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

C43H30N4 — CID 139567130

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

12-[4-(2,6-dipyridin-2-yl-4-pyridinyl)phenyl]-10,10-dimethyl-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 139567130) has the molecular formula C43H30N4 and a molecular weight of 602.74 g/mol. Its IUPAC name is 12-[4-(2,6-dipyridin-2-yl-4-pyridinyl)phenyl]-10,10-dimethyl-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: 12-[4-(2,6-dipyridin-2-yl-4-pyridinyl)phenyl]-10,10-dimethyl-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: 139567130
• Molecular Formula: C43H30N4
• Molecular Weight: 602.74 g/mol
• Exact Mass: 602.25
• IUPAC Name: 12-[4-(2,6-dipyridin-2-yl-4-pyridinyl)phenyl]-10,10-dimethyl-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(-c4cc(-c5ccccn5)nc(-c5ccccn5)c4)cc3)c21
• InChI: InChI=1S/C43H30N4/c1-43(2)33-14-6-5-13-32(33)42-41(43)39(40-31-12-4-3-11-28(31)21-22-36(40)47-42)29-19-17-27(18-20-29)30-25-37(34-15-7-9-23-44-34)46-38(26-30)35-16-8-10-24-45-35/h3-26H,1-2H3
• InChIKey: RRZAAHKVEGFXTN-UHFFFAOYSA-N
• XLogP: 10.55
• TPSA: 51.56 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	602.74
LogP ≤ 5	10.55
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 12-[4-(2,6-dipyridin-2-yl-4-pyridinyl)phenyl]-10,10-dimethyl-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 12-[4-(2,6-dipyridin-2-yl-4-pyridinyl)phenyl]-10,10-dimethyl-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 139567130) is 12-[4-(2,6-dipyridin-2-yl-4-pyridinyl)phenyl]-10,10-dimethyl-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 12-[4-(2,6-dipyridin-2-yl-4-pyridinyl)phenyl]-10,10-dimethyl-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 12-[4-(2,6-dipyridin-2-yl-4-pyridinyl)phenyl]-10,10-dimethyl-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(-c4cc(-c5ccccn5)nc(-c5ccccn5)c4)cc3)c21.

What is the InChIKey of 12-[4-(2,6-dipyridin-2-yl-4-pyridinyl)phenyl]-10,10-dimethyl-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 RRZAAHKVEGFXTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H30N4/c1-43(2)33-14-6-5-13-32(33)42-41(43)39(40-31-12-4-3-11-28(31)21-22-36(40)47-42)29-19-17-27(18-20-29)30-25-37(34-15-7-9-23-44-34)46-38(26-30)35-16-8-10-24-45-35/h3-26H,1-2H3.

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

12-[4-(2,6-dipyridin-2-yl-4-pyridinyl)phenyl]-10,10-dimethyl-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 602.74 g/mol, XLogP of 10.55, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 12-[4-(2,6-dipyridin-2-yl-4-pyridinyl)phenyl]-10,10-dimethyl-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 139567130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).