10,10-dimethyl-12-[4-(6-pyridin-4-ylpyren-1-yl)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

C49H32N2 — CID 139567131

About 10,10-dimethyl-12-[4-(6-pyridin-4-ylpyren-1-yl)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-[4-(6-pyridin-4-ylpyren-1-yl)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 139567131) has the molecular formula C49H32N2 and a molecular weight of 648.81 g/mol. Its IUPAC name is 10,10-dimethyl-12-[4-(6-pyridin-4-ylpyren-1-yl)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-[4-(6-pyridin-4-ylpyren-1-yl)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: 139567131
• Molecular Formula: C49H32N2
• Molecular Weight: 648.81 g/mol
• Exact Mass: 648.26
• IUPAC Name: 10,10-dimethyl-12-[4-(6-pyridin-4-ylpyren-1-yl)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(-c3ccc(-c4ccc5ccc6c(-c7ccncc7)ccc7ccc4c5c76)cc3)c21
• InChI: InChI=1S/C49H32N2/c1-49(2)41-10-6-5-9-40(41)48-47(49)45(46-37-8-4-3-7-29(37)19-24-42(46)51-48)34-13-11-30(12-14-34)35-20-15-32-18-23-39-36(31-25-27-50-28-26-31)21-16-33-17-22-38(35)43(32)44(33)39/h3-28H,1-2H3
• InChIKey: GCGSQVYYQIGRMP-UHFFFAOYSA-N
• XLogP: 12.99
• TPSA: 25.78 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 3
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	648.81
LogP ≤ 5	12.99
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-[4-(6-pyridin-4-ylpyren-1-yl)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-[4-(6-pyridin-4-ylpyren-1-yl)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 139567131) is 10,10-dimethyl-12-[4-(6-pyridin-4-ylpyren-1-yl)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-[4-(6-pyridin-4-ylpyren-1-yl)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-[4-(6-pyridin-4-ylpyren-1-yl)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(-c3ccc(-c4ccc5ccc6c(-c7ccncc7)ccc7ccc4c5c76)cc3)c21.

What is the InChIKey of 10,10-dimethyl-12-[4-(6-pyridin-4-ylpyren-1-yl)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 GCGSQVYYQIGRMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C49H32N2/c1-49(2)41-10-6-5-9-40(41)48-47(49)45(46-37-8-4-3-7-29(37)19-24-42(46)51-48)34-13-11-30(12-14-34)35-20-15-32-18-23-39-36(31-25-27-50-28-26-31)21-16-33-17-22-38(35)43(32)44(33)39/h3-28H,1-2H3.

What are the key properties of 10,10-dimethyl-12-[4-(6-pyridin-4-ylpyren-1-yl)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-[4-(6-pyridin-4-ylpyren-1-yl)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 648.81 g/mol, XLogP of 12.99, 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-[4-(6-pyridin-4-ylpyren-1-yl)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 139567131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).