1-[4-[4-[4-[4-[2,6-dimethyl-4-(3,4,5-trimethylphenyl)sulfonylphenoxy]-2,3,5,6-tetrafluorophenyl]-2,3,5,6-tetrafluorophenoxy]-2,3,5,6-tetrafluorophenyl]-2,3,5,6-tetrafluorophenoxy]-4-methoxy-2,3,5,6-tetraphenylbenzene

C72H42F16O6S — CID 59266895

IUPAC1-[4-[4-[4-[4-[2,6-dimethyl-4-(3,4,5-trimethylphenyl)sulfonylphenoxy]-2,3,5,6-tetrafluorophenyl]-2,3,5,6-tetrafluorophenoxy]-2,3,5,6-tetrafluorophenyl]-2,3,5,6-tetrafluorophenoxy]-4-methoxy-2,3,5,6-tetraphenylbenzene
SMILESCOc1c(-c2ccccc2)c(-c2ccccc2)c(Oc2c(F)c(F)c(-c3c(F)c(F)c(Oc4c(F)c(F)c(-c5c(F)c(F)c(Oc6c(C)cc(S(=O)(=O)c7cc(C)c(C)c(C)c7)cc6C)c(F)c5F)c(F)c4F)c(F)c3F)c(F)c2F)c(-c2ccccc2)c1-c1ccccc1
InChIInChI=1S/C72H42F16O6S/c1-31-27-40(28-32(2)35(31)5)95(89,90)41-29-33(3)66(34(4)30-41)92-69-58(81)50(73)46(51(74)59(69)82)48-54(77)62(85)71(63(86)55(48)78)94-72-64(87)56(79)49(57(80)65(72)88)47-52(75)60(83)70(61(84)53(47)76)93-68-44(38-23-15-9-16-24-38)42(36-19-11-7-12-20-36)67(91-6)43(37-21-13-8-14-22-37)45(68)39-25-17-10-18-26-39/h7-30H,1-6H3
InChIKeyNSJJFUNRSRVBFA-UHFFFAOYSA-N
MW1339.16 g/mol
LogP21.67
Rot. Bonds15

About 1-[4-[4-[4-[4-[2,6-dimethyl-4-(3,4,5-trimethylphenyl)sulfonylphenoxy]-2,3,5,6-tetrafluorophenyl]-2,3,5,6-tetrafluorophenoxy]-2,3,5,6-tetrafluorophenyl]-2,3,5,6-tetrafluorophenoxy]-4-methoxy-2,3,5,6-tetraphenylbenzene

1-[4-[4-[4-[4-[2,6-dimethyl-4-(3,4,5-trimethylphenyl)sulfonylphenoxy]-2,3,5,6-tetrafluorophenyl]-2,3,5,6-tetrafluorophenoxy]-2,3,5,6-tetrafluorophenyl]-2,3,5,6-tetrafluorophenoxy]-4-methoxy-2,3,5,6-tetraphenylbenzene (PubChem CID 59266895) has the molecular formula C72H42F16O6S and a molecular weight of 1339.16 g/mol. Its IUPAC name is 1-[4-[4-[4-[4-[2,6-dimethyl-4-(3,4,5-trimethylphenyl)sulfonylphenoxy]-2,3,5,6-tetrafluorophenyl]-2,3,5,6-tetrafluorophenoxy]-2,3,5,6-tetrafluorophenyl]-2,3,5,6-tetrafluorophenoxy]-4-methoxy-2,3,5,6-tetraphenylbenzene.

Molecular Properties

Compound Name1-[4-[4-[4-[4-[2,6-dimethyl-4-(3,4,5-trimethylphenyl)sulfonylphenoxy]-2,3,5,6-tetrafluorophenyl]-2,3,5,6-tetrafluorophenoxy]-2,3,5,6-tetrafluorophenyl]-2,3,5,6-tetrafluorophenoxy]-4-methoxy-2,3,5,6-tetraphenylbenzene
PubChem CID59266895
Molecular FormulaC72H42F16O6S
Molecular Weight1339.16 g/mol
Exact Mass1338.24
IUPAC Name1-[4-[4-[4-[4-[2,6-dimethyl-4-(3,4,5-trimethylphenyl)sulfonylphenoxy]-2,3,5,6-tetrafluorophenyl]-2,3,5,6-tetrafluorophenoxy]-2,3,5,6-tetrafluorophenyl]-2,3,5,6-tetrafluorophenoxy]-4-methoxy-2,3,5,6-tetraphenylbenzene
SMILESCOc1c(-c2ccccc2)c(-c2ccccc2)c(Oc2c(F)c(F)c(-c3c(F)c(F)c(Oc4c(F)c(F)c(-c5c(F)c(F)c(Oc6c(C)cc(S(=O)(=O)c7cc(C)c(C)c(C)c7)cc6C)c(F)c5F)c(F)c4F)c(F)c3F)c(F)c2F)c(-c2ccccc2)c1-c1ccccc1
InChIInChI=1S/C72H42F16O6S/c1-31-27-40(28-32(2)35(31)5)95(89,90)41-29-33(3)66(34(4)30-41)92-69-58(81)50(73)46(51(74)59(69)82)48-54(77)62(85)71(63(86)55(48)78)94-72-64(87)56(79)49(57(80)65(72)88)47-52(75)60(83)70(61(84)53(47)76)93-68-44(38-23-15-9-16-24-38)42(36-19-11-7-12-20-36)67(91-6)43(37-21-13-8-14-22-37)45(68)39-25-17-10-18-26-39/h7-30H,1-6H3
InChIKeyNSJJFUNRSRVBFA-UHFFFAOYSA-N
XLogP21.67
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds15
Heavy Atoms95
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001339.16
LogP ≤ 521.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

