4,14-bis(5-methylthiophen-2-yl)-8,9,10-triphenyl-3,15-dithia-9λ5-phosphatetracyclo[10.3.0.02,6.07,11]pentadeca-1(12),2(6),4,7,10,13-hexaene 9-oxide

C40H27OPS4 — CID 102391294

IUPAC4,14-bis(5-methylthiophen-2-yl)-8,9,10-triphenyl-3,15-dithia-9λ5-phosphatetracyclo[10.3.0.02,6.07,11]pentadeca-1(12),2(6),4,7,10,13-hexaene 9-oxide
SMILESCc1ccc(-c2cc3c4c(c5cc(-c6ccc(C)s6)sc5c3s2)=C(c2ccccc2)P(=O)(c2ccccc2)C=4c2ccccc2)s1
InChIInChI=1S/C40H27OPS4/c1-24-18-20-31(43-24)33-22-29-35-36(30-23-34(32-21-19-25(2)44-32)46-40(30)39(29)45-33)38(27-14-8-4-9-15-27)42(41,28-16-10-5-11-17-28)37(35)26-12-6-3-7-13-26/h3-23H,1-2H3
InChIKeyLATYPAIPAOTRAQ-UHFFFAOYSA-N
MW682.90 g/mol
LogP11.21
Rot. Bonds5

About 4,14-bis(5-methylthiophen-2-yl)-8,9,10-triphenyl-3,15-dithia-9λ5-phosphatetracyclo[10.3.0.02,6.07,11]pentadeca-1(12),2(6),4,7,10,13-hexaene 9-oxide

4,14-bis(5-methylthiophen-2-yl)-8,9,10-triphenyl-3,15-dithia-9λ5-phosphatetracyclo[10.3.0.02,6.07,11]pentadeca-1(12),2(6),4,7,10,13-hexaene 9-oxide (PubChem CID 102391294) has the molecular formula C40H27OPS4 and a molecular weight of 682.90 g/mol. Its IUPAC name is 4,14-bis(5-methylthiophen-2-yl)-8,9,10-triphenyl-3,15-dithia-9λ5-phosphatetracyclo[10.3.0.02,6.07,11]pentadeca-1(12),2(6),4,7,10,13-hexaene 9-oxide.

Molecular Properties

Compound Name4,14-bis(5-methylthiophen-2-yl)-8,9,10-triphenyl-3,15-dithia-9λ5-phosphatetracyclo[10.3.0.02,6.07,11]pentadeca-1(12),2(6),4,7,10,13-hexaene 9-oxide
PubChem CID102391294
Molecular FormulaC40H27OPS4
Molecular Weight682.90 g/mol
Exact Mass682.07
IUPAC Name4,14-bis(5-methylthiophen-2-yl)-8,9,10-triphenyl-3,15-dithia-9λ5-phosphatetracyclo[10.3.0.02,6.07,11]pentadeca-1(12),2(6),4,7,10,13-hexaene 9-oxide
SMILESCc1ccc(-c2cc3c4c(c5cc(-c6ccc(C)s6)sc5c3s2)=C(c2ccccc2)P(=O)(c2ccccc2)C=4c2ccccc2)s1
InChIInChI=1S/C40H27OPS4/c1-24-18-20-31(43-24)33-22-29-35-36(30-23-34(32-21-19-25(2)44-32)46-40(30)39(29)45-33)38(27-14-8-4-9-15-27)42(41,28-16-10-5-11-17-28)37(35)26-12-6-3-7-13-26/h3-23H,1-2H3
InChIKeyLATYPAIPAOTRAQ-UHFFFAOYSA-N
XLogP11.21
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500682.90
LogP ≤ 511.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 4,14-bis(5-methylthiophen-2-yl)-8,9,10-triphenyl-3,15-dithia-9λ5-phosphatetracyclo[10.3.0.02,6.07,11]pentadeca-1(12),2(6),4,7,10,13-hexaene 9-oxide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4,14-bis(5-methylthiophen-2-yl)-8,9,10-triphenyl-3,15-dithia-9λ5-phosphatetracyclo[10.3.0.02,6.07,11]pentadeca-1(12),2(6),4,7,10,13-hexaene 9-oxide?
The IUPAC name of 4,14-bis(5-methylthiophen-2-yl)-8,9,10-triphenyl-3,15-dithia-9λ5-phosphatetracyclo[10.3.0.02,6.07,11]pentadeca-1(12),2(6),4,7,10,13-hexaene 9-oxide (CID 102391294) is 4,14-bis(5-methylthiophen-2-yl)-8,9,10-triphenyl-3,15-dithia-9λ5-phosphatetracyclo[10.3.0.02,6.07,11]pentadeca-1(12),2(6),4,7,10,13-hexaene 9-oxide.
What is the SMILES notation for 4,14-bis(5-methylthiophen-2-yl)-8,9,10-triphenyl-3,15-dithia-9λ5-phosphatetracyclo[10.3.0.02,6.07,11]pentadeca-1(12),2(6),4,7,10,13-hexaene 9-oxide?
The canonical SMILES for 4,14-bis(5-methylthiophen-2-yl)-8,9,10-triphenyl-3,15-dithia-9λ5-phosphatetracyclo[10.3.0.02,6.07,11]pentadeca-1(12),2(6),4,7,10,13-hexaene 9-oxide is Cc1ccc(-c2cc3c4c(c5cc(-c6ccc(C)s6)sc5c3s2)=C(c2ccccc2)P(=O)(c2ccccc2)C=4c2ccccc2)s1.
What is the InChIKey of 4,14-bis(5-methylthiophen-2-yl)-8,9,10-triphenyl-3,15-dithia-9λ5-phosphatetracyclo[10.3.0.02,6.07,11]pentadeca-1(12),2(6),4,7,10,13-hexaene 9-oxide?
The InChIKey is LATYPAIPAOTRAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H27OPS4/c1-24-18-20-31(43-24)33-22-29-35-36(30-23-34(32-21-19-25(2)44-32)46-40(30)39(29)45-33)38(27-14-8-4-9-15-27)42(41,28-16-10-5-11-17-28)37(35)26-12-6-3-7-13-26/h3-23H,1-2H3.
What are the key properties of 4,14-bis(5-methylthiophen-2-yl)-8,9,10-triphenyl-3,15-dithia-9λ5-phosphatetracyclo[10.3.0.02,6.07,11]pentadeca-1(12),2(6),4,7,10,13-hexaene 9-oxide?
4,14-bis(5-methylthiophen-2-yl)-8,9,10-triphenyl-3,15-dithia-9λ5-phosphatetracyclo[10.3.0.02,6.07,11]pentadeca-1(12),2(6),4,7,10,13-hexaene 9-oxide has a molecular weight of 682.90 g/mol, XLogP of 11.21, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4,14-bis(5-methylthiophen-2-yl)-8,9,10-triphenyl-3,15-dithia-9λ5-phosphatetracyclo[10.3.0.02,6.07,11]pentadeca-1(12),2(6),4,7,10,13-hexaene 9-oxide is sourced from PubChem (CID 102391294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).