11,11,19,19-tetraphenyl-3-thiapentacyclo[10.7.0.02,10.04,9.013,18]nonadeca-1(12),2(10),4,6,8,13,15,17-octaene

C42H28S — CID 138701792

IUPAC11,11,19,19-tetraphenyl-3-thiapentacyclo[10.7.0.02,10.04,9.013,18]nonadeca-1(12),2(10),4,6,8,13,15,17-octaene
SMILESc1ccc(C2(c3ccccc3)C3=C(c4ccccc42)C(c2ccccc2)(c2ccccc2)c2c3sc3ccccc23)cc1
InChIInChI=1S/C42H28S/c1-5-17-29(18-6-1)41(30-19-7-2-8-20-30)35-27-15-13-25-33(35)37-39(41)40-38(34-26-14-16-28-36(34)43-40)42(37,31-21-9-3-10-22-31)32-23-11-4-12-24-32/h1-28H
InChIKeyCDWIJUVMMXUPMB-UHFFFAOYSA-N
MW564.75 g/mol
LogP10.51
Rot. Bonds4

About 11,11,19,19-tetraphenyl-3-thiapentacyclo[10.7.0.02,10.04,9.013,18]nonadeca-1(12),2(10),4,6,8,13,15,17-octaene

11,11,19,19-tetraphenyl-3-thiapentacyclo[10.7.0.02,10.04,9.013,18]nonadeca-1(12),2(10),4,6,8,13,15,17-octaene (PubChem CID 138701792) has the molecular formula C42H28S and a molecular weight of 564.75 g/mol. Its IUPAC name is 11,11,19,19-tetraphenyl-3-thiapentacyclo[10.7.0.02,10.04,9.013,18]nonadeca-1(12),2(10),4,6,8,13,15,17-octaene.

Molecular Properties

Compound Name11,11,19,19-tetraphenyl-3-thiapentacyclo[10.7.0.02,10.04,9.013,18]nonadeca-1(12),2(10),4,6,8,13,15,17-octaene
PubChem CID138701792
Molecular FormulaC42H28S
Molecular Weight564.75 g/mol
Exact Mass564.19
IUPAC Name11,11,19,19-tetraphenyl-3-thiapentacyclo[10.7.0.02,10.04,9.013,18]nonadeca-1(12),2(10),4,6,8,13,15,17-octaene
SMILESc1ccc(C2(c3ccccc3)C3=C(c4ccccc42)C(c2ccccc2)(c2ccccc2)c2c3sc3ccccc23)cc1
InChIInChI=1S/C42H28S/c1-5-17-29(18-6-1)41(30-19-7-2-8-20-30)35-27-15-13-25-33(35)37-39(41)40-38(34-26-14-16-28-36(34)43-40)42(37,31-21-9-3-10-22-31)32-23-11-4-12-24-32/h1-28H
InChIKeyCDWIJUVMMXUPMB-UHFFFAOYSA-N
XLogP10.51
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500564.75
LogP ≤ 510.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Analyze 11,11,19,19-tetraphenyl-3-thiapentacyclo[10.7.0.02,10.04,9.013,18]nonadeca-1(12),2(10),4,6,8,13,15,17-octaene with MolForge

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of 11,11,19,19-tetraphenyl-3-thiapentacyclo[10.7.0.02,10.04,9.013,18]nonadeca-1(12),2(10),4,6,8,13,15,17-octaene?
The IUPAC name of 11,11,19,19-tetraphenyl-3-thiapentacyclo[10.7.0.02,10.04,9.013,18]nonadeca-1(12),2(10),4,6,8,13,15,17-octaene (CID 138701792) is 11,11,19,19-tetraphenyl-3-thiapentacyclo[10.7.0.02,10.04,9.013,18]nonadeca-1(12),2(10),4,6,8,13,15,17-octaene.
What is the SMILES notation for 11,11,19,19-tetraphenyl-3-thiapentacyclo[10.7.0.02,10.04,9.013,18]nonadeca-1(12),2(10),4,6,8,13,15,17-octaene?
The canonical SMILES for 11,11,19,19-tetraphenyl-3-thiapentacyclo[10.7.0.02,10.04,9.013,18]nonadeca-1(12),2(10),4,6,8,13,15,17-octaene is c1ccc(C2(c3ccccc3)C3=C(c4ccccc42)C(c2ccccc2)(c2ccccc2)c2c3sc3ccccc23)cc1.
What is the InChIKey of 11,11,19,19-tetraphenyl-3-thiapentacyclo[10.7.0.02,10.04,9.013,18]nonadeca-1(12),2(10),4,6,8,13,15,17-octaene?
The InChIKey is CDWIJUVMMXUPMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H28S/c1-5-17-29(18-6-1)41(30-19-7-2-8-20-30)35-27-15-13-25-33(35)37-39(41)40-38(34-26-14-16-28-36(34)43-40)42(37,31-21-9-3-10-22-31)32-23-11-4-12-24-32/h1-28H.
What are the key properties of 11,11,19,19-tetraphenyl-3-thiapentacyclo[10.7.0.02,10.04,9.013,18]nonadeca-1(12),2(10),4,6,8,13,15,17-octaene?
11,11,19,19-tetraphenyl-3-thiapentacyclo[10.7.0.02,10.04,9.013,18]nonadeca-1(12),2(10),4,6,8,13,15,17-octaene has a molecular weight of 564.75 g/mol, XLogP of 10.51, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 11,11,19,19-tetraphenyl-3-thiapentacyclo[10.7.0.02,10.04,9.013,18]nonadeca-1(12),2(10),4,6,8,13,15,17-octaene is sourced from PubChem (CID 138701792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).