5-[4-[4-(6-hexacyclo[12.10.2.02,7.08,13.018,26.021,25]hexacosa-1(24),2(7),3,5,8,10,12,14,16,18(26),19,21(25),22-tridecaenyl)naphthalen-1-yl]phenyl]-2,3-diphenylpyrazine

C58H36N2 — CID 167410449

IUPAC5-[4-[4-(6-hexacyclo[12.10.2.02,7.08,13.018,26.021,25]hexacosa-1(24),2(7),3,5,8,10,12,14,16,18(26),19,21(25),22-tridecaenyl)naphthalen-1-yl]phenyl]-2,3-diphenylpyrazine
SMILESc1ccc(-c2ncc(-c3ccc(-c4ccc(-c5cccc6c7cccc8ccc9cccc(c%10ccccc%10c56)c9c87)c5ccccc45)cc3)nc2-c2ccccc2)cc1
InChIInChI=1S/C58H36N2/c1-3-14-41(15-4-1)57-58(42-16-5-2-6-17-42)60-53(36-59-57)38-30-28-37(29-31-38)43-34-35-47(45-21-8-7-20-44(43)45)50-26-13-27-52-51-25-12-19-40-33-32-39-18-11-24-48(54(39)55(40)51)46-22-9-10-23-49(46)56(50)52/h1-36H/b48-46-,52-51-,56-49-
InChIKeyMWLOGTNWVLTSFS-GRKZIPQDSA-N
MW760.94 g/mol
LogP15.73
Rot. Bonds5

About 5-[4-[4-(6-hexacyclo[12.10.2.02,7.08,13.018,26.021,25]hexacosa-1(24),2(7),3,5,8,10,12,14,16,18(26),19,21(25),22-tridecaenyl)naphthalen-1-yl]phenyl]-2,3-diphenylpyrazine

5-[4-[4-(6-hexacyclo[12.10.2.02,7.08,13.018,26.021,25]hexacosa-1(24),2(7),3,5,8,10,12,14,16,18(26),19,21(25),22-tridecaenyl)naphthalen-1-yl]phenyl]-2,3-diphenylpyrazine (PubChem CID 167410449) has the molecular formula C58H36N2 and a molecular weight of 760.94 g/mol. Its IUPAC name is 5-[4-[4-(6-hexacyclo[12.10.2.02,7.08,13.018,26.021,25]hexacosa-1(24),2(7),3,5,8,10,12,14,16,18(26),19,21(25),22-tridecaenyl)naphthalen-1-yl]phenyl]-2,3-diphenylpyrazine.

Molecular Properties

Compound Name5-[4-[4-(6-hexacyclo[12.10.2.02,7.08,13.018,26.021,25]hexacosa-1(24),2(7),3,5,8,10,12,14,16,18(26),19,21(25),22-tridecaenyl)naphthalen-1-yl]phenyl]-2,3-diphenylpyrazine
PubChem CID167410449
Molecular FormulaC58H36N2
Molecular Weight760.94 g/mol
Exact Mass760.29
IUPAC Name5-[4-[4-(6-hexacyclo[12.10.2.02,7.08,13.018,26.021,25]hexacosa-1(24),2(7),3,5,8,10,12,14,16,18(26),19,21(25),22-tridecaenyl)naphthalen-1-yl]phenyl]-2,3-diphenylpyrazine
SMILESc1ccc(-c2ncc(-c3ccc(-c4ccc(-c5cccc6c7cccc8ccc9cccc(c%10ccccc%10c56)c9c87)c5ccccc45)cc3)nc2-c2ccccc2)cc1
InChIInChI=1S/C58H36N2/c1-3-14-41(15-4-1)57-58(42-16-5-2-6-17-42)60-53(36-59-57)38-30-28-37(29-31-38)43-34-35-47(45-21-8-7-20-44(43)45)50-26-13-27-52-51-25-12-19-40-33-32-39-18-11-24-48(54(39)55(40)51)46-22-9-10-23-49(46)56(50)52/h1-36H/b48-46-,52-51-,56-49-
InChIKeyMWLOGTNWVLTSFS-GRKZIPQDSA-N
XLogP15.73
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms60
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500760.94
LogP ≤ 515.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 5-[4-[4-(6-hexacyclo[12.10.2.02,7.08,13.018,26.021,25]hexacosa-1(24),2(7),3,5,8,10,12,14,16,18(26),19,21(25),22-tridecaenyl)naphthalen-1-yl]phenyl]-2,3-diphenylpyrazine with MolForge

