7-(2-triphenylen-2-ylphenyl)-11-thiatetracyclo[10.4.0.02,4.05,10]hexadeca-1(16),5(10),6,8,12,14-hexaene

C39H26S — CID 88923796

IUPAC7-(2-triphenylen-2-ylphenyl)-11-thiatetracyclo[10.4.0.02,4.05,10]hexadeca-1(16),5(10),6,8,12,14-hexaene
SMILESc1ccc2c(c1)Sc1ccc(-c3ccccc3-c3ccc4c5ccccc5c5ccccc5c4c3)cc1C1CC21
InChIInChI=1S/C39H26S/c1-2-10-27(25-18-20-39-37(22-25)36-23-35(36)33-15-7-8-16-38(33)40-39)26(9-1)24-17-19-32-30-13-4-3-11-28(30)29-12-5-6-14-31(29)34(32)21-24/h1-22,35-36H,23H2
InChIKeyOPSFPELWQYFFBW-UHFFFAOYSA-N
MW526.70 g/mol
LogP11.22
Rot. Bonds2

About 7-(2-triphenylen-2-ylphenyl)-11-thiatetracyclo[10.4.0.02,4.05,10]hexadeca-1(16),5(10),6,8,12,14-hexaene

7-(2-triphenylen-2-ylphenyl)-11-thiatetracyclo[10.4.0.02,4.05,10]hexadeca-1(16),5(10),6,8,12,14-hexaene (PubChem CID 88923796) has the molecular formula C39H26S and a molecular weight of 526.70 g/mol. Its IUPAC name is 7-(2-triphenylen-2-ylphenyl)-11-thiatetracyclo[10.4.0.02,4.05,10]hexadeca-1(16),5(10),6,8,12,14-hexaene.

Molecular Properties

Compound Name7-(2-triphenylen-2-ylphenyl)-11-thiatetracyclo[10.4.0.02,4.05,10]hexadeca-1(16),5(10),6,8,12,14-hexaene
PubChem CID88923796
Molecular FormulaC39H26S
Molecular Weight526.70 g/mol
Exact Mass526.18
IUPAC Name7-(2-triphenylen-2-ylphenyl)-11-thiatetracyclo[10.4.0.02,4.05,10]hexadeca-1(16),5(10),6,8,12,14-hexaene
SMILESc1ccc2c(c1)Sc1ccc(-c3ccccc3-c3ccc4c5ccccc5c5ccccc5c4c3)cc1C1CC21
InChIInChI=1S/C39H26S/c1-2-10-27(25-18-20-39-37(22-25)36-23-35(36)33-15-7-8-16-38(33)40-39)26(9-1)24-17-19-32-30-13-4-3-11-28(30)29-12-5-6-14-31(29)34(32)21-24/h1-22,35-36H,23H2
InChIKeyOPSFPELWQYFFBW-UHFFFAOYSA-N
XLogP11.22
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500526.70
LogP ≤ 511.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of 7-(2-triphenylen-2-ylphenyl)-11-thiatetracyclo[10.4.0.02,4.05,10]hexadeca-1(16),5(10),6,8,12,14-hexaene?
The IUPAC name of 7-(2-triphenylen-2-ylphenyl)-11-thiatetracyclo[10.4.0.02,4.05,10]hexadeca-1(16),5(10),6,8,12,14-hexaene (CID 88923796) is 7-(2-triphenylen-2-ylphenyl)-11-thiatetracyclo[10.4.0.02,4.05,10]hexadeca-1(16),5(10),6,8,12,14-hexaene.
What is the SMILES notation for 7-(2-triphenylen-2-ylphenyl)-11-thiatetracyclo[10.4.0.02,4.05,10]hexadeca-1(16),5(10),6,8,12,14-hexaene?
The canonical SMILES for 7-(2-triphenylen-2-ylphenyl)-11-thiatetracyclo[10.4.0.02,4.05,10]hexadeca-1(16),5(10),6,8,12,14-hexaene is c1ccc2c(c1)Sc1ccc(-c3ccccc3-c3ccc4c5ccccc5c5ccccc5c4c3)cc1C1CC21.
What is the InChIKey of 7-(2-triphenylen-2-ylphenyl)-11-thiatetracyclo[10.4.0.02,4.05,10]hexadeca-1(16),5(10),6,8,12,14-hexaene?
The InChIKey is OPSFPELWQYFFBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H26S/c1-2-10-27(25-18-20-39-37(22-25)36-23-35(36)33-15-7-8-16-38(33)40-39)26(9-1)24-17-19-32-30-13-4-3-11-28(30)29-12-5-6-14-31(29)34(32)21-24/h1-22,35-36H,23H2.
What are the key properties of 7-(2-triphenylen-2-ylphenyl)-11-thiatetracyclo[10.4.0.02,4.05,10]hexadeca-1(16),5(10),6,8,12,14-hexaene?
7-(2-triphenylen-2-ylphenyl)-11-thiatetracyclo[10.4.0.02,4.05,10]hexadeca-1(16),5(10),6,8,12,14-hexaene has a molecular weight of 526.70 g/mol, XLogP of 11.22, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(2-triphenylen-2-ylphenyl)-11-thiatetracyclo[10.4.0.02,4.05,10]hexadeca-1(16),5(10),6,8,12,14-hexaene is sourced from PubChem (CID 88923796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).