5-(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)-2-(1-methyl-2-phenyl-1H-inden-5-yl)pyridine

C49H31N — CID 167412728

About 5-(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)-2-(1-methyl-2-phenyl-1H-inden-5-yl)pyridine

5-(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)-2-(1-methyl-2-phenyl-1H-inden-5-yl)pyridine (PubChem CID 167412728) has the molecular formula C49H31N and a molecular weight of 633.79 g/mol. Its IUPAC name is 5-(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)-2-(1-methyl-2-phenyl-1H-inden-5-yl)pyridine.

Molecular Properties

• Compound Name: 5-(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)-2-(1-methyl-2-phenyl-1H-inden-5-yl)pyridine
• PubChem CID: 167412728
• Molecular Formula: C49H31N
• Molecular Weight: 633.79 g/mol
• Exact Mass: 633.25
• IUPAC Name: 5-(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)-2-(1-methyl-2-phenyl-1H-inden-5-yl)pyridine
• SMILES: CC1C(c2ccccc2)=Cc2cc(-c3ccc(-c4cc5ccc6cccc7c8cccc9ccc%10cccc(c(c4)c5c67)c%10c98)cn3)ccc21
• InChI: InChI=1S/C49H31N/c1-29-39-22-20-34(24-38(39)27-43(29)30-8-3-2-4-9-30)45-23-21-36(28-50-45)37-25-35-19-18-33-11-6-14-41-40-13-5-10-31-16-17-32-12-7-15-42(48(32)46(31)40)44(26-37)49(35)47(33)41/h2-29H,1H3/b41-40-,44-42-
• InChIKey: IMIRJAYTEPQDCH-DIDWMREKSA-N
• XLogP: 13.43
• TPSA: 12.89 Ų
• H-Bond Acceptors: 1
• Rotatable Bonds: 3
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	633.79
LogP ≤ 5	13.43
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	1

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-(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)-2-(1-methyl-2-phenyl-1H-inden-5-yl)pyridine?

The IUPAC name of 5-(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)-2-(1-methyl-2-phenyl-1H-inden-5-yl)pyridine (CID 167412728) is 5-(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)-2-(1-methyl-2-phenyl-1H-inden-5-yl)pyridine.

What is the SMILES notation for 5-(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)-2-(1-methyl-2-phenyl-1H-inden-5-yl)pyridine?

The canonical SMILES for 5-(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)-2-(1-methyl-2-phenyl-1H-inden-5-yl)pyridine is CC1C(c2ccccc2)=Cc2cc(-c3ccc(-c4cc5ccc6cccc7c8cccc9ccc%10cccc(c(c4)c5c67)c%10c98)cn3)ccc21.

What is the InChIKey of 5-(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)-2-(1-methyl-2-phenyl-1H-inden-5-yl)pyridine?

The InChIKey is IMIRJAYTEPQDCH-DIDWMREKSA-N. The full InChI is InChI=1S/C49H31N/c1-29-39-22-20-34(24-38(39)27-43(29)30-8-3-2-4-9-30)45-23-21-36(28-50-45)37-25-35-19-18-33-11-6-14-41-40-13-5-10-31-16-17-32-12-7-15-42(48(32)46(31)40)44(26-37)49(35)47(33)41/h2-29H,1H3/b41-40-,44-42-.

What are the key properties of 5-(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)-2-(1-methyl-2-phenyl-1H-inden-5-yl)pyridine?

5-(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)-2-(1-methyl-2-phenyl-1H-inden-5-yl)pyridine has a molecular weight of 633.79 g/mol, XLogP of 13.43, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for 5-(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)-2-(1-methyl-2-phenyl-1H-inden-5-yl)pyridine is sourced from PubChem (CID 167412728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).