5-(9,9-dimethyl-6-hexacyclo[13.6.2.02,10.03,8.012,22.019,23]tricosa-1(22),2(10),3(8),4,6,11,13,15(23),16,18,20-undecaenyl)-2-pyridin-3-ylpyridine

C35H24N2 — CID 58219955

About 5-(9,9-dimethyl-6-hexacyclo[13.6.2.02,10.03,8.012,22.019,23]tricosa-1(22),2(10),3(8),4,6,11,13,15(23),16,18,20-undecaenyl)-2-pyridin-3-ylpyridine

5-(9,9-dimethyl-6-hexacyclo[13.6.2.02,10.03,8.012,22.019,23]tricosa-1(22),2(10),3(8),4,6,11,13,15(23),16,18,20-undecaenyl)-2-pyridin-3-ylpyridine (PubChem CID 58219955) has the molecular formula C35H24N2 and a molecular weight of 472.59 g/mol. Its IUPAC name is 5-(9,9-dimethyl-6-hexacyclo[13.6.2.02,10.03,8.012,22.019,23]tricosa-1(22),2(10),3(8),4,6,11,13,15(23),16,18,20-undecaenyl)-2-pyridin-3-ylpyridine.

Molecular Properties

• Compound Name: 5-(9,9-dimethyl-6-hexacyclo[13.6.2.02,10.03,8.012,22.019,23]tricosa-1(22),2(10),3(8),4,6,11,13,15(23),16,18,20-undecaenyl)-2-pyridin-3-ylpyridine
• PubChem CID: 58219955
• Molecular Formula: C35H24N2
• Molecular Weight: 472.59 g/mol
• Exact Mass: 472.19
• IUPAC Name: 5-(9,9-dimethyl-6-hexacyclo[13.6.2.02,10.03,8.012,22.019,23]tricosa-1(22),2(10),3(8),4,6,11,13,15(23),16,18,20-undecaenyl)-2-pyridin-3-ylpyridine
• SMILES: CC1(C)c2cc(-c3ccc(-c4cccnc4)nc3)ccc2-c2c1cc1ccc3cccc4ccc2c1c34
• InChI: InChI=1S/C35H24N2/c1-35(2)29-17-23(25-12-15-31(37-20-25)26-7-4-16-36-19-26)11-13-27(29)34-28-14-10-22-6-3-5-21-8-9-24(18-30(34)35)33(28)32(21)22/h3-20H,1-2H3
• InChIKey: JJHROWSEXGZPKA-UHFFFAOYSA-N
• XLogP: 9.01
• TPSA: 25.78 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 2
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	472.59
LogP ≤ 5	9.01
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 5-(9,9-dimethyl-6-hexacyclo[13.6.2.02,10.03,8.012,22.019,23]tricosa-1(22),2(10),3(8),4,6,11,13,15(23),16,18,20-undecaenyl)-2-pyridin-3-ylpyridine?

The IUPAC name of 5-(9,9-dimethyl-6-hexacyclo[13.6.2.02,10.03,8.012,22.019,23]tricosa-1(22),2(10),3(8),4,6,11,13,15(23),16,18,20-undecaenyl)-2-pyridin-3-ylpyridine (CID 58219955) is 5-(9,9-dimethyl-6-hexacyclo[13.6.2.02,10.03,8.012,22.019,23]tricosa-1(22),2(10),3(8),4,6,11,13,15(23),16,18,20-undecaenyl)-2-pyridin-3-ylpyridine.

What is the SMILES notation for 5-(9,9-dimethyl-6-hexacyclo[13.6.2.02,10.03,8.012,22.019,23]tricosa-1(22),2(10),3(8),4,6,11,13,15(23),16,18,20-undecaenyl)-2-pyridin-3-ylpyridine?

The canonical SMILES for 5-(9,9-dimethyl-6-hexacyclo[13.6.2.02,10.03,8.012,22.019,23]tricosa-1(22),2(10),3(8),4,6,11,13,15(23),16,18,20-undecaenyl)-2-pyridin-3-ylpyridine is CC1(C)c2cc(-c3ccc(-c4cccnc4)nc3)ccc2-c2c1cc1ccc3cccc4ccc2c1c34.

What is the InChIKey of 5-(9,9-dimethyl-6-hexacyclo[13.6.2.02,10.03,8.012,22.019,23]tricosa-1(22),2(10),3(8),4,6,11,13,15(23),16,18,20-undecaenyl)-2-pyridin-3-ylpyridine?

The InChIKey is JJHROWSEXGZPKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H24N2/c1-35(2)29-17-23(25-12-15-31(37-20-25)26-7-4-16-36-19-26)11-13-27(29)34-28-14-10-22-6-3-5-21-8-9-24(18-30(34)35)33(28)32(21)22/h3-20H,1-2H3.

What are the key properties of 5-(9,9-dimethyl-6-hexacyclo[13.6.2.02,10.03,8.012,22.019,23]tricosa-1(22),2(10),3(8),4,6,11,13,15(23),16,18,20-undecaenyl)-2-pyridin-3-ylpyridine?

5-(9,9-dimethyl-6-hexacyclo[13.6.2.02,10.03,8.012,22.019,23]tricosa-1(22),2(10),3(8),4,6,11,13,15(23),16,18,20-undecaenyl)-2-pyridin-3-ylpyridine has a molecular weight of 472.59 g/mol, XLogP of 9.01, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 5-(9,9-dimethyl-6-hexacyclo[13.6.2.02,10.03,8.012,22.019,23]tricosa-1(22),2(10),3(8),4,6,11,13,15(23),16,18,20-undecaenyl)-2-pyridin-3-ylpyridine is sourced from PubChem (CID 58219955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).