bis(4-methoxyphenyl)-[6-[(3-methoxyphenyl)-(4-methoxyphenyl)phosphanyl]phenoxathiin-4-yl]phosphane

C40H34O5P2S — CID 127262675

IUPACbis(4-methoxyphenyl)-[6-[(3-methoxyphenyl)-(4-methoxyphenyl)phosphanyl]phenoxathiin-4-yl]phosphane
SMILESCOc1ccc(P(c2ccc(OC)cc2)c2cccc3c2Oc2c(cccc2P(c2ccc(OC)cc2)c2cccc(OC)c2)S3)cc1
InChIInChI=1S/C40H34O5P2S/c1-41-27-14-20-31(21-15-27)46(32-22-16-28(42-2)17-23-32)35-10-6-12-37-39(35)45-40-36(11-7-13-38(40)48-37)47(33-24-18-29(43-3)19-25-33)34-9-5-8-30(26-34)44-4/h5-26H,1-4H3
InChIKeyIIPHQECMQHCXDK-UHFFFAOYSA-N
MW688.72 g/mol
LogP7.49
Rot. Bonds10

About bis(4-methoxyphenyl)-[6-[(3-methoxyphenyl)-(4-methoxyphenyl)phosphanyl]phenoxathiin-4-yl]phosphane

bis(4-methoxyphenyl)-[6-[(3-methoxyphenyl)-(4-methoxyphenyl)phosphanyl]phenoxathiin-4-yl]phosphane (PubChem CID 127262675) has the molecular formula C40H34O5P2S and a molecular weight of 688.72 g/mol. Its IUPAC name is bis(4-methoxyphenyl)-[6-[(3-methoxyphenyl)-(4-methoxyphenyl)phosphanyl]phenoxathiin-4-yl]phosphane.

Molecular Properties

Compound Namebis(4-methoxyphenyl)-[6-[(3-methoxyphenyl)-(4-methoxyphenyl)phosphanyl]phenoxathiin-4-yl]phosphane
PubChem CID127262675
Molecular FormulaC40H34O5P2S
Molecular Weight688.72 g/mol
Exact Mass688.16
IUPAC Namebis(4-methoxyphenyl)-[6-[(3-methoxyphenyl)-(4-methoxyphenyl)phosphanyl]phenoxathiin-4-yl]phosphane
SMILESCOc1ccc(P(c2ccc(OC)cc2)c2cccc3c2Oc2c(cccc2P(c2ccc(OC)cc2)c2cccc(OC)c2)S3)cc1
InChIInChI=1S/C40H34O5P2S/c1-41-27-14-20-31(21-15-27)46(32-22-16-28(42-2)17-23-32)35-10-6-12-37-39(35)45-40-36(11-7-13-38(40)48-37)47(33-24-18-29(43-3)19-25-33)34-9-5-8-30(26-34)44-4/h5-26H,1-4H3
InChIKeyIIPHQECMQHCXDK-UHFFFAOYSA-N
XLogP7.49
TPSA46.15 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500688.72
LogP ≤ 57.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

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CID 138732432
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CID 87320481
1,3-dimethoxybenzene;1,4-dimethoxybenzene
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nickel;tetrakis(tris(4-methoxyphenyl)phosphane)
CID 161091437
calcium;1,3-dimethoxybenzene;hydride
CID 174808068
2,8-dimethoxythianthrene
CID 71400378
[5-methoxy-2-(2,3,4-trimethylcyclopenta-1,3-dien-1-yl)phenyl]-diphenylphosphane
CID 139996353
(14-methoxyhexahelicen-3-yl)-diphenylphosphane
CID 102159537
[2-[2-(4-methoxyphenyl)ethynyl]phenyl]-diphenylphosphane
CID 158970449
(3-methoxyphenyl)-methyl-(3-methylphenyl)phosphane
CID 148925014
[2-(1,3-dioxolan-2-yl)-4-methoxyphenyl]-diphenylphosphane
CID 141347456
azane;1,3-dimethoxybenzene
CID 70210283

Frequently Asked Questions

What is the IUPAC name of bis(4-methoxyphenyl)-[6-[(3-methoxyphenyl)-(4-methoxyphenyl)phosphanyl]phenoxathiin-4-yl]phosphane?
The IUPAC name of bis(4-methoxyphenyl)-[6-[(3-methoxyphenyl)-(4-methoxyphenyl)phosphanyl]phenoxathiin-4-yl]phosphane (CID 127262675) is bis(4-methoxyphenyl)-[6-[(3-methoxyphenyl)-(4-methoxyphenyl)phosphanyl]phenoxathiin-4-yl]phosphane.
What is the SMILES notation for bis(4-methoxyphenyl)-[6-[(3-methoxyphenyl)-(4-methoxyphenyl)phosphanyl]phenoxathiin-4-yl]phosphane?
The canonical SMILES for bis(4-methoxyphenyl)-[6-[(3-methoxyphenyl)-(4-methoxyphenyl)phosphanyl]phenoxathiin-4-yl]phosphane is COc1ccc(P(c2ccc(OC)cc2)c2cccc3c2Oc2c(cccc2P(c2ccc(OC)cc2)c2cccc(OC)c2)S3)cc1.
What is the InChIKey of bis(4-methoxyphenyl)-[6-[(3-methoxyphenyl)-(4-methoxyphenyl)phosphanyl]phenoxathiin-4-yl]phosphane?
The InChIKey is IIPHQECMQHCXDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H34O5P2S/c1-41-27-14-20-31(21-15-27)46(32-22-16-28(42-2)17-23-32)35-10-6-12-37-39(35)45-40-36(11-7-13-38(40)48-37)47(33-24-18-29(43-3)19-25-33)34-9-5-8-30(26-34)44-4/h5-26H,1-4H3.
What are the key properties of bis(4-methoxyphenyl)-[6-[(3-methoxyphenyl)-(4-methoxyphenyl)phosphanyl]phenoxathiin-4-yl]phosphane?
bis(4-methoxyphenyl)-[6-[(3-methoxyphenyl)-(4-methoxyphenyl)phosphanyl]phenoxathiin-4-yl]phosphane has a molecular weight of 688.72 g/mol, XLogP of 7.49, 10 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for bis(4-methoxyphenyl)-[6-[(3-methoxyphenyl)-(4-methoxyphenyl)phosphanyl]phenoxathiin-4-yl]phosphane is sourced from PubChem (CID 127262675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).