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Related Compounds

5-[4-[4-(16-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)naphthalen-1-yl]phenyl]-2,3-diphenylpyrazine
CID 167410999
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
2,3-diphenyl-5-(4-phenylphenyl)pyrazine
CID 58991364
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
5-[4-[6-[5-(5-methylphenanthren-4-yl)phenanthren-2-yl]naphthalen-2-yl]phenyl]-2,3-diphenylpyrazine
CID 167411991
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)pyrimidin-2-yl]-2,3-diphenylpyrazine
CID 167411909
1-[4-(4-phenylphenyl)naphthalen-1-yl]pyrene
CID 156656874
3,5-diphenyl-2-spiro[benzo[b]fluorene-11,9'-fluorene]-2'-ylpyrazine
CID 129264516
1-[4-naphthalen-1-yl-3-(3-phenyl-4-pyren-1-ylphenyl)phenyl]pyrene
CID 169303234
3-(9,9-dimethylfluoren-2-yl)-5-phenyl-2-(3-triphenylen-2-ylphenyl)pyrazine
CID 129174060
2-[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)naphthalen-1-yl]phenyl]-4-phenylquinazoline
CID 167410894
1-(2-phenyl-5-pyren-1-ylphenyl)pyrene
CID 156656853

Frequently Asked Questions

What is the IUPAC name of 5-[4-[4-(6-hexacyclo[12.10.2.02,7.08,13.018,26.021,25]hexacosa-1(24),2(7),3,5,8,10,12,14,16,18(26),19,21(25),22-tridecaenyl)naphthalen-1-yl]phenyl]-2,3-diphenylpyrazine?
The IUPAC name of 5-[4-[4-(6-hexacyclo[12.10.2.02,7.08,13.018,26.021,25]hexacosa-1(24),2(7),3,5,8,10,12,14,16,18(26),19,21(25),22-tridecaenyl)naphthalen-1-yl]phenyl]-2,3-diphenylpyrazine (CID 167410449) is 5-[4-[4-(6-hexacyclo[12.10.2.02,7.08,13.018,26.021,25]hexacosa-1(24),2(7),3,5,8,10,12,14,16,18(26),19,21(25),22-tridecaenyl)naphthalen-1-yl]phenyl]-2,3-diphenylpyrazine.
What is the SMILES notation for 5-[4-[4-(6-hexacyclo[12.10.2.02,7.08,13.018,26.021,25]hexacosa-1(24),2(7),3,5,8,10,12,14,16,18(26),19,21(25),22-tridecaenyl)naphthalen-1-yl]phenyl]-2,3-diphenylpyrazine?
The canonical SMILES for 5-[4-[4-(6-hexacyclo[12.10.2.02,7.08,13.018,26.021,25]hexacosa-1(24),2(7),3,5,8,10,12,14,16,18(26),19,21(25),22-tridecaenyl)naphthalen-1-yl]phenyl]-2,3-diphenylpyrazine is c1ccc(-c2ncc(-c3ccc(-c4ccc(-c5cccc6c7cccc8ccc9cccc(c%10ccccc%10c56)c9c87)c5ccccc45)cc3)nc2-c2ccccc2)cc1.
What is the InChIKey of 5-[4-[4-(6-hexacyclo[12.10.2.02,7.08,13.018,26.021,25]hexacosa-1(24),2(7),3,5,8,10,12,14,16,18(26),19,21(25),22-tridecaenyl)naphthalen-1-yl]phenyl]-2,3-diphenylpyrazine?
The InChIKey is MWLOGTNWVLTSFS-GRKZIPQDSA-N. The full InChI is InChI=1S/C58H36N2/c1-3-14-41(15-4-1)57-58(42-16-5-2-6-17-42)60-53(36-59-57)38-30-28-37(29-31-38)43-34-35-47(45-21-8-7-20-44(43)45)50-26-13-27-52-51-25-12-19-40-33-32-39-18-11-24-48(54(39)55(40)51)46-22-9-10-23-49(46)56(50)52/h1-36H/b48-46-,52-51-,56-49-.
What are the key properties of 5-[4-[4-(6-hexacyclo[12.10.2.02,7.08,13.018,26.021,25]hexacosa-1(24),2(7),3,5,8,10,12,14,16,18(26),19,21(25),22-tridecaenyl)naphthalen-1-yl]phenyl]-2,3-diphenylpyrazine?
5-[4-[4-(6-hexacyclo[12.10.2.02,7.08,13.018,26.021,25]hexacosa-1(24),2(7),3,5,8,10,12,14,16,18(26),19,21(25),22-tridecaenyl)naphthalen-1-yl]phenyl]-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-(6-hexacyclo[12.10.2.02,7.08,13.018,26.021,25]hexacosa-1(24),2(7),3,5,8,10,12,14,16,18(26),19,21(25),22-tridecaenyl)naphthalen-1-yl]phenyl]-2,3-diphenylpyrazine is sourced from PubChem (CID 167410449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).