2-(4-methylcyclohexa-1,4-dien-1-yl)sulfanyl-10,11-bis[(4-methylphenyl)sulfanyl]-3,6,7-tris[[4-(trifluoromethoxy)phenyl]sulfanyl]triphenylene

C60H41F9O3S6 — CID 20661291

IUPAC2-(4-methylcyclohexa-1,4-dien-1-yl)sulfanyl-10,11-bis[(4-methylphenyl)sulfanyl]-3,6,7-tris[[4-(trifluoromethoxy)phenyl]sulfanyl]triphenylene
SMILESCC1=CCC(Sc2cc3c(cc2Sc2ccc(OC(F)(F)F)cc2)c2cc(Sc4ccc(OC(F)(F)F)cc4)c(Sc4ccc(OC(F)(F)F)cc4)cc2c2cc(Sc4ccc(C)cc4)c(Sc4ccc(C)cc4)cc32)=CC1
InChIInChI=1S/C60H41F9O3S6/c1-34-4-16-40(17-5-34)73-52-28-46-47(29-53(52)74-41-18-6-35(2)7-19-41)50-32-56(77-44-24-12-38(13-25-44)71-59(64,65)66)57(78-45-26-14-39(15-27-45)72-60(67,68)69)33-51(50)49-31-55(76-43-22-10-37(11-23-43)70-58(61,62)63)54(30-48(46)49)75-42-20-8-36(3)9-21-42/h4-8,10-19,21-33H,9,20H2,1-3H3
InChIKeyVCRYDAHSBVUIMB-UHFFFAOYSA-N
MW1173.37 g/mol
LogP21.93
Rot. Bonds15

About 2-(4-methylcyclohexa-1,4-dien-1-yl)sulfanyl-10,11-bis[(4-methylphenyl)sulfanyl]-3,6,7-tris[[4-(trifluoromethoxy)phenyl]sulfanyl]triphenylene

2-(4-methylcyclohexa-1,4-dien-1-yl)sulfanyl-10,11-bis[(4-methylphenyl)sulfanyl]-3,6,7-tris[[4-(trifluoromethoxy)phenyl]sulfanyl]triphenylene (PubChem CID 20661291) has the molecular formula C60H41F9O3S6 and a molecular weight of 1173.37 g/mol. Its IUPAC name is 2-(4-methylcyclohexa-1,4-dien-1-yl)sulfanyl-10,11-bis[(4-methylphenyl)sulfanyl]-3,6,7-tris[[4-(trifluoromethoxy)phenyl]sulfanyl]triphenylene.

Molecular Properties

Compound Name2-(4-methylcyclohexa-1,4-dien-1-yl)sulfanyl-10,11-bis[(4-methylphenyl)sulfanyl]-3,6,7-tris[[4-(trifluoromethoxy)phenyl]sulfanyl]triphenylene
PubChem CID20661291
Molecular FormulaC60H41F9O3S6
Molecular Weight1173.37 g/mol
Exact Mass1172.12
IUPAC Name2-(4-methylcyclohexa-1,4-dien-1-yl)sulfanyl-10,11-bis[(4-methylphenyl)sulfanyl]-3,6,7-tris[[4-(trifluoromethoxy)phenyl]sulfanyl]triphenylene
SMILESCC1=CCC(Sc2cc3c(cc2Sc2ccc(OC(F)(F)F)cc2)c2cc(Sc4ccc(OC(F)(F)F)cc4)c(Sc4ccc(OC(F)(F)F)cc4)cc2c2cc(Sc4ccc(C)cc4)c(Sc4ccc(C)cc4)cc32)=CC1
InChIInChI=1S/C60H41F9O3S6/c1-34-4-16-40(17-5-34)73-52-28-46-47(29-53(52)74-41-18-6-35(2)7-19-41)50-32-56(77-44-24-12-38(13-25-44)71-59(64,65)66)57(78-45-26-14-39(15-27-45)72-60(67,68)69)33-51(50)49-31-55(76-43-22-10-37(11-23-43)70-58(61,62)63)54(30-48(46)49)75-42-20-8-36(3)9-21-42/h4-8,10-19,21-33H,9,20H2,1-3H3
InChIKeyVCRYDAHSBVUIMB-UHFFFAOYSA-N
XLogP21.93
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds15
Heavy Atoms78
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001173.37
LogP ≤ 521.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Related Compounds

