[3,5-bis[bis(phenylmethoxy)phosphinothioyloxy]-2,4,6-tris[(4-methoxyphenyl)methoxy]cyclohexyl]oxy-bis(phenylmethoxy)-sulfanylidene-λ5-phosphane

C72H75O15P3S3 — CID 10329091

IUPAC[3,5-bis[bis(phenylmethoxy)phosphinothioyloxy]-2,4,6-tris[(4-methoxyphenyl)methoxy]cyclohexyl]oxy-bis(phenylmethoxy)-sulfanylidene-λ5-phosphane
SMILESCOc1ccc(COC2C(OP(=S)(OCc3ccccc3)OCc3ccccc3)C(OCc3ccc(OC)cc3)C(OP(=S)(OCc3ccccc3)OCc3ccccc3)C(OCc3ccc(OC)cc3)C2OP(=S)(OCc2ccccc2)OCc2ccccc2)cc1
InChIInChI=1S/C72H75O15P3S3/c1-73-64-40-34-61(35-41-64)46-76-67-70(85-88(91,79-49-55-22-10-4-11-23-55)80-50-56-24-12-5-13-25-56)68(77-47-62-36-42-65(74-2)43-37-62)72(87-90(93,83-53-59-30-18-8-19-31-59)84-54-60-32-20-9-21-33-60)69(78-48-63-38-44-66(75-3)45-39-63)71(67)86-89(92,81-51-57-26-14-6-15-27-57)82-52-58-28-16-7-17-29-58/h4-45,67-72H,46-54H2,1-3H3
InChIKeyHOILYTJNRGGAPJ-UHFFFAOYSA-N
MW1369.50 g/mol
LogP16.91
Rot. Bonds36

About [3,5-bis[bis(phenylmethoxy)phosphinothioyloxy]-2,4,6-tris[(4-methoxyphenyl)methoxy]cyclohexyl]oxy-bis(phenylmethoxy)-sulfanylidene-λ5-phosphane

[3,5-bis[bis(phenylmethoxy)phosphinothioyloxy]-2,4,6-tris[(4-methoxyphenyl)methoxy]cyclohexyl]oxy-bis(phenylmethoxy)-sulfanylidene-λ5-phosphane (PubChem CID 10329091) has the molecular formula C72H75O15P3S3 and a molecular weight of 1369.50 g/mol. Its IUPAC name is [3,5-bis[bis(phenylmethoxy)phosphinothioyloxy]-2,4,6-tris[(4-methoxyphenyl)methoxy]cyclohexyl]oxy-bis(phenylmethoxy)-sulfanylidene-λ5-phosphane.

Molecular Properties

Compound Name[3,5-bis[bis(phenylmethoxy)phosphinothioyloxy]-2,4,6-tris[(4-methoxyphenyl)methoxy]cyclohexyl]oxy-bis(phenylmethoxy)-sulfanylidene-λ5-phosphane
PubChem CID10329091
Molecular FormulaC72H75O15P3S3
Molecular Weight1369.50 g/mol
Exact Mass1368.35
IUPAC Name[3,5-bis[bis(phenylmethoxy)phosphinothioyloxy]-2,4,6-tris[(4-methoxyphenyl)methoxy]cyclohexyl]oxy-bis(phenylmethoxy)-sulfanylidene-λ5-phosphane
SMILESCOc1ccc(COC2C(OP(=S)(OCc3ccccc3)OCc3ccccc3)C(OCc3ccc(OC)cc3)C(OP(=S)(OCc3ccccc3)OCc3ccccc3)C(OCc3ccc(OC)cc3)C2OP(=S)(OCc2ccccc2)OCc2ccccc2)cc1
InChIInChI=1S/C72H75O15P3S3/c1-73-64-40-34-61(35-41-64)46-76-67-70(85-88(91,79-49-55-22-10-4-11-23-55)80-50-56-24-12-5-13-25-56)68(77-47-62-36-42-65(74-2)43-37-62)72(87-90(93,83-53-59-30-18-8-19-31-59)84-54-60-32-20-9-21-33-60)69(78-48-63-38-44-66(75-3)45-39-63)71(67)86-89(92,81-51-57-26-14-6-15-27-57)82-52-58-28-16-7-17-29-58/h4-45,67-72H,46-54H2,1-3H3
InChIKeyHOILYTJNRGGAPJ-UHFFFAOYSA-N
XLogP16.91
TPSA138.45 Ų
H-Bond Donors
H-Bond Acceptors18
Rotatable Bonds36
Heavy Atoms93
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001369.50
LogP ≤ 516.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1018

