ethane;1-[2-methyl-5-[4-methyl-3,5-di(thianthren-1-yl)phenyl]sulfanyl-3-thianthren-1-ylphenyl]thianthrene

C66H50S9 — CID 176994649

IUPACethane;1-[2-methyl-5-[4-methyl-3,5-di(thianthren-1-yl)phenyl]sulfanyl-3-thianthren-1-ylphenyl]thianthrene
SMILESCC.CC.Cc1c(-c2cccc3c2Sc2ccccc2S3)cc(Sc2cc(-c3cccc4c3Sc3ccccc3S4)c(C)c(-c3cccc4c3Sc3ccccc3S4)c2)cc1-c1cccc2c1Sc1ccccc1S2
InChIInChI=1S/C62H38S9.2C2H6/c1-35-43(39-15-11-27-55-59(39)68-51-23-7-3-19-47(51)64-55)31-37(32-44(35)40-16-12-28-56-60(40)69-52-24-8-4-20-48(52)65-56)63-38-33-45(41-17-13-29-57-61(41)70-53-25-9-5-21-49(53)66-57)36(2)46(34-38)42-18-14-30-58-62(42)71-54-26-10-6-22-50(54)67-58;2*1-2/h3-34H,1-2H3;2*1-2H3
InChIKeyICWWSTMGPHPPFZ-UHFFFAOYSA-N
MW1131.73 g/mol
LogP23.64
Rot. Bonds6

About ethane;1-[2-methyl-5-[4-methyl-3,5-di(thianthren-1-yl)phenyl]sulfanyl-3-thianthren-1-ylphenyl]thianthrene

ethane;1-[2-methyl-5-[4-methyl-3,5-di(thianthren-1-yl)phenyl]sulfanyl-3-thianthren-1-ylphenyl]thianthrene (PubChem CID 176994649) has the molecular formula C66H50S9 and a molecular weight of 1131.73 g/mol. Its IUPAC name is ethane;1-[2-methyl-5-[4-methyl-3,5-di(thianthren-1-yl)phenyl]sulfanyl-3-thianthren-1-ylphenyl]thianthrene.

Molecular Properties

Compound Nameethane;1-[2-methyl-5-[4-methyl-3,5-di(thianthren-1-yl)phenyl]sulfanyl-3-thianthren-1-ylphenyl]thianthrene
PubChem CID176994649
Molecular FormulaC66H50S9
Molecular Weight1131.73 g/mol
Exact Mass1130.14
IUPAC Nameethane;1-[2-methyl-5-[4-methyl-3,5-di(thianthren-1-yl)phenyl]sulfanyl-3-thianthren-1-ylphenyl]thianthrene
SMILESCC.CC.Cc1c(-c2cccc3c2Sc2ccccc2S3)cc(Sc2cc(-c3cccc4c3Sc3ccccc3S4)c(C)c(-c3cccc4c3Sc3ccccc3S4)c2)cc1-c1cccc2c1Sc1ccccc1S2
InChIInChI=1S/C62H38S9.2C2H6/c1-35-43(39-15-11-27-55-59(39)68-51-23-7-3-19-47(51)64-55)31-37(32-44(35)40-16-12-28-56-60(40)69-52-24-8-4-20-48(52)65-56)63-38-33-45(41-17-13-29-57-61(41)70-53-25-9-5-21-49(53)66-57)36(2)46(34-38)42-18-14-30-58-62(42)71-54-26-10-6-22-50(54)67-58;2*1-2/h3-34H,1-2H3;2*1-2H3
InChIKeyICWWSTMGPHPPFZ-UHFFFAOYSA-N
XLogP23.64
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms75
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001131.73
LogP ≤ 523.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Related Compounds

