5-[4-[4-(19-hexacyclo[12.10.2.02,7.08,13.018,26.021,25]hexacosa-1(24),2,4,6,8,10,12,14(26),15,17,19,21(25),22-tridecaenyl)phenyl]naphthalen-1-yl]-2,3-diphenylpyrazine

C58H36N2 — CID 167412038

About 5-[4-[4-(19-hexacyclo[12.10.2.02,7.08,13.018,26.021,25]hexacosa-1(24),2,4,6,8,10,12,14(26),15,17,19,21(25),22-tridecaenyl)phenyl]naphthalen-1-yl]-2,3-diphenylpyrazine

5-[4-[4-(19-hexacyclo[12.10.2.02,7.08,13.018,26.021,25]hexacosa-1(24),2,4,6,8,10,12,14(26),15,17,19,21(25),22-tridecaenyl)phenyl]naphthalen-1-yl]-2,3-diphenylpyrazine (PubChem CID 167412038) has the molecular formula C58H36N2 and a molecular weight of 760.94 g/mol. Its IUPAC name is 5-[4-[4-(19-hexacyclo[12.10.2.02,7.08,13.018,26.021,25]hexacosa-1(24),2,4,6,8,10,12,14(26),15,17,19,21(25),22-tridecaenyl)phenyl]naphthalen-1-yl]-2,3-diphenylpyrazine.

Molecular Properties

• Compound Name: 5-[4-[4-(19-hexacyclo[12.10.2.02,7.08,13.018,26.021,25]hexacosa-1(24),2,4,6,8,10,12,14(26),15,17,19,21(25),22-tridecaenyl)phenyl]naphthalen-1-yl]-2,3-diphenylpyrazine
• PubChem CID: 167412038
• Molecular Formula: C58H36N2
• Molecular Weight: 760.94 g/mol
• Exact Mass: 760.29
• IUPAC Name: 5-[4-[4-(19-hexacyclo[12.10.2.02,7.08,13.018,26.021,25]hexacosa-1(24),2,4,6,8,10,12,14(26),15,17,19,21(25),22-tridecaenyl)phenyl]naphthalen-1-yl]-2,3-diphenylpyrazine
• SMILES: c1ccc(-c2ncc(-c3ccc(-c4ccc(-c5cc6cccc7c8ccccc8c8ccccc8c8cccc5c8c67)cc4)c4ccccc34)nc2-c2ccccc2)cc1
• InChI: InChI=1S/C58H36N2/c1-3-15-39(16-4-1)57-58(40-17-5-2-6-18-40)60-54(36-59-57)49-34-33-42(43-20-7-10-23-46(43)49)37-29-31-38(32-30-37)53-35-41-19-13-26-50-47-24-11-8-21-44(47)45-22-9-12-25-48(45)51-27-14-28-52(53)56(51)55(41)50/h1-36H/b45-44-,50-47-,51-48-
• InChIKey: SVJNZMCTPAFPPK-CXNSRDLISA-N
• XLogP: 15.73
• TPSA: 25.78 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 5
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	760.94
LogP ≤ 5	15.73
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-[4-[4-(19-hexacyclo[12.10.2.02,7.08,13.018,26.021,25]hexacosa-1(24),2,4,6,8,10,12,14(26),15,17,19,21(25),22-tridecaenyl)phenyl]naphthalen-1-yl]-2,3-diphenylpyrazine?

The IUPAC name of 5-[4-[4-(19-hexacyclo[12.10.2.02,7.08,13.018,26.021,25]hexacosa-1(24),2,4,6,8,10,12,14(26),15,17,19,21(25),22-tridecaenyl)phenyl]naphthalen-1-yl]-2,3-diphenylpyrazine (CID 167412038) is 5-[4-[4-(19-hexacyclo[12.10.2.02,7.08,13.018,26.021,25]hexacosa-1(24),2,4,6,8,10,12,14(26),15,17,19,21(25),22-tridecaenyl)phenyl]naphthalen-1-yl]-2,3-diphenylpyrazine.

What is the SMILES notation for 5-[4-[4-(19-hexacyclo[12.10.2.02,7.08,13.018,26.021,25]hexacosa-1(24),2,4,6,8,10,12,14(26),15,17,19,21(25),22-tridecaenyl)phenyl]naphthalen-1-yl]-2,3-diphenylpyrazine?

The canonical SMILES for 5-[4-[4-(19-hexacyclo[12.10.2.02,7.08,13.018,26.021,25]hexacosa-1(24),2,4,6,8,10,12,14(26),15,17,19,21(25),22-tridecaenyl)phenyl]naphthalen-1-yl]-2,3-diphenylpyrazine is c1ccc(-c2ncc(-c3ccc(-c4ccc(-c5cc6cccc7c8ccccc8c8ccccc8c8cccc5c8c67)cc4)c4ccccc34)nc2-c2ccccc2)cc1.

What is the InChIKey of 5-[4-[4-(19-hexacyclo[12.10.2.02,7.08,13.018,26.021,25]hexacosa-1(24),2,4,6,8,10,12,14(26),15,17,19,21(25),22-tridecaenyl)phenyl]naphthalen-1-yl]-2,3-diphenylpyrazine?

The InChIKey is SVJNZMCTPAFPPK-CXNSRDLISA-N. The full InChI is InChI=1S/C58H36N2/c1-3-15-39(16-4-1)57-58(40-17-5-2-6-18-40)60-54(36-59-57)49-34-33-42(43-20-7-10-23-46(43)49)37-29-31-38(32-30-37)53-35-41-19-13-26-50-47-24-11-8-21-44(47)45-22-9-12-25-48(45)51-27-14-28-52(53)56(51)55(41)50/h1-36H/b45-44-,50-47-,51-48-.

What are the key properties of 5-[4-[4-(19-hexacyclo[12.10.2.02,7.08,13.018,26.021,25]hexacosa-1(24),2,4,6,8,10,12,14(26),15,17,19,21(25),22-tridecaenyl)phenyl]naphthalen-1-yl]-2,3-diphenylpyrazine?

5-[4-[4-(19-hexacyclo[12.10.2.02,7.08,13.018,26.021,25]hexacosa-1(24),2,4,6,8,10,12,14(26),15,17,19,21(25),22-tridecaenyl)phenyl]naphthalen-1-yl]-2,3-diphenylpyrazine has a molecular weight of 760.94 g/mol, XLogP of 15.73, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[4-[4-(19-hexacyclo[12.10.2.02,7.08,13.018,26.021,25]hexacosa-1(24),2,4,6,8,10,12,14(26),15,17,19,21(25),22-tridecaenyl)phenyl]naphthalen-1-yl]-2,3-diphenylpyrazine is sourced from PubChem (CID 167412038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).