(Z)-(1,1-difluoro-5-(naphthalen-1-yl)pent-2-en-2-yl)(4-methoxyphenyl)sulfane
CID 162623284
(4-Methoxyphenylthio)pyrene
CID 129691164
9-(4-Methoxyphenyl)sulfanylanthracene
CID 134961540
2,3,6-Tris[(4-methylphenyl)sulfanyl]-7,10,11-tris[[4-(trifluoromethoxy)phenyl]sulfanyl]triphenylene
CID 53957590
5,14-Bis(4-methoxyphenyl)-9,18-bis(2,3,4,5,6-pentafluorophenyl)-12,22-dithiahexacyclo[11.7.1.14,20.02,11.03,8.017,21]docosa-1(20),2(11),3(8),4,6,9,13,15,17(21),18-decaene
CID 89547928
[Bis[4-[(2-methylpropan-2-yl)oxy]phenyl]-[4-(phenanthren-9-ylmethoxy)phenyl]-lambda4-sulfanyl] 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate
CID 139785767
[Bis[4-[(2-methylpropan-2-yl)oxy]phenyl]-[4-(phenanthren-9-ylmethoxy)phenyl]-lambda4-sulfanyl] trifluoromethanesulfonate
CID 139785776
3-[2-(4-Methoxyphenyl)ethyl]-2-[2-(4-methylphenyl)ethyl]-1-methylsulfanyl-4-[2-[4-(trifluoromethyl)phenyl]ethyl]benzene
CID 141078825
[(4-Tert-butylphenyl)-diphenyl-lambda4-sulfanyl] 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate;[(4-methoxyphenyl)-diphenyl-lambda4-sulfanyl] 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate;[naphthalen-1-yl(diphenyl)-lambda4-sulfanyl] 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate
CID 141612337
2-[4-(Trifluoromethoxy)cyclohexa-1,4-dien-1-yl]sulfanyl-3,6,7,10,11-pentakis[[4-(trifluoromethoxy)phenyl]sulfanyl]triphenylene
CID 145814529
1-Benzyl-4-methylbenzene;1-[1,1,1,3,3,3-hexafluoro-2-(4-methylphenyl)propan-2-yl]-4-methylbenzene;1-methyl-4-(4-methylphenoxy)benzene;1-methyl-3-[2-(4-methylphenyl)propan-2-yl]benzene;1-methyl-4-[2-(4-methylphenyl)propan-2-yl]benzene;1-methyl-4-(4-methylphenyl)sulfanylbenzene;1-methyl-4-(4-methylphenyl)sulfonylbenzene;1,2,3-trimethyl-5-(3,4,5-trimethylphenyl)sulfonylbenzene;1,3-xylene;1,4-xylene
CID 157138704
1-Tert-butyl-3,5-dimethylbenzene;1,4-dimethylnaphthalene;2,6-dimethylnaphthalene;1-[1,1,1,3,3,3-hexafluoro-2-(4-methylphenyl)propan-2-yl]-4-methylbenzene;1-methyl-4-(4-methylphenoxy)benzene;1-methyl-4-(4-methylphenyl)benzene;bis(1-methyl-4-(4-methylphenyl)sulfonylbenzene);1,3-xylene
CID 157223753

Frequently Asked Questions

What is the IUPAC name of 2-(4-methylcyclohexa-1,4-dien-1-yl)sulfanyl-10,11-bis[(4-methylphenyl)sulfanyl]-3,6,7-tris[[4-(trifluoromethoxy)phenyl]sulfanyl]triphenylene?
The IUPAC name of 2-(4-methylcyclohexa-1,4-dien-1-yl)sulfanyl-10,11-bis[(4-methylphenyl)sulfanyl]-3,6,7-tris[[4-(trifluoromethoxy)phenyl]sulfanyl]triphenylene (CID 20661291) is 2-(4-methylcyclohexa-1,4-dien-1-yl)sulfanyl-10,11-bis[(4-methylphenyl)sulfanyl]-3,6,7-tris[[4-(trifluoromethoxy)phenyl]sulfanyl]triphenylene.
What is the SMILES notation for 2-(4-methylcyclohexa-1,4-dien-1-yl)sulfanyl-10,11-bis[(4-methylphenyl)sulfanyl]-3,6,7-tris[[4-(trifluoromethoxy)phenyl]sulfanyl]triphenylene?
The canonical SMILES for 2-(4-methylcyclohexa-1,4-dien-1-yl)sulfanyl-10,11-bis[(4-methylphenyl)sulfanyl]-3,6,7-tris[[4-(trifluoromethoxy)phenyl]sulfanyl]triphenylene is CC1=CCC(Sc2cc3c(cc2Sc2ccc(OC(F)(F)F)cc2)c2cc(Sc4ccc(OC(F)(F)F)cc4)c(Sc4ccc(OC(F)(F)F)cc4)cc2c2cc(Sc4ccc(C)cc4)c(Sc4ccc(C)cc4)cc32)=CC1.
What is the InChIKey of 2-(4-methylcyclohexa-1,4-dien-1-yl)sulfanyl-10,11-bis[(4-methylphenyl)sulfanyl]-3,6,7-tris[[4-(trifluoromethoxy)phenyl]sulfanyl]triphenylene?
The InChIKey is VCRYDAHSBVUIMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C60H41F9O3S6/c1-34-4-16-40(17-5-34)73-52-28-46-47(29-53(52)74-41-18-6-35(2)7-19-41)50-32-56(77-44-24-12-38(13-25-44)71-59(64,65)66)57(78-45-26-14-39(15-27-45)72-60(67,68)69)33-51(50)49-31-55(76-43-22-10-37(11-23-43)70-58(61,62)63)54(30-48(46)49)75-42-20-8-36(3)9-21-42/h4-8,10-19,21-33H,9,20H2,1-3H3.
What are the key properties of 2-(4-methylcyclohexa-1,4-dien-1-yl)sulfanyl-10,11-bis[(4-methylphenyl)sulfanyl]-3,6,7-tris[[4-(trifluoromethoxy)phenyl]sulfanyl]triphenylene?
2-(4-methylcyclohexa-1,4-dien-1-yl)sulfanyl-10,11-bis[(4-methylphenyl)sulfanyl]-3,6,7-tris[[4-(trifluoromethoxy)phenyl]sulfanyl]triphenylene has a molecular weight of 1173.37 g/mol, XLogP of 21.93, 15 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-methylcyclohexa-1,4-dien-1-yl)sulfanyl-10,11-bis[(4-methylphenyl)sulfanyl]-3,6,7-tris[[4-(trifluoromethoxy)phenyl]sulfanyl]triphenylene is sourced from PubChem (CID 20661291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).