1-[3,4-bis[(2-methylpropan-2-yl)oxy]phenyl]sulfanyl-2,3,4-tris[4-[(2-methylpropan-2-yl)oxy]phenyl]benzene

C50H62O5S — CID 172680165

IUPAC1-[3,4-bis[(2-methylpropan-2-yl)oxy]phenyl]sulfanyl-2,3,4-tris[4-[(2-methylpropan-2-yl)oxy]phenyl]benzene
SMILESCC(C)(C)Oc1ccc(-c2ccc(Sc3ccc(OC(C)(C)C)c(OC(C)(C)C)c3)c(-c3ccc(OC(C)(C)C)cc3)c2-c2ccc(OC(C)(C)C)cc2)cc1
InChIInChI=1S/C50H62O5S/c1-46(2,3)51-36-22-16-33(17-23-36)40-29-31-43(56-39-28-30-41(54-49(10,11)12)42(32-39)55-50(13,14)15)45(35-20-26-38(27-21-35)53-48(7,8)9)44(40)34-18-24-37(25-19-34)52-47(4,5)6/h16-32H,1-15H3
InChIKeyAHAPGLMYVFNUOK-UHFFFAOYSA-N
MW775.11 g/mol
LogP14.73
Rot. Bonds10

About 1-[3,4-bis[(2-methylpropan-2-yl)oxy]phenyl]sulfanyl-2,3,4-tris[4-[(2-methylpropan-2-yl)oxy]phenyl]benzene

1-[3,4-bis[(2-methylpropan-2-yl)oxy]phenyl]sulfanyl-2,3,4-tris[4-[(2-methylpropan-2-yl)oxy]phenyl]benzene (PubChem CID 172680165) has the molecular formula C50H62O5S and a molecular weight of 775.11 g/mol. Its IUPAC name is 1-[3,4-bis[(2-methylpropan-2-yl)oxy]phenyl]sulfanyl-2,3,4-tris[4-[(2-methylpropan-2-yl)oxy]phenyl]benzene.

Molecular Properties

Compound Name1-[3,4-bis[(2-methylpropan-2-yl)oxy]phenyl]sulfanyl-2,3,4-tris[4-[(2-methylpropan-2-yl)oxy]phenyl]benzene
PubChem CID172680165
Molecular FormulaC50H62O5S
Molecular Weight775.11 g/mol
Exact Mass774.43
IUPAC Name1-[3,4-bis[(2-methylpropan-2-yl)oxy]phenyl]sulfanyl-2,3,4-tris[4-[(2-methylpropan-2-yl)oxy]phenyl]benzene
SMILESCC(C)(C)Oc1ccc(-c2ccc(Sc3ccc(OC(C)(C)C)c(OC(C)(C)C)c3)c(-c3ccc(OC(C)(C)C)cc3)c2-c2ccc(OC(C)(C)C)cc2)cc1
InChIInChI=1S/C50H62O5S/c1-46(2,3)51-36-22-16-33(17-23-36)40-29-31-43(56-39-28-30-41(54-49(10,11)12)42(32-39)55-50(13,14)15)45(35-20-26-38(27-21-35)53-48(7,8)9)44(40)34-18-24-37(25-19-34)52-47(4,5)6/h16-32H,1-15H3
InChIKeyAHAPGLMYVFNUOK-UHFFFAOYSA-N
XLogP14.73
TPSA46.15 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500775.11
LogP ≤ 514.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

