14,18-dimethyl-19-(6-methylheptan-2-yl)-11-nitrohexacyclo[12.11.0.03,12.05,10.015,23.018,22]pentacosa-3,5,7,9,11-pentaene

C35H49NO2 — CID 635737

About 14,18-dimethyl-19-(6-methylheptan-2-yl)-11-nitrohexacyclo[12.11.0.03,12.05,10.015,23.018,22]pentacosa-3,5,7,9,11-pentaene

14,18-dimethyl-19-(6-methylheptan-2-yl)-11-nitrohexacyclo[12.11.0.03,12.05,10.015,23.018,22]pentacosa-3,5,7,9,11-pentaene (PubChem CID 635737) has the molecular formula C35H49NO2 and a molecular weight of 515.78 g/mol. Its IUPAC name is 14,18-dimethyl-19-(6-methylheptan-2-yl)-11-nitrohexacyclo[12.11.0.03,12.05,10.015,23.018,22]pentacosa-3,5,7,9,11-pentaene.

Molecular Properties

• Compound Name: 14,18-dimethyl-19-(6-methylheptan-2-yl)-11-nitrohexacyclo[12.11.0.03,12.05,10.015,23.018,22]pentacosa-3,5,7,9,11-pentaene
• PubChem CID: 635737
• Molecular Formula: C35H49NO2
• Molecular Weight: 515.78 g/mol
• Exact Mass: 515.38
• IUPAC Name: 14,18-dimethyl-19-(6-methylheptan-2-yl)-11-nitrohexacyclo[12.11.0.03,12.05,10.015,23.018,22]pentacosa-3,5,7,9,11-pentaene
• SMILES: CC(C)CCCC(C)C1CCC2C3CCC4Cc5cc6ccccc6c([N+](=O)[O-])c5CC4(C)C3CCC12C
• InChI: InChI=1S/C35H49NO2/c1-22(2)9-8-10-23(3)30-15-16-31-28-14-13-26-20-25-19-24-11-6-7-12-27(24)33(36(37)38)29(25)21-35(26,5)32(28)17-18-34(30,31)4/h6-7,11-12,19,22-23,26,28,30-32H,8-10,13-18,20-21H2,1-5H3
• InChIKey: MTCWMGHSWISXTL-UHFFFAOYSA-N
• XLogP: 9.78
• TPSA: 43.14 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	515.78
LogP ≤ 5	9.78
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 14,18-dimethyl-19-(6-methylheptan-2-yl)-11-nitrohexacyclo[12.11.0.03,12.05,10.015,23.018,22]pentacosa-3,5,7,9,11-pentaene?

The IUPAC name of 14,18-dimethyl-19-(6-methylheptan-2-yl)-11-nitrohexacyclo[12.11.0.03,12.05,10.015,23.018,22]pentacosa-3,5,7,9,11-pentaene (CID 635737) is 14,18-dimethyl-19-(6-methylheptan-2-yl)-11-nitrohexacyclo[12.11.0.03,12.05,10.015,23.018,22]pentacosa-3,5,7,9,11-pentaene.

What is the SMILES notation for 14,18-dimethyl-19-(6-methylheptan-2-yl)-11-nitrohexacyclo[12.11.0.03,12.05,10.015,23.018,22]pentacosa-3,5,7,9,11-pentaene?

The canonical SMILES for 14,18-dimethyl-19-(6-methylheptan-2-yl)-11-nitrohexacyclo[12.11.0.03,12.05,10.015,23.018,22]pentacosa-3,5,7,9,11-pentaene is CC(C)CCCC(C)C1CCC2C3CCC4Cc5cc6ccccc6c([N+](=O)[O-])c5CC4(C)C3CCC12C.

What is the InChIKey of 14,18-dimethyl-19-(6-methylheptan-2-yl)-11-nitrohexacyclo[12.11.0.03,12.05,10.015,23.018,22]pentacosa-3,5,7,9,11-pentaene?

The InChIKey is MTCWMGHSWISXTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H49NO2/c1-22(2)9-8-10-23(3)30-15-16-31-28-14-13-26-20-25-19-24-11-6-7-12-27(24)33(36(37)38)29(25)21-35(26,5)32(28)17-18-34(30,31)4/h6-7,11-12,19,22-23,26,28,30-32H,8-10,13-18,20-21H2,1-5H3.

What are the key properties of 14,18-dimethyl-19-(6-methylheptan-2-yl)-11-nitrohexacyclo[12.11.0.03,12.05,10.015,23.018,22]pentacosa-3,5,7,9,11-pentaene?

14,18-dimethyl-19-(6-methylheptan-2-yl)-11-nitrohexacyclo[12.11.0.03,12.05,10.015,23.018,22]pentacosa-3,5,7,9,11-pentaene has a molecular weight of 515.78 g/mol, XLogP of 9.78, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 14,18-dimethyl-19-(6-methylheptan-2-yl)-11-nitrohexacyclo[12.11.0.03,12.05,10.015,23.018,22]pentacosa-3,5,7,9,11-pentaene is sourced from PubChem (CID 635737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).