12-phenyl-14-[3-(3-triphenylen-2-ylphenyl)phenyl]-17-thia-13,15-diazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,8,11,13,15-octaene

C50H30N2S — CID 129129314

IUPAC12-phenyl-14-[3-(3-triphenylen-2-ylphenyl)phenyl]-17-thia-13,15-diazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,8,11,13,15-octaene
SMILESc1ccc(-c2nc(-c3cccc(-c4cccc(-c5ccc6c7ccccc7c7ccccc7c6c5)c4)c3)nc3sc4c5ccccc5ccc4c23)cc1
InChIInChI=1S/C50H30N2S/c1-2-13-32(14-3-1)47-46-44-27-24-31-12-4-5-19-38(31)48(44)53-50(46)52-49(51-47)37-18-11-17-35(29-37)33-15-10-16-34(28-33)36-25-26-43-41-22-7-6-20-39(41)40-21-8-9-23-42(40)45(43)30-36/h1-30H
InChIKeyMSONLHBUHWPQIG-UHFFFAOYSA-N
MW690.87 g/mol
LogP14.13
Rot. Bonds4

About 12-phenyl-14-[3-(3-triphenylen-2-ylphenyl)phenyl]-17-thia-13,15-diazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,8,11,13,15-octaene

12-phenyl-14-[3-(3-triphenylen-2-ylphenyl)phenyl]-17-thia-13,15-diazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,8,11,13,15-octaene (PubChem CID 129129314) has the molecular formula C50H30N2S and a molecular weight of 690.87 g/mol. Its IUPAC name is 12-phenyl-14-[3-(3-triphenylen-2-ylphenyl)phenyl]-17-thia-13,15-diazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,8,11,13,15-octaene.

Molecular Properties

Compound Name12-phenyl-14-[3-(3-triphenylen-2-ylphenyl)phenyl]-17-thia-13,15-diazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,8,11,13,15-octaene
PubChem CID129129314
Molecular FormulaC50H30N2S
Molecular Weight690.87 g/mol
Exact Mass690.21
IUPAC Name12-phenyl-14-[3-(3-triphenylen-2-ylphenyl)phenyl]-17-thia-13,15-diazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,8,11,13,15-octaene
SMILESc1ccc(-c2nc(-c3cccc(-c4cccc(-c5ccc6c7ccccc7c7ccccc7c6c5)c4)c3)nc3sc4c5ccccc5ccc4c23)cc1
InChIInChI=1S/C50H30N2S/c1-2-13-32(14-3-1)47-46-44-27-24-31-12-4-5-19-38(31)48(44)53-50(46)52-49(51-47)37-18-11-17-35(29-37)33-15-10-16-34(28-33)36-25-26-43-41-22-7-6-20-39(41)40-21-8-9-23-42(40)45(43)30-36/h1-30H
InChIKeyMSONLHBUHWPQIG-UHFFFAOYSA-N
XLogP14.13
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500690.87
LogP ≤ 514.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 12-phenyl-14-[3-(3-triphenylen-2-ylphenyl)phenyl]-17-thia-13,15-diazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,8,11,13,15-octaene?
The IUPAC name of 12-phenyl-14-[3-(3-triphenylen-2-ylphenyl)phenyl]-17-thia-13,15-diazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,8,11,13,15-octaene (CID 129129314) is 12-phenyl-14-[3-(3-triphenylen-2-ylphenyl)phenyl]-17-thia-13,15-diazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,8,11,13,15-octaene.
What is the SMILES notation for 12-phenyl-14-[3-(3-triphenylen-2-ylphenyl)phenyl]-17-thia-13,15-diazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,8,11,13,15-octaene?
The canonical SMILES for 12-phenyl-14-[3-(3-triphenylen-2-ylphenyl)phenyl]-17-thia-13,15-diazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,8,11,13,15-octaene is c1ccc(-c2nc(-c3cccc(-c4cccc(-c5ccc6c7ccccc7c7ccccc7c6c5)c4)c3)nc3sc4c5ccccc5ccc4c23)cc1.
What is the InChIKey of 12-phenyl-14-[3-(3-triphenylen-2-ylphenyl)phenyl]-17-thia-13,15-diazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,8,11,13,15-octaene?
The InChIKey is MSONLHBUHWPQIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H30N2S/c1-2-13-32(14-3-1)47-46-44-27-24-31-12-4-5-19-38(31)48(44)53-50(46)52-49(51-47)37-18-11-17-35(29-37)33-15-10-16-34(28-33)36-25-26-43-41-22-7-6-20-39(41)40-21-8-9-23-42(40)45(43)30-36/h1-30H.
What are the key properties of 12-phenyl-14-[3-(3-triphenylen-2-ylphenyl)phenyl]-17-thia-13,15-diazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,8,11,13,15-octaene?
12-phenyl-14-[3-(3-triphenylen-2-ylphenyl)phenyl]-17-thia-13,15-diazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,8,11,13,15-octaene has a molecular weight of 690.87 g/mol, XLogP of 14.13, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 12-phenyl-14-[3-(3-triphenylen-2-ylphenyl)phenyl]-17-thia-13,15-diazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,8,11,13,15-octaene is sourced from PubChem (CID 129129314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).