10-(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)-7-isocyano-4a,9a-dimethyl-2,3,4,9-tetrahydro-1H-acridine

C39H36N2 — CID 140819967

About 10-(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)-7-isocyano-4a,9a-dimethyl-2,3,4,9-tetrahydro-1H-acridine

10-(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)-7-isocyano-4a,9a-dimethyl-2,3,4,9-tetrahydro-1H-acridine (PubChem CID 140819967) has the molecular formula C39H36N2 and a molecular weight of 532.73 g/mol. Its IUPAC name is 10-(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)-7-isocyano-4a,9a-dimethyl-2,3,4,9-tetrahydro-1H-acridine.

Molecular Properties

• Compound Name: 10-(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)-7-isocyano-4a,9a-dimethyl-2,3,4,9-tetrahydro-1H-acridine
• PubChem CID: 140819967
• Molecular Formula: C39H36N2
• Molecular Weight: 532.73 g/mol
• Exact Mass: 532.29
• IUPAC Name: 10-(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)-7-isocyano-4a,9a-dimethyl-2,3,4,9-tetrahydro-1H-acridine
• SMILES: [C-]#[N+]c1ccc2c(c1)CC1(C)CCCCC1(C)N2c1ccc2c(c1)C(C)(C)c1ccc3c(ccc4ccccc43)c1-2
• InChI: InChI=1S/C39H36N2/c1-37(2)33-18-17-30-29-11-7-6-10-25(29)12-15-31(30)36(33)32-16-14-28(23-34(32)37)41-35-19-13-27(40-5)22-26(35)24-38(3)20-8-9-21-39(38,41)4/h6-7,10-19,22-23H,8-9,20-21,24H2,1-4H3
• InChIKey: ALLYOHMFMCFRIZ-UHFFFAOYSA-N
• XLogP: 10.88
• TPSA: 7.60 Ų
• H-Bond Acceptors: 1
• Rotatable Bonds: 1
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	532.73
LogP ≤ 5	10.88
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	1

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 10-(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)-7-isocyano-4a,9a-dimethyl-2,3,4,9-tetrahydro-1H-acridine?

The IUPAC name of 10-(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)-7-isocyano-4a,9a-dimethyl-2,3,4,9-tetrahydro-1H-acridine (CID 140819967) is 10-(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)-7-isocyano-4a,9a-dimethyl-2,3,4,9-tetrahydro-1H-acridine.

What is the SMILES notation for 10-(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)-7-isocyano-4a,9a-dimethyl-2,3,4,9-tetrahydro-1H-acridine?

The canonical SMILES for 10-(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)-7-isocyano-4a,9a-dimethyl-2,3,4,9-tetrahydro-1H-acridine is [C-]#[N+]c1ccc2c(c1)CC1(C)CCCCC1(C)N2c1ccc2c(c1)C(C)(C)c1ccc3c(ccc4ccccc43)c1-2.

What is the InChIKey of 10-(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)-7-isocyano-4a,9a-dimethyl-2,3,4,9-tetrahydro-1H-acridine?

The InChIKey is ALLYOHMFMCFRIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H36N2/c1-37(2)33-18-17-30-29-11-7-6-10-25(29)12-15-31(30)36(33)32-16-14-28(23-34(32)37)41-35-19-13-27(40-5)22-26(35)24-38(3)20-8-9-21-39(38,41)4/h6-7,10-19,22-23H,8-9,20-21,24H2,1-4H3.

What are the key properties of 10-(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)-7-isocyano-4a,9a-dimethyl-2,3,4,9-tetrahydro-1H-acridine?

10-(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)-7-isocyano-4a,9a-dimethyl-2,3,4,9-tetrahydro-1H-acridine has a molecular weight of 532.73 g/mol, XLogP of 10.88, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for 10-(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)-7-isocyano-4a,9a-dimethyl-2,3,4,9-tetrahydro-1H-acridine is sourced from PubChem (CID 140819967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).