bis[3-[(2-methylpropan-2-yl)oxy]phenyl]-[4-(phenanthren-9-ylmethoxy)phenyl]sulfanium;trifluoromethanesulfonate

C42H41F3O6S2 — CID 171924546

IUPACbis[3-[(2-methylpropan-2-yl)oxy]phenyl]-[4-(phenanthren-9-ylmethoxy)phenyl]sulfanium;trifluoromethanesulfonate
SMILESCC(C)(C)Oc1cccc([S+](c2ccc(OCc3cc4ccccc4c4ccccc34)cc2)c2cccc(OC(C)(C)C)c2)c1.O=S(=O)([O-])C(F)(F)F
InChIInChI=1S/C41H41O3S.CHF3O3S/c1-40(2,3)43-32-14-11-16-35(26-32)45(36-17-12-15-33(27-36)44-41(4,5)6)34-23-21-31(22-24-34)42-28-30-25-29-13-7-8-18-37(29)39-20-10-9-19-38(30)39;2-1(3,4)8(5,6)7/h7-27H,28H2,1-6H3;(H,5,6,7)/q+1;/p-1
InChIKeyJBSPEMYDOZUNNK-UHFFFAOYSA-M
MW762.91 g/mol
LogP11.07
Rot. Bonds8

About bis[3-[(2-methylpropan-2-yl)oxy]phenyl]-[4-(phenanthren-9-ylmethoxy)phenyl]sulfanium;trifluoromethanesulfonate

bis[3-[(2-methylpropan-2-yl)oxy]phenyl]-[4-(phenanthren-9-ylmethoxy)phenyl]sulfanium;trifluoromethanesulfonate (PubChem CID 171924546) has the molecular formula C42H41F3O6S2 and a molecular weight of 762.91 g/mol. Its IUPAC name is bis[3-[(2-methylpropan-2-yl)oxy]phenyl]-[4-(phenanthren-9-ylmethoxy)phenyl]sulfanium;trifluoromethanesulfonate.

Molecular Properties

Compound Namebis[3-[(2-methylpropan-2-yl)oxy]phenyl]-[4-(phenanthren-9-ylmethoxy)phenyl]sulfanium;trifluoromethanesulfonate
PubChem CID171924546
Molecular FormulaC42H41F3O6S2
Molecular Weight762.91 g/mol
Exact Mass762.23
IUPAC Namebis[3-[(2-methylpropan-2-yl)oxy]phenyl]-[4-(phenanthren-9-ylmethoxy)phenyl]sulfanium;trifluoromethanesulfonate
SMILESCC(C)(C)Oc1cccc([S+](c2ccc(OCc3cc4ccccc4c4ccccc34)cc2)c2cccc(OC(C)(C)C)c2)c1.O=S(=O)([O-])C(F)(F)F
InChIInChI=1S/C41H41O3S.CHF3O3S/c1-40(2,3)43-32-14-11-16-35(26-32)45(36-17-12-15-33(27-36)44-41(4,5)6)34-23-21-31(22-24-34)42-28-30-25-29-13-7-8-18-37(29)39-20-10-9-19-38(30)39;2-1(3,4)8(5,6)7/h7-27H,28H2,1-6H3;(H,5,6,7)/q+1;/p-1
InChIKeyJBSPEMYDOZUNNK-UHFFFAOYSA-M
XLogP11.07
TPSA84.89 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500762.91
LogP ≤ 511.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'charged_oxygen_or_sulfur_atoms', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}, {'alert_name': 'triflate', 'substructure': 'N/A'}

Analyze bis[3-[(2-methylpropan-2-yl)oxy]phenyl]-[4-(phenanthren-9-ylmethoxy)phenyl]sulfanium;trifluoromethanesulfonate with MolForge

