5,5-dimethyl-2-(6-pentacyclo[8.8.0.02,7.03,17.013,18]octadeca-1(10),2,4,6,8,11,13(18),14,16-nonaenyl)indeno[1,2-b]pyridine

C32H21N — CID 59845146

About 5,5-dimethyl-2-(6-pentacyclo[8.8.0.02,7.03,17.013,18]octadeca-1(10),2,4,6,8,11,13(18),14,16-nonaenyl)indeno[1,2-b]pyridine

5,5-dimethyl-2-(6-pentacyclo[8.8.0.02,7.03,17.013,18]octadeca-1(10),2,4,6,8,11,13(18),14,16-nonaenyl)indeno[1,2-b]pyridine (PubChem CID 59845146) has the molecular formula C32H21N and a molecular weight of 419.53 g/mol. Its IUPAC name is 5,5-dimethyl-2-(6-pentacyclo[8.8.0.02,7.03,17.013,18]octadeca-1(10),2,4,6,8,11,13(18),14,16-nonaenyl)indeno[1,2-b]pyridine.

Molecular Properties

• Compound Name: 5,5-dimethyl-2-(6-pentacyclo[8.8.0.02,7.03,17.013,18]octadeca-1(10),2,4,6,8,11,13(18),14,16-nonaenyl)indeno[1,2-b]pyridine
• PubChem CID: 59845146
• Molecular Formula: C32H21N
• Molecular Weight: 419.53 g/mol
• Exact Mass: 419.17
• IUPAC Name: 5,5-dimethyl-2-(6-pentacyclo[8.8.0.02,7.03,17.013,18]octadeca-1(10),2,4,6,8,11,13(18),14,16-nonaenyl)indeno[1,2-b]pyridine
• SMILES: CC1(C)c2ccccc2-c2nc(-c3ccc4c5c3ccc3ccc6cccc-4c6c35)ccc21
• InChI: InChI=1S/C32H21N/c1-32(2)25-9-4-3-7-24(25)31-26(32)16-17-27(33-31)20-14-15-23-21-8-5-6-18-10-11-19-12-13-22(20)30(23)29(19)28(18)21/h3-17H,1-2H3
• InChIKey: ZGVOSFWGAJNKRP-UHFFFAOYSA-N
• XLogP: 8.49
• TPSA: 12.89 Ų
• H-Bond Acceptors: 1
• Rotatable Bonds: 1
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	419.53
LogP ≤ 5	8.49
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	1

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5,5-dimethyl-2-(6-pentacyclo[8.8.0.02,7.03,17.013,18]octadeca-1(10),2,4,6,8,11,13(18),14,16-nonaenyl)indeno[1,2-b]pyridine?

The IUPAC name of 5,5-dimethyl-2-(6-pentacyclo[8.8.0.02,7.03,17.013,18]octadeca-1(10),2,4,6,8,11,13(18),14,16-nonaenyl)indeno[1,2-b]pyridine (CID 59845146) is 5,5-dimethyl-2-(6-pentacyclo[8.8.0.02,7.03,17.013,18]octadeca-1(10),2,4,6,8,11,13(18),14,16-nonaenyl)indeno[1,2-b]pyridine.

What is the SMILES notation for 5,5-dimethyl-2-(6-pentacyclo[8.8.0.02,7.03,17.013,18]octadeca-1(10),2,4,6,8,11,13(18),14,16-nonaenyl)indeno[1,2-b]pyridine?

The canonical SMILES for 5,5-dimethyl-2-(6-pentacyclo[8.8.0.02,7.03,17.013,18]octadeca-1(10),2,4,6,8,11,13(18),14,16-nonaenyl)indeno[1,2-b]pyridine is CC1(C)c2ccccc2-c2nc(-c3ccc4c5c3ccc3ccc6cccc-4c6c35)ccc21.

What is the InChIKey of 5,5-dimethyl-2-(6-pentacyclo[8.8.0.02,7.03,17.013,18]octadeca-1(10),2,4,6,8,11,13(18),14,16-nonaenyl)indeno[1,2-b]pyridine?

The InChIKey is ZGVOSFWGAJNKRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H21N/c1-32(2)25-9-4-3-7-24(25)31-26(32)16-17-27(33-31)20-14-15-23-21-8-5-6-18-10-11-19-12-13-22(20)30(23)29(19)28(18)21/h3-17H,1-2H3.

What are the key properties of 5,5-dimethyl-2-(6-pentacyclo[8.8.0.02,7.03,17.013,18]octadeca-1(10),2,4,6,8,11,13(18),14,16-nonaenyl)indeno[1,2-b]pyridine?

5,5-dimethyl-2-(6-pentacyclo[8.8.0.02,7.03,17.013,18]octadeca-1(10),2,4,6,8,11,13(18),14,16-nonaenyl)indeno[1,2-b]pyridine has a molecular weight of 419.53 g/mol, XLogP of 8.49, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for 5,5-dimethyl-2-(6-pentacyclo[8.8.0.02,7.03,17.013,18]octadeca-1(10),2,4,6,8,11,13(18),14,16-nonaenyl)indeno[1,2-b]pyridine is sourced from PubChem (CID 59845146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).