1-[1,1,1,3,3,3-hexafluoro-2-[4-[4-(4-nitrophenyl)sulfanylphenyl]phenyl]propan-2-yl]-4-[4-(4-nitrophenyl)sulfanylphenyl]benzene

C39H24F6N2O4S2 — CID 175344107

IUPAC1-[1,1,1,3,3,3-hexafluoro-2-[4-[4-(4-nitrophenyl)sulfanylphenyl]phenyl]propan-2-yl]-4-[4-(4-nitrophenyl)sulfanylphenyl]benzene
SMILESO=[N+]([O-])c1ccc(Sc2ccc(-c3ccc(C(c4ccc(-c5ccc(Sc6ccc([N+](=O)[O-])cc6)cc5)cc4)(C(F)(F)F)C(F)(F)F)cc3)cc2)cc1
InChIInChI=1S/C39H24F6N2O4S2/c40-38(41,42)37(39(43,44)45,29-9-1-25(2-10-29)27-5-17-33(18-6-27)52-35-21-13-31(14-22-35)46(48)49)30-11-3-26(4-12-30)28-7-19-34(20-8-28)53-36-23-15-32(16-24-36)47(50)51/h1-24H
InChIKeyBMIHYMWIEQBMEY-UHFFFAOYSA-N
MW762.75 g/mol
LogP12.55
Rot. Bonds10

About 1-[1,1,1,3,3,3-hexafluoro-2-[4-[4-(4-nitrophenyl)sulfanylphenyl]phenyl]propan-2-yl]-4-[4-(4-nitrophenyl)sulfanylphenyl]benzene

1-[1,1,1,3,3,3-hexafluoro-2-[4-[4-(4-nitrophenyl)sulfanylphenyl]phenyl]propan-2-yl]-4-[4-(4-nitrophenyl)sulfanylphenyl]benzene (PubChem CID 175344107) has the molecular formula C39H24F6N2O4S2 and a molecular weight of 762.75 g/mol. Its IUPAC name is 1-[1,1,1,3,3,3-hexafluoro-2-[4-[4-(4-nitrophenyl)sulfanylphenyl]phenyl]propan-2-yl]-4-[4-(4-nitrophenyl)sulfanylphenyl]benzene.

Molecular Properties

Compound Name1-[1,1,1,3,3,3-hexafluoro-2-[4-[4-(4-nitrophenyl)sulfanylphenyl]phenyl]propan-2-yl]-4-[4-(4-nitrophenyl)sulfanylphenyl]benzene
PubChem CID175344107
Molecular FormulaC39H24F6N2O4S2
Molecular Weight762.75 g/mol
Exact Mass762.11
IUPAC Name1-[1,1,1,3,3,3-hexafluoro-2-[4-[4-(4-nitrophenyl)sulfanylphenyl]phenyl]propan-2-yl]-4-[4-(4-nitrophenyl)sulfanylphenyl]benzene
SMILESO=[N+]([O-])c1ccc(Sc2ccc(-c3ccc(C(c4ccc(-c5ccc(Sc6ccc([N+](=O)[O-])cc6)cc5)cc4)(C(F)(F)F)C(F)(F)F)cc3)cc2)cc1
InChIInChI=1S/C39H24F6N2O4S2/c40-38(41,42)37(39(43,44)45,29-9-1-25(2-10-29)27-5-17-33(18-6-27)52-35-21-13-31(14-22-35)46(48)49)30-11-3-26(4-12-30)28-7-19-34(20-8-28)53-36-23-15-32(16-24-36)47(50)51/h1-24H
InChIKeyBMIHYMWIEQBMEY-UHFFFAOYSA-N
XLogP12.55
TPSA86.28 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500762.75
LogP ≤ 512.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

