5-[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-pyridinyl]-2,3-diphenylpyrazine

C49H29N3 — CID 167412039

About 5-[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-pyridinyl]-2,3-diphenylpyrazine

5-[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-pyridinyl]-2,3-diphenylpyrazine (PubChem CID 167412039) has the molecular formula C49H29N3 and a molecular weight of 659.79 g/mol. Its IUPAC name is 5-[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-pyridinyl]-2,3-diphenylpyrazine.

Molecular Properties

• Compound Name: 5-[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-pyridinyl]-2,3-diphenylpyrazine
• PubChem CID: 167412039
• Molecular Formula: C49H29N3
• Molecular Weight: 659.79 g/mol
• Exact Mass: 659.24
• IUPAC Name: 5-[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-pyridinyl]-2,3-diphenylpyrazine
• SMILES: c1ccc(-c2ncc(-c3ccc(-c4cc5ccc6cccc7c8cccc9ccc%10cccc(c(c4)c5c67)c%10c98)cn3)nc2-c2ccccc2)cc1
• InChI: InChI=1S/C49H29N3/c1-3-10-33(11-4-1)48-49(34-12-5-2-6-13-34)52-43(29-51-48)42-25-24-36(28-50-42)37-26-35-23-22-32-15-8-18-39-38-17-7-14-30-20-21-31-16-9-19-40(46(31)44(30)38)41(27-37)47(35)45(32)39/h1-29H/b39-38-,41-40-
• InChIKey: XYIHWBSGZXCEEJ-JZDQSOLYSA-N
• XLogP: 12.90
• TPSA: 38.67 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 4
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	659.79
LogP ≤ 5	12.90
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 5-[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-pyridinyl]-2,3-diphenylpyrazine?

The IUPAC name of 5-[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-pyridinyl]-2,3-diphenylpyrazine (CID 167412039) is 5-[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-pyridinyl]-2,3-diphenylpyrazine.

What is the SMILES notation for 5-[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-pyridinyl]-2,3-diphenylpyrazine?

The canonical SMILES for 5-[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-pyridinyl]-2,3-diphenylpyrazine is c1ccc(-c2ncc(-c3ccc(-c4cc5ccc6cccc7c8cccc9ccc%10cccc(c(c4)c5c67)c%10c98)cn3)nc2-c2ccccc2)cc1.

What is the InChIKey of 5-[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-pyridinyl]-2,3-diphenylpyrazine?

The InChIKey is XYIHWBSGZXCEEJ-JZDQSOLYSA-N. The full InChI is InChI=1S/C49H29N3/c1-3-10-33(11-4-1)48-49(34-12-5-2-6-13-34)52-43(29-51-48)42-25-24-36(28-50-42)37-26-35-23-22-32-15-8-18-39-38-17-7-14-30-20-21-31-16-9-19-40(46(31)44(30)38)41(27-37)47(35)45(32)39/h1-29H/b39-38-,41-40-.

What are the key properties of 5-[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-pyridinyl]-2,3-diphenylpyrazine?

5-[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-pyridinyl]-2,3-diphenylpyrazine has a molecular weight of 659.79 g/mol, XLogP of 12.90, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[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-pyridinyl]-2,3-diphenylpyrazine is sourced from PubChem (CID 167412039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).