1,3-bis[3,5-bis[2,6-di(propan-2-yl)phenyl]phenyl]-2-[(hydroxydisulfanyl)methyl]benzene

C67H80OS2 — CID 177494145

IUPAC1,3-bis[3,5-bis[2,6-di(propan-2-yl)phenyl]phenyl]-2-[(hydroxydisulfanyl)methyl]benzene
SMILESCC(C)c1cccc(C(C)C)c1-c1cc(-c2cccc(-c3cc(-c4c(C(C)C)cccc4C(C)C)cc(-c4c(C(C)C)cccc4C(C)C)c3)c2CSSO)cc(-c2c(C(C)C)cccc2C(C)C)c1
InChIInChI=1S/C67H80OS2/c1-39(2)53-22-17-23-54(40(3)4)64(53)49-32-47(33-50(36-49)65-55(41(5)6)24-18-25-56(65)42(7)8)61-30-21-31-62(63(61)38-69-70-68)48-34-51(66-57(43(9)10)26-19-27-58(66)44(11)12)37-52(35-48)67-59(45(13)14)28-20-29-60(67)46(15)16/h17-37,39-46,68H,38H2,1-16H3
InChIKeyIWBBTZMQBVMTPB-UHFFFAOYSA-N
MW965.51 g/mol
LogP22.03
Rot. Bonds17

About 1,3-bis[3,5-bis[2,6-di(propan-2-yl)phenyl]phenyl]-2-[(hydroxydisulfanyl)methyl]benzene

1,3-bis[3,5-bis[2,6-di(propan-2-yl)phenyl]phenyl]-2-[(hydroxydisulfanyl)methyl]benzene (PubChem CID 177494145) has the molecular formula C67H80OS2 and a molecular weight of 965.51 g/mol. Its IUPAC name is 1,3-bis[3,5-bis[2,6-di(propan-2-yl)phenyl]phenyl]-2-[(hydroxydisulfanyl)methyl]benzene.

Molecular Properties

Compound Name1,3-bis[3,5-bis[2,6-di(propan-2-yl)phenyl]phenyl]-2-[(hydroxydisulfanyl)methyl]benzene
PubChem CID177494145
Molecular FormulaC67H80OS2
Molecular Weight965.51 g/mol
Exact Mass964.57
IUPAC Name1,3-bis[3,5-bis[2,6-di(propan-2-yl)phenyl]phenyl]-2-[(hydroxydisulfanyl)methyl]benzene
SMILESCC(C)c1cccc(C(C)C)c1-c1cc(-c2cccc(-c3cc(-c4c(C(C)C)cccc4C(C)C)cc(-c4c(C(C)C)cccc4C(C)C)c3)c2CSSO)cc(-c2c(C(C)C)cccc2C(C)C)c1
InChIInChI=1S/C67H80OS2/c1-39(2)53-22-17-23-54(40(3)4)64(53)49-32-47(33-50(36-49)65-55(41(5)6)24-18-25-56(65)42(7)8)61-30-21-31-62(63(61)38-69-70-68)48-34-51(66-57(43(9)10)26-19-27-58(66)44(11)12)37-52(35-48)67-59(45(13)14)28-20-29-60(67)46(15)16/h17-37,39-46,68H,38H2,1-16H3
InChIKeyIWBBTZMQBVMTPB-UHFFFAOYSA-N
XLogP22.03
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds17
Heavy Atoms70
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500965.51
LogP ≤ 522.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-[[2,6-bis[3,5-bis[3,5-bis[2,6-di(propan-2-yl)phenyl]phenyl]phenyl]phenyl]methylsulfanyl]hydroxylamine
CID 177479499
1,3-bis[3,5-bis[2,6-di(propan-2-yl)phenyl]phenyl]-2-nitrososulfanylbenzene
CID 15530059
1,3-dibromo-5-[2,6-di(propan-2-yl)phenyl]benzene
CID 126608080
1,3-bis[2,6-di(propan-2-yl)phenyl]-5-(trifluoromethyl)benzene
CID 101460916
2-(methylsulfanylmethyl)-1,3-di(propan-2-yl)benzene
CID 71264347
1-[4-[4-[2,3-di(propan-2-yl)phenyl]phenyl]phenyl]-2,3-di(propan-2-yl)benzene
CID 91401527
1,2-diphenyl-3-propan-2-ylbenzene
CID 20568657
[2,6-bis[2,6-di(propan-2-yl)phenyl]phenyl]phosphane
CID 101430775
1,3-bis[3,5-bis[2,6-di(propan-2-yl)phenyl]phenyl]-1,3,2λ2-benzodiazastannole
CID 177499080
2-(4-fluoro-3-methylphenyl)-6-propan-2-ylphenol
CID 19094777
CID 136704321
CID 136704321
2-phenyl-3-propan-2-ylphenol
CID 54177325

Frequently Asked Questions

What is the IUPAC name of 1,3-bis[3,5-bis[2,6-di(propan-2-yl)phenyl]phenyl]-2-[(hydroxydisulfanyl)methyl]benzene?
The IUPAC name of 1,3-bis[3,5-bis[2,6-di(propan-2-yl)phenyl]phenyl]-2-[(hydroxydisulfanyl)methyl]benzene (CID 177494145) is 1,3-bis[3,5-bis[2,6-di(propan-2-yl)phenyl]phenyl]-2-[(hydroxydisulfanyl)methyl]benzene.
What is the SMILES notation for 1,3-bis[3,5-bis[2,6-di(propan-2-yl)phenyl]phenyl]-2-[(hydroxydisulfanyl)methyl]benzene?
The canonical SMILES for 1,3-bis[3,5-bis[2,6-di(propan-2-yl)phenyl]phenyl]-2-[(hydroxydisulfanyl)methyl]benzene is CC(C)c1cccc(C(C)C)c1-c1cc(-c2cccc(-c3cc(-c4c(C(C)C)cccc4C(C)C)cc(-c4c(C(C)C)cccc4C(C)C)c3)c2CSSO)cc(-c2c(C(C)C)cccc2C(C)C)c1.
What is the InChIKey of 1,3-bis[3,5-bis[2,6-di(propan-2-yl)phenyl]phenyl]-2-[(hydroxydisulfanyl)methyl]benzene?
The InChIKey is IWBBTZMQBVMTPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C67H80OS2/c1-39(2)53-22-17-23-54(40(3)4)64(53)49-32-47(33-50(36-49)65-55(41(5)6)24-18-25-56(65)42(7)8)61-30-21-31-62(63(61)38-69-70-68)48-34-51(66-57(43(9)10)26-19-27-58(66)44(11)12)37-52(35-48)67-59(45(13)14)28-20-29-60(67)46(15)16/h17-37,39-46,68H,38H2,1-16H3.
What are the key properties of 1,3-bis[3,5-bis[2,6-di(propan-2-yl)phenyl]phenyl]-2-[(hydroxydisulfanyl)methyl]benzene?
1,3-bis[3,5-bis[2,6-di(propan-2-yl)phenyl]phenyl]-2-[(hydroxydisulfanyl)methyl]benzene has a molecular weight of 965.51 g/mol, XLogP of 22.03, 17 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-bis[3,5-bis[2,6-di(propan-2-yl)phenyl]phenyl]-2-[(hydroxydisulfanyl)methyl]benzene is sourced from PubChem (CID 177494145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).