1-nitro-4-(4-nitrophenyl)sulfanylbenzene
CID 14655
1-[difluoro-(4-nitrophenyl)sulfanylmethyl]sulfanyl-4-nitrobenzene
CID 12670654
1-[4-(4-bromophenyl)sulfanylphenyl]sulfanyl-4-nitrobenzene
CID 11774413
1-nitro-4-(trifluoromethoxysulfanyl)benzene
CID 21203462
1-nitro-4-[4-[4-(4-nitrophenyl)sulfanylphenyl]sulfonylphenyl]sulfanylbenzene
CID 71326517
1-iodo-4-(4-nitrophenyl)sulfanyl-2-(trifluoromethyl)benzene
CID 91877782
1,2,3,4,5-pentafluoro-6-(4-nitrophenyl)sulfanylbenzene
CID 4829641
1-[difluoro-(4-nitrophenyl)sulfanylmethyl]sulfanyl-4-methylbenzene
CID 175970464
1-nitro-4-(1,1,2,2,2-pentafluoroethoxysulfanyl)benzene
CID 171061621
1,1,1-trifluoro-2-(4-nitrophenyl)propan-2-ol
CID 58813053
[4-(4-nitrophenyl)sulfanylphenyl]methanol
CID 63835646
2-[4-[1,1,1,3,3,3-hexafluoro-2-[4-[(5-nitro-2-pyridinyl)oxy]phenyl]propan-2-yl]phenoxy]-5-nitropyridine
CID 132567219

Frequently Asked Questions

What is the IUPAC name of 1-[1,1,1,3,3,3-hexafluoro-2-[4-[4-(4-nitrophenyl)sulfanylphenyl]phenyl]propan-2-yl]-4-[4-(4-nitrophenyl)sulfanylphenyl]benzene?
The IUPAC name of 1-[1,1,1,3,3,3-hexafluoro-2-[4-[4-(4-nitrophenyl)sulfanylphenyl]phenyl]propan-2-yl]-4-[4-(4-nitrophenyl)sulfanylphenyl]benzene (CID 175344107) is 1-[1,1,1,3,3,3-hexafluoro-2-[4-[4-(4-nitrophenyl)sulfanylphenyl]phenyl]propan-2-yl]-4-[4-(4-nitrophenyl)sulfanylphenyl]benzene.
What is the SMILES notation for 1-[1,1,1,3,3,3-hexafluoro-2-[4-[4-(4-nitrophenyl)sulfanylphenyl]phenyl]propan-2-yl]-4-[4-(4-nitrophenyl)sulfanylphenyl]benzene?
The canonical SMILES for 1-[1,1,1,3,3,3-hexafluoro-2-[4-[4-(4-nitrophenyl)sulfanylphenyl]phenyl]propan-2-yl]-4-[4-(4-nitrophenyl)sulfanylphenyl]benzene is O=[N+]([O-])c1ccc(Sc2ccc(-c3ccc(C(c4ccc(-c5ccc(Sc6ccc([N+](=O)[O-])cc6)cc5)cc4)(C(F)(F)F)C(F)(F)F)cc3)cc2)cc1.
What is the InChIKey of 1-[1,1,1,3,3,3-hexafluoro-2-[4-[4-(4-nitrophenyl)sulfanylphenyl]phenyl]propan-2-yl]-4-[4-(4-nitrophenyl)sulfanylphenyl]benzene?
The InChIKey is BMIHYMWIEQBMEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H24F6N2O4S2/c40-38(41,42)37(39(43,44)45,29-9-1-25(2-10-29)27-5-17-33(18-6-27)52-35-21-13-31(14-22-35)46(48)49)30-11-3-26(4-12-30)28-7-19-34(20-8-28)53-36-23-15-32(16-24-36)47(50)51/h1-24H.
What are the key properties of 1-[1,1,1,3,3,3-hexafluoro-2-[4-[4-(4-nitrophenyl)sulfanylphenyl]phenyl]propan-2-yl]-4-[4-(4-nitrophenyl)sulfanylphenyl]benzene?
1-[1,1,1,3,3,3-hexafluoro-2-[4-[4-(4-nitrophenyl)sulfanylphenyl]phenyl]propan-2-yl]-4-[4-(4-nitrophenyl)sulfanylphenyl]benzene has a molecular weight of 762.75 g/mol, XLogP of 12.55, 10 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1,1,1,3,3,3-hexafluoro-2-[4-[4-(4-nitrophenyl)sulfanylphenyl]phenyl]propan-2-yl]-4-[4-(4-nitrophenyl)sulfanylphenyl]benzene is sourced from PubChem (CID 175344107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).