4-[2-(9-methyl(C60-Ih)[5,6]fulleren-1-yl)ethynyl]benzenethiol

C69H8S — CID 101421254

IUPAC4-[2-(9-methyl(C60-Ih)[5,6]fulleren-1-yl)ethynyl]benzenethiol
SMILESCC12c3c4c5c6c7c8c(c9c%10c1c1c3c3c%11c4c4c5c5c7c7c%12c8c8c9c9c%10c%10c1c1c3c3c%11c%11c4c4c5c7c5c7c%12c8c8c9c9c%10c1c1c3c3c%11c4c5c4c7c8c9c1c34)C62C#Cc1ccc(S)cc1
InChIInChI=1S/C69H8S/c1-68-64-56-48-38-28-20-12-10-11-14-18-16(12)24-32-26(18)36-30-22(14)23-15(11)19-17-13(10)21(20)29-35-25(17)33-27(19)37-31(23)41-40(30)52-46(36)54-44(32)50(42(48)34(24)28)58(64)60(54)66-62(52)63-53(41)47(37)55-45(33)51-43(35)49(39(29)38)57(56)65(68)59(51)61(55)67(63)69(66,68)7-6-8-2-4-9(70)5-3-8/h2-5,70H,1H3
InChIKeyXVBHABMBRKHFSQ-UHFFFAOYSA-N
MW868.89 g/mol
LogP18.65
Rot. Bonds

About 4-[2-(9-methyl(C60-Ih)[5,6]fulleren-1-yl)ethynyl]benzenethiol

4-[2-(9-methyl(C60-Ih)[5,6]fulleren-1-yl)ethynyl]benzenethiol (PubChem CID 101421254) has the molecular formula C69H8S and a molecular weight of 868.89 g/mol. Its IUPAC name is 4-[2-(9-methyl(C60-Ih)[5,6]fulleren-1-yl)ethynyl]benzenethiol.

Molecular Properties

Compound Name4-[2-(9-methyl(C60-Ih)[5,6]fulleren-1-yl)ethynyl]benzenethiol
PubChem CID101421254
Molecular FormulaC69H8S
Molecular Weight868.89 g/mol
Exact Mass868.03
IUPAC Name4-[2-(9-methyl(C60-Ih)[5,6]fulleren-1-yl)ethynyl]benzenethiol
SMILESCC12c3c4c5c6c7c8c(c9c%10c1c1c3c3c%11c4c4c5c5c7c7c%12c8c8c9c9c%10c%10c1c1c3c3c%11c%11c4c4c5c7c5c7c%12c8c8c9c9c%10c1c1c3c3c%11c4c5c4c7c8c9c1c34)C62C#Cc1ccc(S)cc1
InChIInChI=1S/C69H8S/c1-68-64-56-48-38-28-20-12-10-11-14-18-16(12)24-32-26(18)36-30-22(14)23-15(11)19-17-13(10)21(20)29-35-25(17)33-27(19)37-31(23)41-40(30)52-46(36)54-44(32)50(42(48)34(24)28)58(64)60(54)66-62(52)63-53(41)47(37)55-45(33)51-43(35)49(39(29)38)57(56)65(68)59(51)61(55)67(63)69(66,68)7-6-8-2-4-9(70)5-3-8/h2-5,70H,1H3
InChIKeyXVBHABMBRKHFSQ-UHFFFAOYSA-N
XLogP18.65
TPSA0.00 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms70
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500868.89
LogP ≤ 518.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

4-(2-aminoethynyl)benzenethiol
CID 155330184
CID 11092525
CID 11092525
4-[2-[4-(4-methoxy-N-(4-methoxyphenyl)anilino)phenyl]ethynyl]benzenethiol
CID 102296106
2-(2,2-dichloro-1-methylcyclopropyl)ethynylbenzene
CID 14321527
4-[2-[4-[2-(2,3,4,5,6-pentafluorophenyl)ethynyl]phenyl]ethynyl]benzenethiol
CID 86042724
trimethyl-[2-[4-[8-methyl-7,11,24,27-tetrakis[4-(2-trimethylsilylethynyl)phenyl](C60-Ih)[5,6]fulleren-1-yl]phenyl]ethynyl]silane
CID 102277482
pentakis(4-[2-(4-heptoxyphenyl)ethynyl]benzenethiol);pentahydrofluoride
CID 173376409
4-[2-(4-hex-1-ynylphenyl)ethyl]benzenethiol
CID 173376467
4-methylsulfanylbenzonitrile;4-sulfanylbenzonitrile
CID 67600321
pentakis(4-[2-(4-propylcyclohexyl)ethynyl]benzenethiol);pentahydrofluoride
CID 173376296
2-[2-(4-bromophenyl)ethynyl]-2-methyloxirane
CID 24806403
CID 10144300
CID 10144300

Frequently Asked Questions

What is the IUPAC name of 4-[2-(9-methyl(C60-Ih)[5,6]fulleren-1-yl)ethynyl]benzenethiol?
The IUPAC name of 4-[2-(9-methyl(C60-Ih)[5,6]fulleren-1-yl)ethynyl]benzenethiol (CID 101421254) is 4-[2-(9-methyl(C60-Ih)[5,6]fulleren-1-yl)ethynyl]benzenethiol.
What is the SMILES notation for 4-[2-(9-methyl(C60-Ih)[5,6]fulleren-1-yl)ethynyl]benzenethiol?
The canonical SMILES for 4-[2-(9-methyl(C60-Ih)[5,6]fulleren-1-yl)ethynyl]benzenethiol is CC12c3c4c5c6c7c8c(c9c%10c1c1c3c3c%11c4c4c5c5c7c7c%12c8c8c9c9c%10c%10c1c1c3c3c%11c%11c4c4c5c7c5c7c%12c8c8c9c9c%10c1c1c3c3c%11c4c5c4c7c8c9c1c34)C62C#Cc1ccc(S)cc1.
What is the InChIKey of 4-[2-(9-methyl(C60-Ih)[5,6]fulleren-1-yl)ethynyl]benzenethiol?
The InChIKey is XVBHABMBRKHFSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C69H8S/c1-68-64-56-48-38-28-20-12-10-11-14-18-16(12)24-32-26(18)36-30-22(14)23-15(11)19-17-13(10)21(20)29-35-25(17)33-27(19)37-31(23)41-40(30)52-46(36)54-44(32)50(42(48)34(24)28)58(64)60(54)66-62(52)63-53(41)47(37)55-45(33)51-43(35)49(39(29)38)57(56)65(68)59(51)61(55)67(63)69(66,68)7-6-8-2-4-9(70)5-3-8/h2-5,70H,1H3.
What are the key properties of 4-[2-(9-methyl(C60-Ih)[5,6]fulleren-1-yl)ethynyl]benzenethiol?
4-[2-(9-methyl(C60-Ih)[5,6]fulleren-1-yl)ethynyl]benzenethiol has a molecular weight of 868.89 g/mol, XLogP of 18.65, 0 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(9-methyl(C60-Ih)[5,6]fulleren-1-yl)ethynyl]benzenethiol is sourced from PubChem (CID 101421254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).