3-(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)quinoline

C37H21N — CID 167411808

About 3-(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)quinoline

3-(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)quinoline (PubChem CID 167411808) has the molecular formula C37H21N and a molecular weight of 479.58 g/mol. Its IUPAC name is 3-(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)quinoline.

Molecular Properties

• Compound Name: 3-(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)quinoline
• PubChem CID: 167411808
• Molecular Formula: C37H21N
• Molecular Weight: 479.58 g/mol
• Exact Mass: 479.17
• IUPAC Name: 3-(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)quinoline
• SMILES: c1ccc2ncc(-c3cc4ccc5cccc6c7cccc8ccc9cccc(c(c3)c4c56)c9c87)cc2c1
• InChI: InChI=1S/C37H21N/c1-2-13-33-25(6-1)18-28(21-38-33)27-19-26-17-16-24-8-4-11-30-29-10-3-7-22-14-15-23-9-5-12-31(36(23)34(22)29)32(20-27)37(26)35(24)30/h1-21H/b30-29-,32-31-
• InChIKey: BEBABRKCHUVWTO-IOYDOZLVSA-N
• XLogP: 10.26
• TPSA: 12.89 Ų
• H-Bond Acceptors: 1
• Rotatable Bonds: 1
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	479.58
LogP ≤ 5	10.26
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	1

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-(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)quinoline?

The IUPAC name of 3-(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)quinoline (CID 167411808) is 3-(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)quinoline.

What is the SMILES notation for 3-(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)quinoline?

The canonical SMILES for 3-(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)quinoline is c1ccc2ncc(-c3cc4ccc5cccc6c7cccc8ccc9cccc(c(c3)c4c56)c9c87)cc2c1.

What is the InChIKey of 3-(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)quinoline?

The InChIKey is BEBABRKCHUVWTO-IOYDOZLVSA-N. The full InChI is InChI=1S/C37H21N/c1-2-13-33-25(6-1)18-28(21-38-33)27-19-26-17-16-24-8-4-11-30-29-10-3-7-22-14-15-23-9-5-12-31(36(23)34(22)29)32(20-27)37(26)35(24)30/h1-21H/b30-29-,32-31-.

What are the key properties of 3-(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)quinoline?

3-(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)quinoline has a molecular weight of 479.58 g/mol, XLogP of 10.26, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(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)quinoline is sourced from PubChem (CID 167411808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).