Computed Properties (RDKit)

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

Analyze [3,5-bis[bis(phenylmethoxy)phosphinothioyloxy]-2,4,6-tris[(4-methoxyphenyl)methoxy]cyclohexyl]oxy-bis(phenylmethoxy)-sulfanylidene-λ5-phosphane with MolForge

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Frequently Asked Questions

What is the IUPAC name of [3,5-bis[bis(phenylmethoxy)phosphinothioyloxy]-2,4,6-tris[(4-methoxyphenyl)methoxy]cyclohexyl]oxy-bis(phenylmethoxy)-sulfanylidene-λ5-phosphane?
The IUPAC name of [3,5-bis[bis(phenylmethoxy)phosphinothioyloxy]-2,4,6-tris[(4-methoxyphenyl)methoxy]cyclohexyl]oxy-bis(phenylmethoxy)-sulfanylidene-λ5-phosphane (CID 10329091) is [3,5-bis[bis(phenylmethoxy)phosphinothioyloxy]-2,4,6-tris[(4-methoxyphenyl)methoxy]cyclohexyl]oxy-bis(phenylmethoxy)-sulfanylidene-λ5-phosphane.
What is the SMILES notation for [3,5-bis[bis(phenylmethoxy)phosphinothioyloxy]-2,4,6-tris[(4-methoxyphenyl)methoxy]cyclohexyl]oxy-bis(phenylmethoxy)-sulfanylidene-λ5-phosphane?
The canonical SMILES for [3,5-bis[bis(phenylmethoxy)phosphinothioyloxy]-2,4,6-tris[(4-methoxyphenyl)methoxy]cyclohexyl]oxy-bis(phenylmethoxy)-sulfanylidene-λ5-phosphane is COc1ccc(COC2C(OP(=S)(OCc3ccccc3)OCc3ccccc3)C(OCc3ccc(OC)cc3)C(OP(=S)(OCc3ccccc3)OCc3ccccc3)C(OCc3ccc(OC)cc3)C2OP(=S)(OCc2ccccc2)OCc2ccccc2)cc1.
What is the InChIKey of [3,5-bis[bis(phenylmethoxy)phosphinothioyloxy]-2,4,6-tris[(4-methoxyphenyl)methoxy]cyclohexyl]oxy-bis(phenylmethoxy)-sulfanylidene-λ5-phosphane?
The InChIKey is HOILYTJNRGGAPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C72H75O15P3S3/c1-73-64-40-34-61(35-41-64)46-76-67-70(85-88(91,79-49-55-22-10-4-11-23-55)80-50-56-24-12-5-13-25-56)68(77-47-62-36-42-65(74-2)43-37-62)72(87-90(93,83-53-59-30-18-8-19-31-59)84-54-60-32-20-9-21-33-60)69(78-48-63-38-44-66(75-3)45-39-63)71(67)86-89(92,81-51-57-26-14-6-15-27-57)82-52-58-28-16-7-17-29-58/h4-45,67-72H,46-54H2,1-3H3.
What are the key properties of [3,5-bis[bis(phenylmethoxy)phosphinothioyloxy]-2,4,6-tris[(4-methoxyphenyl)methoxy]cyclohexyl]oxy-bis(phenylmethoxy)-sulfanylidene-λ5-phosphane?
[3,5-bis[bis(phenylmethoxy)phosphinothioyloxy]-2,4,6-tris[(4-methoxyphenyl)methoxy]cyclohexyl]oxy-bis(phenylmethoxy)-sulfanylidene-λ5-phosphane has a molecular weight of 1369.50 g/mol, XLogP of 16.91, 36 rotatable bonds, 0 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for [3,5-bis[bis(phenylmethoxy)phosphinothioyloxy]-2,4,6-tris[(4-methoxyphenyl)methoxy]cyclohexyl]oxy-bis(phenylmethoxy)-sulfanylidene-λ5-phosphane is sourced from PubChem (CID 10329091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).