2-(4-methylphenyl)-7-thiabicyclo[4.1.0]hepta-1,3,5-triene
CID 89457439
1-[8-[2-methyl-3-(2-methylphenyl)sulfanylphenyl]dibenzothiophen-2-yl]thianthrene
CID 154968333
ethane;1-methylthianthrene;2-methylthianthrene
CID 160659064
2-thianthren-1-yl-1,3-oxazole
CID 159693848
CID 160621349
CID 160621349
2-[3-(2,6-diphenylpyrimidin-4-yl)-4-thianthren-1-ylphenyl]-4,6-diphenyl-1,3,5-triazine
CID 174259355
9,9-dimethyl-N-(4-phenylphenyl)-N-(4-thianthren-1-ylphenyl)fluoren-2-amine
CID 118134212
1-[chloro(thianthren-1-yl)methyl]thianthrene
CID 102124612
2-phenyl-6,9-di(thianthren-1-yl)phenanthro[9,10-c]pyrrole
CID 89375693
1-[4-[(4-bromophenyl)-phenylmethyl]phenyl]thianthrene
CID 153290311
4-(9,9-dimethylthioxanthen-4-yl)-N-[4-(9,9-dimethylthioxanthen-4-yl)phenyl]-N-(4-thianthren-1-ylphenyl)aniline
CID 118133987
tributyl(thianthren-1-yl)stannane
CID 10839255

Frequently Asked Questions

What is the IUPAC name of ethane;1-[2-methyl-5-[4-methyl-3,5-di(thianthren-1-yl)phenyl]sulfanyl-3-thianthren-1-ylphenyl]thianthrene?
The IUPAC name of ethane;1-[2-methyl-5-[4-methyl-3,5-di(thianthren-1-yl)phenyl]sulfanyl-3-thianthren-1-ylphenyl]thianthrene (CID 176994649) is ethane;1-[2-methyl-5-[4-methyl-3,5-di(thianthren-1-yl)phenyl]sulfanyl-3-thianthren-1-ylphenyl]thianthrene.
What is the SMILES notation for ethane;1-[2-methyl-5-[4-methyl-3,5-di(thianthren-1-yl)phenyl]sulfanyl-3-thianthren-1-ylphenyl]thianthrene?
The canonical SMILES for ethane;1-[2-methyl-5-[4-methyl-3,5-di(thianthren-1-yl)phenyl]sulfanyl-3-thianthren-1-ylphenyl]thianthrene is CC.CC.Cc1c(-c2cccc3c2Sc2ccccc2S3)cc(Sc2cc(-c3cccc4c3Sc3ccccc3S4)c(C)c(-c3cccc4c3Sc3ccccc3S4)c2)cc1-c1cccc2c1Sc1ccccc1S2.
What is the InChIKey of ethane;1-[2-methyl-5-[4-methyl-3,5-di(thianthren-1-yl)phenyl]sulfanyl-3-thianthren-1-ylphenyl]thianthrene?
The InChIKey is ICWWSTMGPHPPFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C62H38S9.2C2H6/c1-35-43(39-15-11-27-55-59(39)68-51-23-7-3-19-47(51)64-55)31-37(32-44(35)40-16-12-28-56-60(40)69-52-24-8-4-20-48(52)65-56)63-38-33-45(41-17-13-29-57-61(41)70-53-25-9-5-21-49(53)66-57)36(2)46(34-38)42-18-14-30-58-62(42)71-54-26-10-6-22-50(54)67-58;2*1-2/h3-34H,1-2H3;2*1-2H3.
What are the key properties of ethane;1-[2-methyl-5-[4-methyl-3,5-di(thianthren-1-yl)phenyl]sulfanyl-3-thianthren-1-ylphenyl]thianthrene?
ethane;1-[2-methyl-5-[4-methyl-3,5-di(thianthren-1-yl)phenyl]sulfanyl-3-thianthren-1-ylphenyl]thianthrene has a molecular weight of 1131.73 g/mol, XLogP of 23.64, 6 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;1-[2-methyl-5-[4-methyl-3,5-di(thianthren-1-yl)phenyl]sulfanyl-3-thianthren-1-ylphenyl]thianthrene is sourced from PubChem (CID 176994649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).