1-[(2-methylpropan-2-yl)oxy]-4-[4-[(2-methylpropan-2-yl)oxy]phenyl]sulfanylbenzene
CID 126746102
1,2-bis[4-[(2-methylpropan-2-yl)oxy]phenyl]-3-phenylsulfanylbenzene;trifluoromethanesulfonic acid
CID 171928092
4-[2-[3,4-bis[(2-methylpropan-2-yl)oxy]phenyl]phenyl]-1,2-bis[(2-methylpropan-2-yl)oxy]benzene
CID 150309669
1,2-bis[(2-methylpropan-2-yl)oxy]-4-(2-phenylphenyl)benzene
CID 174752402
1-[(2-methylpropan-2-yl)oxy]-4-[4-(4-methylsulfanylphenyl)sulfanylphenyl]sulfanylbenzene
CID 101200720
trichloro-[4-[(2-methylpropan-2-yl)oxy]phenyl]silane
CID 71403071
4-[4-[(2-methylpropan-2-yl)oxy]phenyl]sulfanylbenzenethiol
CID 101200718
1,2-bis(4-chlorophenyl)-3-[(2-methylpropan-2-yl)oxy]benzene
CID 173271826
3-[2-methoxy-4-[4-[(2-methylpropan-2-yl)oxy]phenyl]-3-phenylphenoxy]-N,N-dimethylpropan-1-amine
CID 141046046
2,4,6-tris[4-[(2-methylpropan-2-yl)oxy]phenyl]pyrylium
CID 139768920
1-tert-butyl-4-[4-[4-[4-[(2-methylpropan-2-yl)oxy]phenoxy]phenoxy]phenyl]sulfanylbenzene
CID 129089574
2-(4-chlorophenyl)-1-[2-(4-chlorophenyl)-4-methoxyphenyl]sulfanyl-4-methoxybenzene
CID 141399604

Frequently Asked Questions

What is the IUPAC name of 1-[3,4-bis[(2-methylpropan-2-yl)oxy]phenyl]sulfanyl-2,3,4-tris[4-[(2-methylpropan-2-yl)oxy]phenyl]benzene?
The IUPAC name of 1-[3,4-bis[(2-methylpropan-2-yl)oxy]phenyl]sulfanyl-2,3,4-tris[4-[(2-methylpropan-2-yl)oxy]phenyl]benzene (CID 172680165) is 1-[3,4-bis[(2-methylpropan-2-yl)oxy]phenyl]sulfanyl-2,3,4-tris[4-[(2-methylpropan-2-yl)oxy]phenyl]benzene.
What is the SMILES notation for 1-[3,4-bis[(2-methylpropan-2-yl)oxy]phenyl]sulfanyl-2,3,4-tris[4-[(2-methylpropan-2-yl)oxy]phenyl]benzene?
The canonical SMILES for 1-[3,4-bis[(2-methylpropan-2-yl)oxy]phenyl]sulfanyl-2,3,4-tris[4-[(2-methylpropan-2-yl)oxy]phenyl]benzene is CC(C)(C)Oc1ccc(-c2ccc(Sc3ccc(OC(C)(C)C)c(OC(C)(C)C)c3)c(-c3ccc(OC(C)(C)C)cc3)c2-c2ccc(OC(C)(C)C)cc2)cc1.
What is the InChIKey of 1-[3,4-bis[(2-methylpropan-2-yl)oxy]phenyl]sulfanyl-2,3,4-tris[4-[(2-methylpropan-2-yl)oxy]phenyl]benzene?
The InChIKey is AHAPGLMYVFNUOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H62O5S/c1-46(2,3)51-36-22-16-33(17-23-36)40-29-31-43(56-39-28-30-41(54-49(10,11)12)42(32-39)55-50(13,14)15)45(35-20-26-38(27-21-35)53-48(7,8)9)44(40)34-18-24-37(25-19-34)52-47(4,5)6/h16-32H,1-15H3.
What are the key properties of 1-[3,4-bis[(2-methylpropan-2-yl)oxy]phenyl]sulfanyl-2,3,4-tris[4-[(2-methylpropan-2-yl)oxy]phenyl]benzene?
1-[3,4-bis[(2-methylpropan-2-yl)oxy]phenyl]sulfanyl-2,3,4-tris[4-[(2-methylpropan-2-yl)oxy]phenyl]benzene has a molecular weight of 775.11 g/mol, XLogP of 14.73, 10 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3,4-bis[(2-methylpropan-2-yl)oxy]phenyl]sulfanyl-2,3,4-tris[4-[(2-methylpropan-2-yl)oxy]phenyl]benzene is sourced from PubChem (CID 172680165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).