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Related Compounds

[4-(anthracen-9-ylmethoxy)phenyl]-bis[3,4-bis[(2-methylpropan-2-yl)oxy]phenyl]sulfanium;trifluoromethanesulfonate
CID 171929909
[4-(anthracen-9-ylmethoxy)phenyl]-bis[3,4-bis[(2-methylpropan-2-yl)oxy]phenyl]sulfanium;trifluoromethanesulfonic acid
CID 157454400
1,1-difluoro-2-[4-[[4-[(2-methylpropan-2-yl)oxy]phenyl]-phenylsulfonio]phenoxy]ethanesulfonate
CID 154594394
[2-(2-anthracen-1-ylethoxy)phenyl]-bis[4-[(2-methylpropan-2-yl)oxy]phenyl]sulfanium;trifluoromethanesulfonate
CID 162622753
9-(phenoxymethyl)phenanthrene
CID 10265899
bis[4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]phenyl]-[2-(2-phenanthren-9-ylethoxymethoxy)phenyl]sulfanium;trifluoromethanesulfonate
CID 162622577
bis([4-[(2-methylpropan-2-yl)oxy]phenyl]-diphenylsulfanium);1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate;trifluoromethanesulfonate
CID 157300393
methane;(4-methoxyphenyl)-diphenylsulfanium;trifluoromethanesulfonate;bis(triphenylsulfanium)
CID 159553561
(4-pentoxyphenyl)-diphenylsulfanium;trifluoromethanesulfonate
CID 158064907
phenanthren-1-yl(diphenyl)sulfanium;trifluoromethanesulfonate
CID 18688732
[bis[4-[(2-methylpropan-2-yl)oxy]phenyl]-[2-(2-phenanthren-9-ylethoxymethoxy)phenyl]-λ4-sulfanyl] trifluoromethanesulfonate
CID 139785774
bis[4-[(2-methylpropan-2-yl)oxy]phenyl]-[3-(pyridin-4-ylmethoxy)phenyl]sulfanium;4-methylbenzenesulfonate
CID 22290305

Frequently Asked Questions

What is the IUPAC name of bis[3-[(2-methylpropan-2-yl)oxy]phenyl]-[4-(phenanthren-9-ylmethoxy)phenyl]sulfanium;trifluoromethanesulfonate?
The IUPAC name of bis[3-[(2-methylpropan-2-yl)oxy]phenyl]-[4-(phenanthren-9-ylmethoxy)phenyl]sulfanium;trifluoromethanesulfonate (CID 171924546) is bis[3-[(2-methylpropan-2-yl)oxy]phenyl]-[4-(phenanthren-9-ylmethoxy)phenyl]sulfanium;trifluoromethanesulfonate.
What is the SMILES notation for bis[3-[(2-methylpropan-2-yl)oxy]phenyl]-[4-(phenanthren-9-ylmethoxy)phenyl]sulfanium;trifluoromethanesulfonate?
The canonical SMILES for bis[3-[(2-methylpropan-2-yl)oxy]phenyl]-[4-(phenanthren-9-ylmethoxy)phenyl]sulfanium;trifluoromethanesulfonate is CC(C)(C)Oc1cccc([S+](c2ccc(OCc3cc4ccccc4c4ccccc34)cc2)c2cccc(OC(C)(C)C)c2)c1.O=S(=O)([O-])C(F)(F)F.
What is the InChIKey of bis[3-[(2-methylpropan-2-yl)oxy]phenyl]-[4-(phenanthren-9-ylmethoxy)phenyl]sulfanium;trifluoromethanesulfonate?
The InChIKey is JBSPEMYDOZUNNK-UHFFFAOYSA-M. The full InChI is InChI=1S/C41H41O3S.CHF3O3S/c1-40(2,3)43-32-14-11-16-35(26-32)45(36-17-12-15-33(27-36)44-41(4,5)6)34-23-21-31(22-24-34)42-28-30-25-29-13-7-8-18-37(29)39-20-10-9-19-38(30)39;2-1(3,4)8(5,6)7/h7-27H,28H2,1-6H3;(H,5,6,7)/q+1;/p-1.
What are the key properties of bis[3-[(2-methylpropan-2-yl)oxy]phenyl]-[4-(phenanthren-9-ylmethoxy)phenyl]sulfanium;trifluoromethanesulfonate?
bis[3-[(2-methylpropan-2-yl)oxy]phenyl]-[4-(phenanthren-9-ylmethoxy)phenyl]sulfanium;trifluoromethanesulfonate has a molecular weight of 762.91 g/mol, XLogP of 11.07, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for bis[3-[(2-methylpropan-2-yl)oxy]phenyl]-[4-(phenanthren-9-ylmethoxy)phenyl]sulfanium;trifluoromethanesulfonate is sourced from PubChem (CID 171924546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).