6-diphenylphosphoryl-3-thiaheptacyclo[15.12.0.02,14.04,13.07,12.018,23.024,29]nonacosa-1(17),2(14),4(13),5,7,9,11,15,18,20,22,24,26,28-tetradecaene

C40H25OPS — CID 154600270

IUPAC6-diphenylphosphoryl-3-thiaheptacyclo[15.12.0.02,14.04,13.07,12.018,23.024,29]nonacosa-1(17),2(14),4(13),5,7,9,11,15,18,20,22,24,26,28-tetradecaene
SMILESO=P(c1ccccc1)(c1ccccc1)c1cc2sc3c(ccc4c5ccccc5c5ccccc5c43)c2c2ccccc12
InChIInChI=1S/C40H25OPS/c41-42(26-13-3-1-4-14-26,27-15-5-2-6-16-27)36-25-37-38(33-22-12-10-20-31(33)36)35-24-23-34-30-19-8-7-17-28(30)29-18-9-11-21-32(29)39(34)40(35)43-37/h1-25H
InChIKeyDHNKKLHTVGLQCR-UHFFFAOYSA-N
MW584.68 g/mol
LogP10.31
Rot. Bonds3

About 6-diphenylphosphoryl-3-thiaheptacyclo[15.12.0.02,14.04,13.07,12.018,23.024,29]nonacosa-1(17),2(14),4(13),5,7,9,11,15,18,20,22,24,26,28-tetradecaene

6-diphenylphosphoryl-3-thiaheptacyclo[15.12.0.02,14.04,13.07,12.018,23.024,29]nonacosa-1(17),2(14),4(13),5,7,9,11,15,18,20,22,24,26,28-tetradecaene (PubChem CID 154600270) has the molecular formula C40H25OPS and a molecular weight of 584.68 g/mol. Its IUPAC name is 6-diphenylphosphoryl-3-thiaheptacyclo[15.12.0.02,14.04,13.07,12.018,23.024,29]nonacosa-1(17),2(14),4(13),5,7,9,11,15,18,20,22,24,26,28-tetradecaene.

Molecular Properties

Compound Name6-diphenylphosphoryl-3-thiaheptacyclo[15.12.0.02,14.04,13.07,12.018,23.024,29]nonacosa-1(17),2(14),4(13),5,7,9,11,15,18,20,22,24,26,28-tetradecaene
PubChem CID154600270
Molecular FormulaC40H25OPS
Molecular Weight584.68 g/mol
Exact Mass584.14
IUPAC Name6-diphenylphosphoryl-3-thiaheptacyclo[15.12.0.02,14.04,13.07,12.018,23.024,29]nonacosa-1(17),2(14),4(13),5,7,9,11,15,18,20,22,24,26,28-tetradecaene
SMILESO=P(c1ccccc1)(c1ccccc1)c1cc2sc3c(ccc4c5ccccc5c5ccccc5c43)c2c2ccccc12
InChIInChI=1S/C40H25OPS/c41-42(26-13-3-1-4-14-26,27-15-5-2-6-16-27)36-25-37-38(33-22-12-10-20-31(33)36)35-24-23-34-30-19-8-7-17-28(30)29-18-9-11-21-32(29)39(34)40(35)43-37/h1-25H
InChIKeyDHNKKLHTVGLQCR-UHFFFAOYSA-N
XLogP10.31
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500584.68
LogP ≤ 510.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 6-diphenylphosphoryl-3-thiaheptacyclo[15.12.0.02,14.04,13.07,12.018,23.024,29]nonacosa-1(17),2(14),4(13),5,7,9,11,15,18,20,22,24,26,28-tetradecaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 6-diphenylphosphoryl-3-thiaheptacyclo[15.12.0.02,14.04,13.07,12.018,23.024,29]nonacosa-1(17),2(14),4(13),5,7,9,11,15,18,20,22,24,26,28-tetradecaene?
The IUPAC name of 6-diphenylphosphoryl-3-thiaheptacyclo[15.12.0.02,14.04,13.07,12.018,23.024,29]nonacosa-1(17),2(14),4(13),5,7,9,11,15,18,20,22,24,26,28-tetradecaene (CID 154600270) is 6-diphenylphosphoryl-3-thiaheptacyclo[15.12.0.02,14.04,13.07,12.018,23.024,29]nonacosa-1(17),2(14),4(13),5,7,9,11,15,18,20,22,24,26,28-tetradecaene.
What is the SMILES notation for 6-diphenylphosphoryl-3-thiaheptacyclo[15.12.0.02,14.04,13.07,12.018,23.024,29]nonacosa-1(17),2(14),4(13),5,7,9,11,15,18,20,22,24,26,28-tetradecaene?
The canonical SMILES for 6-diphenylphosphoryl-3-thiaheptacyclo[15.12.0.02,14.04,13.07,12.018,23.024,29]nonacosa-1(17),2(14),4(13),5,7,9,11,15,18,20,22,24,26,28-tetradecaene is O=P(c1ccccc1)(c1ccccc1)c1cc2sc3c(ccc4c5ccccc5c5ccccc5c43)c2c2ccccc12.
What is the InChIKey of 6-diphenylphosphoryl-3-thiaheptacyclo[15.12.0.02,14.04,13.07,12.018,23.024,29]nonacosa-1(17),2(14),4(13),5,7,9,11,15,18,20,22,24,26,28-tetradecaene?
The InChIKey is DHNKKLHTVGLQCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H25OPS/c41-42(26-13-3-1-4-14-26,27-15-5-2-6-16-27)36-25-37-38(33-22-12-10-20-31(33)36)35-24-23-34-30-19-8-7-17-28(30)29-18-9-11-21-32(29)39(34)40(35)43-37/h1-25H.
What are the key properties of 6-diphenylphosphoryl-3-thiaheptacyclo[15.12.0.02,14.04,13.07,12.018,23.024,29]nonacosa-1(17),2(14),4(13),5,7,9,11,15,18,20,22,24,26,28-tetradecaene?
6-diphenylphosphoryl-3-thiaheptacyclo[15.12.0.02,14.04,13.07,12.018,23.024,29]nonacosa-1(17),2(14),4(13),5,7,9,11,15,18,20,22,24,26,28-tetradecaene has a molecular weight of 584.68 g/mol, XLogP of 10.31, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-diphenylphosphoryl-3-thiaheptacyclo[15.12.0.02,14.04,13.07,12.018,23.024,29]nonacosa-1(17),2(14),4(13),5,7,9,11,15,18,20,22,24,26,28-tetradecaene is sourced from PubChem (CID 154600270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).