3-[2-(4-heptacyclo[12.10.2.26,9.02,7.08,13.018,26.021,25]octacosa-1(24),2(7),3,5,8,10,12,14,16,18(26),19,21(25),22,27-tetradecaenyl)pyrimidin-5-yl]quinoline

C41H23N3 — CID 167411264

About 3-[2-(4-heptacyclo[12.10.2.26,9.02,7.08,13.018,26.021,25]octacosa-1(24),2(7),3,5,8,10,12,14,16,18(26),19,21(25),22,27-tetradecaenyl)pyrimidin-5-yl]quinoline

3-[2-(4-heptacyclo[12.10.2.26,9.02,7.08,13.018,26.021,25]octacosa-1(24),2(7),3,5,8,10,12,14,16,18(26),19,21(25),22,27-tetradecaenyl)pyrimidin-5-yl]quinoline (PubChem CID 167411264) has the molecular formula C41H23N3 and a molecular weight of 557.66 g/mol. Its IUPAC name is 3-[2-(4-heptacyclo[12.10.2.26,9.02,7.08,13.018,26.021,25]octacosa-1(24),2(7),3,5,8,10,12,14,16,18(26),19,21(25),22,27-tetradecaenyl)pyrimidin-5-yl]quinoline.

Molecular Properties

• Compound Name: 3-[2-(4-heptacyclo[12.10.2.26,9.02,7.08,13.018,26.021,25]octacosa-1(24),2(7),3,5,8,10,12,14,16,18(26),19,21(25),22,27-tetradecaenyl)pyrimidin-5-yl]quinoline
• PubChem CID: 167411264
• Molecular Formula: C41H23N3
• Molecular Weight: 557.66 g/mol
• Exact Mass: 557.19
• IUPAC Name: 3-[2-(4-heptacyclo[12.10.2.26,9.02,7.08,13.018,26.021,25]octacosa-1(24),2(7),3,5,8,10,12,14,16,18(26),19,21(25),22,27-tetradecaenyl)pyrimidin-5-yl]quinoline
• SMILES: c1ccc2ncc(-c3cnc(-c4cc5ccc6cccc7c8cccc9ccc%10cccc(c(c4)c5c67)c%10c98)nc3)cc2c1
• InChI: InChI=1S/C41H23N3/c1-2-13-36-27(6-1)18-30(21-42-36)31-22-43-41(44-23-31)29-19-28-17-16-26-8-4-11-33-32-10-3-7-24-14-15-25-9-5-12-34(39(25)37(24)32)35(20-29)40(28)38(26)33/h1-23H/b33-32-,35-34-
• InChIKey: DFOJHJAGPCTKRH-ACCGTFPRSA-N
• XLogP: 10.72
• TPSA: 38.67 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 2
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	557.66
LogP ≤ 5	10.72
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[2-(4-heptacyclo[12.10.2.26,9.02,7.08,13.018,26.021,25]octacosa-1(24),2(7),3,5,8,10,12,14,16,18(26),19,21(25),22,27-tetradecaenyl)pyrimidin-5-yl]quinoline?

The IUPAC name of 3-[2-(4-heptacyclo[12.10.2.26,9.02,7.08,13.018,26.021,25]octacosa-1(24),2(7),3,5,8,10,12,14,16,18(26),19,21(25),22,27-tetradecaenyl)pyrimidin-5-yl]quinoline (CID 167411264) is 3-[2-(4-heptacyclo[12.10.2.26,9.02,7.08,13.018,26.021,25]octacosa-1(24),2(7),3,5,8,10,12,14,16,18(26),19,21(25),22,27-tetradecaenyl)pyrimidin-5-yl]quinoline.

What is the SMILES notation for 3-[2-(4-heptacyclo[12.10.2.26,9.02,7.08,13.018,26.021,25]octacosa-1(24),2(7),3,5,8,10,12,14,16,18(26),19,21(25),22,27-tetradecaenyl)pyrimidin-5-yl]quinoline?

The canonical SMILES for 3-[2-(4-heptacyclo[12.10.2.26,9.02,7.08,13.018,26.021,25]octacosa-1(24),2(7),3,5,8,10,12,14,16,18(26),19,21(25),22,27-tetradecaenyl)pyrimidin-5-yl]quinoline is c1ccc2ncc(-c3cnc(-c4cc5ccc6cccc7c8cccc9ccc%10cccc(c(c4)c5c67)c%10c98)nc3)cc2c1.

What is the InChIKey of 3-[2-(4-heptacyclo[12.10.2.26,9.02,7.08,13.018,26.021,25]octacosa-1(24),2(7),3,5,8,10,12,14,16,18(26),19,21(25),22,27-tetradecaenyl)pyrimidin-5-yl]quinoline?

The InChIKey is DFOJHJAGPCTKRH-ACCGTFPRSA-N. The full InChI is InChI=1S/C41H23N3/c1-2-13-36-27(6-1)18-30(21-42-36)31-22-43-41(44-23-31)29-19-28-17-16-26-8-4-11-33-32-10-3-7-24-14-15-25-9-5-12-34(39(25)37(24)32)35(20-29)40(28)38(26)33/h1-23H/b33-32-,35-34-.

What are the key properties of 3-[2-(4-heptacyclo[12.10.2.26,9.02,7.08,13.018,26.021,25]octacosa-1(24),2(7),3,5,8,10,12,14,16,18(26),19,21(25),22,27-tetradecaenyl)pyrimidin-5-yl]quinoline?

3-[2-(4-heptacyclo[12.10.2.26,9.02,7.08,13.018,26.021,25]octacosa-1(24),2(7),3,5,8,10,12,14,16,18(26),19,21(25),22,27-tetradecaenyl)pyrimidin-5-yl]quinoline has a molecular weight of 557.66 g/mol, XLogP of 10.72, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[2-(4-heptacyclo[12.10.2.26,9.02,7.08,13.018,26.021,25]octacosa-1(24),2(7),3,5,8,10,12,14,16,18(26),19,21(25),22,27-tetradecaenyl)pyrimidin-5-yl]quinoline is sourced from PubChem (CID 167411264), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).