHFFFAOYSA-N
XLogP7.14
TPSA43.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500401.47
LogP ≤ 57.14
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 17-(6-nitrocyclohexa-1,3-dien-1-yl)pentacyclo[12.7.1.02,7.08,13.018,22]docosa-1(21),2,4,6,8,10,12,14(22),15,17,19-undecaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 17-(6-nitrocyclohexa-1,3-dien-1-yl)pentacyclo[12.7.1.02,7.08,13.018,22]docosa-1(21),2,4,6,8,10,12,14(22),15,17,19-undecaene?
The IUPAC name of 17-(6-nitrocyclohexa-1,3-dien-1-yl)pentacyclo[12.7.1.02,7.08,13.018,22]docosa-1(21),2,4,6,8,10,12,14(22),15,17,19-undecaene (CID 149099582) is 17-(6-nitrocyclohexa-1,3-dien-1-yl)pentacyclo[12.7.1.02,7.08,13.018,22]docosa-1(21),2,4,6,8,10,12,14(22),15,17,19-undecaene.
What is the SMILES notation for 17-(6-nitrocyclohexa-1,3-dien-1-yl)pentacyclo[12.7.1.02,7.08,13.018,22]docosa-1(21),2,4,6,8,10,12,14(22),15,17,19-undecaene?
The canonical SMILES for 17-(6-nitrocyclohexa-1,3-dien-1-yl)pentacyclo[12.7.1.02,7.08,13.018,22]docosa-1(21),2,4,6,8,10,12,14(22),15,17,19-undecaene is O=[N+]([O-])C1CC=CC=C1c1ccc2c3c(cccc13)-c1ccccc1-c1ccccc1-2.
What is the InChIKey of 17-(6-nitrocyclohexa-1,3-dien-1-yl)pentacyclo[12.7.1.02,7.08,13.018,22]docosa-1(21),2,4,6,8,10,12,14(22),15,17,19-undecaene?
The InChIKey is QUJHVLMBYZPOHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H19NO2/c30-29(31)27-15-6-5-12-23(27)22-16-17-26-21-11-4-2-9-19(21)18-8-1-3-10-20(18)24-13-7-14-25(22)28(24)26/h1-14,16-17,27H,15H2.
What are the key properties of 17-(6-nitrocyclohexa-1,3-dien-1-yl)pentacyclo[12.7.1.02,7.08,13.018,22]docosa-1(21),2,4,6,8,10,12,14(22),15,17,19-undecaene?
17-(6-nitrocyclohexa-1,3-dien-1-yl)pentacyclo[12.7.1.02,7.08,13.018,22]docosa-1(21),2,4,6,8,10,12,14(22),15,17,19-undecaene has a molecular weight of 401.47 g/mol, XLogP of 7.14, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 17-(6-nitrocyclohexa-1,3-dien-1-yl)pentacyclo[12.7.1.02,7.08,13.018,22]docosa-1(21),2,4,6,8,10,12,14(22),15,17,19-undecaene is sourced from PubChem (CID 149099582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).