10,10-dimethyl-12-[3-(4-quinolin-8-ylphenyl)phenyl]-2-azapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1(13),2,4,6,8,11,14,16,18,20-decaene

C43H30N2 — CID 139567193

About 10,10-dimethyl-12-[3-(4-quinolin-8-ylphenyl)phenyl]-2-azapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1(13),2,4,6,8,11,14,16,18,20-decaene

10,10-dimethyl-12-[3-(4-quinolin-8-ylphenyl)phenyl]-2-azapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1(13),2,4,6,8,11,14,16,18,20-decaene (PubChem CID 139567193) has the molecular formula C43H30N2 and a molecular weight of 574.73 g/mol. Its IUPAC name is 10,10-dimethyl-12-[3-(4-quinolin-8-ylphenyl)phenyl]-2-azapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1(13),2,4,6,8,11,14,16,18,20-decaene.

Molecular Properties

• Compound Name: 10,10-dimethyl-12-[3-(4-quinolin-8-ylphenyl)phenyl]-2-azapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1(13),2,4,6,8,11,14,16,18,20-decaene
• PubChem CID: 139567193
• Molecular Formula: C43H30N2
• Molecular Weight: 574.73 g/mol
• Exact Mass: 574.24
• IUPAC Name: 10,10-dimethyl-12-[3-(4-quinolin-8-ylphenyl)phenyl]-2-azapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1(13),2,4,6,8,11,14,16,18,20-decaene
• SMILES: CC1(C)c2ccccc2-c2nc3ccc4ccccc4c3c(-c3cccc(-c4ccc(-c5cccc6cccnc56)cc4)c3)c21
• InChI: InChI=1S/C43H30N2/c1-43(2)36-18-6-5-16-35(36)42-40(43)38(39-33-15-4-3-10-28(33)23-24-37(39)45-42)32-13-7-12-31(26-32)27-19-21-29(22-20-27)34-17-8-11-30-14-9-25-44-41(30)34/h3-26H,1-2H3
• InChIKey: YXNDUWVBJZSZNL-UHFFFAOYSA-N
• XLogP: 11.24
• TPSA: 25.78 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 3
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	574.73
LogP ≤ 5	11.24
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 10,10-dimethyl-12-[3-(4-quinolin-8-ylphenyl)phenyl]-2-azapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1(13),2,4,6,8,11,14,16,18,20-decaene?

The IUPAC name of 10,10-dimethyl-12-[3-(4-quinolin-8-ylphenyl)phenyl]-2-azapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1(13),2,4,6,8,11,14,16,18,20-decaene (CID 139567193) is 10,10-dimethyl-12-[3-(4-quinolin-8-ylphenyl)phenyl]-2-azapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1(13),2,4,6,8,11,14,16,18,20-decaene.

What is the SMILES notation for 10,10-dimethyl-12-[3-(4-quinolin-8-ylphenyl)phenyl]-2-azapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1(13),2,4,6,8,11,14,16,18,20-decaene?

The canonical SMILES for 10,10-dimethyl-12-[3-(4-quinolin-8-ylphenyl)phenyl]-2-azapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1(13),2,4,6,8,11,14,16,18,20-decaene is CC1(C)c2ccccc2-c2nc3ccc4ccccc4c3c(-c3cccc(-c4ccc(-c5cccc6cccnc56)cc4)c3)c21.

What is the InChIKey of 10,10-dimethyl-12-[3-(4-quinolin-8-ylphenyl)phenyl]-2-azapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1(13),2,4,6,8,11,14,16,18,20-decaene?

The InChIKey is YXNDUWVBJZSZNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H30N2/c1-43(2)36-18-6-5-16-35(36)42-40(43)38(39-33-15-4-3-10-28(33)23-24-37(39)45-42)32-13-7-12-31(26-32)27-19-21-29(22-20-27)34-17-8-11-30-14-9-25-44-41(30)34/h3-26H,1-2H3.

What are the key properties of 10,10-dimethyl-12-[3-(4-quinolin-8-ylphenyl)phenyl]-2-azapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1(13),2,4,6,8,11,14,16,18,20-decaene?

10,10-dimethyl-12-[3-(4-quinolin-8-ylphenyl)phenyl]-2-azapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1(13),2,4,6,8,11,14,16,18,20-decaene has a molecular weight of 574.73 g/mol, XLogP of 11.24, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 10,10-dimethyl-12-[3-(4-quinolin-8-ylphenyl)phenyl]-2-azapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1(13),2,4,6,8,11,14,16,18,20-decaene is sourced from PubChem (CID 139567193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).