1-(9,9-dimethyl-6-pentacyclo[11.8.0.02,10.03,8.014,19]henicosa-1(13),2(10),3(8),4,6,11,14,16,18,20-decaenyl)-3,4-dihydro-2H-quinoline-6-carbonitrile

C33H26N2 — CID 118671922

About 1-(9,9-dimethyl-6-pentacyclo[11.8.0.02,10.03,8.014,19]henicosa-1(13),2(10),3(8),4,6,11,14,16,18,20-decaenyl)-3,4-dihydro-2H-quinoline-6-carbonitrile

1-(9,9-dimethyl-6-pentacyclo[11.8.0.02,10.03,8.014,19]henicosa-1(13),2(10),3(8),4,6,11,14,16,18,20-decaenyl)-3,4-dihydro-2H-quinoline-6-carbonitrile (PubChem CID 118671922) has the molecular formula C33H26N2 and a molecular weight of 450.59 g/mol. Its IUPAC name is 1-(9,9-dimethyl-6-pentacyclo[11.8.0.02,10.03,8.014,19]henicosa-1(13),2(10),3(8),4,6,11,14,16,18,20-decaenyl)-3,4-dihydro-2H-quinoline-6-carbonitrile.

Molecular Properties

• Compound Name: 1-(9,9-dimethyl-6-pentacyclo[11.8.0.02,10.03,8.014,19]henicosa-1(13),2(10),3(8),4,6,11,14,16,18,20-decaenyl)-3,4-dihydro-2H-quinoline-6-carbonitrile
• PubChem CID: 118671922
• Molecular Formula: C33H26N2
• Molecular Weight: 450.59 g/mol
• Exact Mass: 450.21
• IUPAC Name: 1-(9,9-dimethyl-6-pentacyclo[11.8.0.02,10.03,8.014,19]henicosa-1(13),2(10),3(8),4,6,11,14,16,18,20-decaenyl)-3,4-dihydro-2H-quinoline-6-carbonitrile
• SMILES: CC1(C)c2cc(N3CCCc4cc(C#N)ccc43)ccc2-c2c1ccc1c2ccc2ccccc21
• InChI: InChI=1S/C33H26N2/c1-33(2)29-15-14-26-25-8-4-3-6-22(25)10-12-27(26)32(29)28-13-11-24(19-30(28)33)35-17-5-7-23-18-21(20-34)9-16-31(23)35/h3-4,6,8-16,18-19H,5,7,17H2,1-2H3
• InChIKey: OVGLRYHCIPQHPA-UHFFFAOYSA-N
• XLogP: 8.26
• TPSA: 27.03 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 1
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	450.59
LogP ≤ 5	8.26
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-(9,9-dimethyl-6-pentacyclo[11.8.0.02,10.03,8.014,19]henicosa-1(13),2(10),3(8),4,6,11,14,16,18,20-decaenyl)-3,4-dihydro-2H-quinoline-6-carbonitrile?

The IUPAC name of 1-(9,9-dimethyl-6-pentacyclo[11.8.0.02,10.03,8.014,19]henicosa-1(13),2(10),3(8),4,6,11,14,16,18,20-decaenyl)-3,4-dihydro-2H-quinoline-6-carbonitrile (CID 118671922) is 1-(9,9-dimethyl-6-pentacyclo[11.8.0.02,10.03,8.014,19]henicosa-1(13),2(10),3(8),4,6,11,14,16,18,20-decaenyl)-3,4-dihydro-2H-quinoline-6-carbonitrile.

What is the SMILES notation for 1-(9,9-dimethyl-6-pentacyclo[11.8.0.02,10.03,8.014,19]henicosa-1(13),2(10),3(8),4,6,11,14,16,18,20-decaenyl)-3,4-dihydro-2H-quinoline-6-carbonitrile?

The canonical SMILES for 1-(9,9-dimethyl-6-pentacyclo[11.8.0.02,10.03,8.014,19]henicosa-1(13),2(10),3(8),4,6,11,14,16,18,20-decaenyl)-3,4-dihydro-2H-quinoline-6-carbonitrile is CC1(C)c2cc(N3CCCc4cc(C#N)ccc43)ccc2-c2c1ccc1c2ccc2ccccc21.

What is the InChIKey of 1-(9,9-dimethyl-6-pentacyclo[11.8.0.02,10.03,8.014,19]henicosa-1(13),2(10),3(8),4,6,11,14,16,18,20-decaenyl)-3,4-dihydro-2H-quinoline-6-carbonitrile?

The InChIKey is OVGLRYHCIPQHPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H26N2/c1-33(2)29-15-14-26-25-8-4-3-6-22(25)10-12-27(26)32(29)28-13-11-24(19-30(28)33)35-17-5-7-23-18-21(20-34)9-16-31(23)35/h3-4,6,8-16,18-19H,5,7,17H2,1-2H3.

What are the key properties of 1-(9,9-dimethyl-6-pentacyclo[11.8.0.02,10.03,8.014,19]henicosa-1(13),2(10),3(8),4,6,11,14,16,18,20-decaenyl)-3,4-dihydro-2H-quinoline-6-carbonitrile?

1-(9,9-dimethyl-6-pentacyclo[11.8.0.02,10.03,8.014,19]henicosa-1(13),2(10),3(8),4,6,11,14,16,18,20-decaenyl)-3,4-dihydro-2H-quinoline-6-carbonitrile has a molecular weight of 450.59 g/mol, XLogP of 8.26, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(9,9-dimethyl-6-pentacyclo[11.8.0.02,10.03,8.014,19]henicosa-1(13),2(10),3(8),4,6,11,14,16,18,20-decaenyl)-3,4-dihydro-2H-quinoline-6-carbonitrile is sourced from PubChem (CID 118671922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).