Analyze 1-[4-[4-[4-[4-[2,6-dimethyl-4-(3,4,5-trimethylphenyl)sulfonylphenoxy]-2,3,5,6-tetrafluorophenyl]-2,3,5,6-tetrafluorophenoxy]-2,3,5,6-tetrafluorophenyl]-2,3,5,6-tetrafluorophenoxy]-4-methoxy-2,3,5,6-tetraphenylbenzene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[4-[4-[4-[2,6-dimethyl-4-(3,4,5-trimethylphenyl)sulfonylphenoxy]-2,3,5,6-tetrafluorophenyl]-2,3,5,6-tetrafluorophenoxy]-2,3,5,6-tetrafluorophenyl]-2,3,5,6-tetrafluorophenoxy]-4-methoxy-2,3,5,6-tetraphenylbenzene?
The IUPAC name of 1-[4-[4-[4-[4-[2,6-dimethyl-4-(3,4,5-trimethylphenyl)sulfonylphenoxy]-2,3,5,6-tetrafluorophenyl]-2,3,5,6-tetrafluorophenoxy]-2,3,5,6-tetrafluorophenyl]-2,3,5,6-tetrafluorophenoxy]-4-methoxy-2,3,5,6-tetraphenylbenzene (CID 59266895) is 1-[4-[4-[4-[4-[2,6-dimethyl-4-(3,4,5-trimethylphenyl)sulfonylphenoxy]-2,3,5,6-tetrafluorophenyl]-2,3,5,6-tetrafluorophenoxy]-2,3,5,6-tetrafluorophenyl]-2,3,5,6-tetrafluorophenoxy]-4-methoxy-2,3,5,6-tetraphenylbenzene.
What is the SMILES notation for 1-[4-[4-[4-[4-[2,6-dimethyl-4-(3,4,5-trimethylphenyl)sulfonylphenoxy]-2,3,5,6-tetrafluorophenyl]-2,3,5,6-tetrafluorophenoxy]-2,3,5,6-tetrafluorophenyl]-2,3,5,6-tetrafluorophenoxy]-4-methoxy-2,3,5,6-tetraphenylbenzene?
The canonical SMILES for 1-[4-[4-[4-[4-[2,6-dimethyl-4-(3,4,5-trimethylphenyl)sulfonylphenoxy]-2,3,5,6-tetrafluorophenyl]-2,3,5,6-tetrafluorophenoxy]-2,3,5,6-tetrafluorophenyl]-2,3,5,6-tetrafluorophenoxy]-4-methoxy-2,3,5,6-tetraphenylbenzene is COc1c(-c2ccccc2)c(-c2ccccc2)c(Oc2c(F)c(F)c(-c3c(F)c(F)c(Oc4c(F)c(F)c(-c5c(F)c(F)c(Oc6c(C)cc(S(=O)(=O)c7cc(C)c(C)c(C)c7)cc6C)c(F)c5F)c(F)c4F)c(F)c3F)c(F)c2F)c(-c2ccccc2)c1-c1ccccc1.
What is the InChIKey of 1-[4-[4-[4-[4-[2,6-dimethyl-4-(3,4,5-trimethylphenyl)sulfonylphenoxy]-2,3,5,6-tetrafluorophenyl]-2,3,5,6-tetrafluorophenoxy]-2,3,5,6-tetrafluorophenyl]-2,3,5,6-tetrafluorophenoxy]-4-methoxy-2,3,5,6-tetraphenylbenzene?
The InChIKey is NSJJFUNRSRVBFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C72H42F16O6S/c1-31-27-40(28-32(2)35(31)5)95(89,90)41-29-33(3)66(34(4)30-41)92-69-58(81)50(73)46(51(74)59(69)82)48-54(77)62(85)71(63(86)55(48)78)94-72-64(87)56(79)49(57(80)65(72)88)47-52(75)60(83)70(61(84)53(47)76)93-68-44(38-23-15-9-16-24-38)42(36-19-11-7-12-20-36)67(91-6)43(37-21-13-8-14-22-37)45(68)39-25-17-10-18-26-39/h7-30H,1-6H3.
What are the key properties of 1-[4-[4-[4-[4-[2,6-dimethyl-4-(3,4,5-trimethylphenyl)sulfonylphenoxy]-2,3,5,6-tetrafluorophenyl]-2,3,5,6-tetrafluorophenoxy]-2,3,5,6-tetrafluorophenyl]-2,3,5,6-tetrafluorophenoxy]-4-methoxy-2,3,5,6-tetraphenylbenzene?
1-[4-[4-[4-[4-[2,6-dimethyl-4-(3,4,5-trimethylphenyl)sulfonylphenoxy]-2,3,5,6-tetrafluorophenyl]-2,3,5,6-tetrafluorophenoxy]-2,3,5,6-tetrafluorophenyl]-2,3,5,6-tetrafluorophenoxy]-4-methoxy-2,3,5,6-tetraphenylbenzene has a molecular weight of 1339.16 g/mol, XLogP of 21.67, 15 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[4-[4-[4-[2,6-dimethyl-4-(3,4,5-trimethylphenyl)sulfonylphenoxy]-2,3,5,6-tetrafluorophenyl]-2,3,5,6-tetrafluorophenoxy]-2,3,5,6-tetrafluorophenyl]-2,3,5,6-tetrafluorophenoxy]-4-methoxy-2,3,5,6-tetraphenylbenzene is sourced from PubChem (CID 59266895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).