4-[1-[4-[4-[1,1-bis(3-phenyl-4-sulfanylphenyl)ethyl]phenyl]phenyl]-1-(3-phenyl-4-sulfanylphenyl)ethyl]-2-phenylbenzenethiol;2-[1-[4-[4-[1,1-bis[2-sulfanyl-5-(4-sulfanylphenyl)phenyl]ethyl]phenyl]phenyl]-1-[2-sulfanyl-5-(4-sulfanylphenyl)phenyl]ethyl]-4-(4-sulfanylphenyl)benzenethiol;4-[1-[4-[4-[1,1-bis[4-sulfanyl-3-(2-sulfanylphenyl)phenyl]ethyl]phenyl]phenyl]-1-[4-sulfanyl-3-(2-sulfanylphenyl)phenyl]ethyl]-2-(2-sulfanylphenyl)benzenethiol

C192H150S20 — CID 159021494

IUPAC4-[1-[4-[4-[1,1-bis(3-phenyl-4-sulfanylphenyl)ethyl]phenyl]phenyl]-1-(3-phenyl-4-sulfanylphenyl)ethyl]-2-phenylbenzenethiol;2-[1-[4-[4-[1,1-bis[2-sulfanyl-5-(4-sulfanylphenyl)phenyl]ethyl]phenyl]phenyl]-1-[2-sulfanyl-5-(4-sulfanylphenyl)phenyl]ethyl]-4-(4-sulfanylphenyl)benzenethiol;4-[1-[4-[4-[1,1-bis[4-sulfanyl-3-(2-sulfanylphenyl)phenyl]ethyl]phenyl]phenyl]-1-[4-sulfanyl-3-(2-sulfanylphenyl)phenyl]ethyl]-2-(2-sulfanylphenyl)benzenethiol
SMILESCC(c1ccc(-c2ccc(C(C)(c3cc(-c4ccc(S)cc4)ccc3S)c3cc(-c4ccc(S)cc4)ccc3S)cc2)cc1)(c1cc(-c2ccc(S)cc2)ccc1S)c1cc(-c2ccc(S)cc2)ccc1S.CC(c1ccc(-c2ccc(C(C)(c3ccc(S)c(-c4ccccc4)c3)c3ccc(S)c(-c4ccccc4)c3)cc2)cc1)(c1ccc(S)c(-c2ccccc2)c1)c1ccc(S)c(-c2ccccc2)c1.CC(c1ccc(-c2ccc(C(C)(c3ccc(S)c(-c4ccccc4S)c3)c3ccc(S)c(-c4ccccc4S)c3)cc2)cc1)(c1ccc(S)c(-c2ccccc2S)c1)c1ccc(S)c(-c2ccccc2S)c1
InChIInChI=1S/2C64H50S8.C64H50S4/c1-63(55-35-45(15-31-59(55)69)41-7-23-51(65)24-8-41,56-36-46(16-32-60(56)70)42-9-25-52(66)26-10-42)49-19-3-39(4-20-49)40-5-21-50(22-6-40)64(2,57-37-47(17-33-61(57)71)43-11-27-53(67)28-12-43)58-38-48(18-34-62(58)72)44-13-29-54(68)30-14-44;1-63(43-27-31-59(69)51(35-43)47-11-3-7-15-55(47)65,44-28-32-60(70)52(36-44)48-12-4-8-16-56(48)66)41-23-19-39(20-24-41)40-21-25-42(26-22-40)64(2,45-29-33-61(71)53(37-45)49-13-5-9-17-57(49)67)46-30-34-62(72)54(38-46)50-14-6-10-18-58(50)68;1-63(51-31-35-59(65)55(39-51)45-15-7-3-8-16-45,52-32-36-60(66)56(40-52)46-17-9-4-10-18-46)49-27-23-43(24-28-49)44-25-29-50(30-26-44)64(2,53-33-37-61(67)57(41-53)47-19-11-5-12-20-47)54-34-38-62(68)58(42-54)48-21-13-6-14-22-48/h2*3-38,65-72H,1-2H3;3-42,65-68H,1-2H3
InChIKeyJTTKEJZNXWYTSI-UHFFFAOYSA-N
MW3098.65 g/mol
LogP55.96
Rot. Bonds33

About 4-[1-[4-[4-[1,1-bis(3-phenyl-4-sulfanylphenyl)ethyl]phenyl]phenyl]-1-(3-phenyl-4-sulfanylphenyl)ethyl]-2-phenylbenzenethiol;2-[1-[4-[4-[1,1-bis[2-sulfanyl-5-(4-sulfanylphenyl)phenyl]ethyl]phenyl]phenyl]-1-[2-sulfanyl-5-(4-sulfanylphenyl)phenyl]ethyl]-4-(4-sulfanylphenyl)benzenethiol;4-[1-[4-[4-[1,1-bis[4-sulfanyl-3-(2-sulfanylphenyl)phenyl]ethyl]phenyl]phenyl]-1-[4-sulfanyl-3-(2-sulfanylphenyl)phenyl]ethyl]-2-(2-sulfanylphenyl)benzenethiol

4-[1-[4-[4-[1,1-bis(3-phenyl-4-sulfanylphenyl)ethyl]phenyl]phenyl]-1-(3-phenyl-4-sulfanylphenyl)ethyl]-2-phenylbenzenethiol;2-[1-[4-[4-[1,1-bis[2-sulfanyl-5-(4-sulfanylphenyl)phenyl]ethyl]phenyl]phenyl]-1-[2-sulfanyl-5-(4-sulfanylphenyl)phenyl]ethyl]-4-(4-sulfanylphenyl)benzenethiol;4-[1-[4-[4-[1,1-bis[4-sulfanyl-3-(2-sulfanylphenyl)phenyl]ethyl]phenyl]phenyl]-1-[4-sulfanyl-3-(2-sulfanylphenyl)phenyl]ethyl]-2-(2-sulfanylphenyl)benzenethiol (PubChem CID 159021494) has the molecular formula C192H150S20 and a molecular weight of 3098.65 g/mol. Its IUPAC name is 4-[1-[4-[4-[1,1-bis(3-phenyl-4-sulfanylphenyl)ethyl]phenyl]phenyl]-1-(3-phenyl-4-sulfanylphenyl)ethyl]-2-phenylbenzenethiol;2-[1-[4-[4-[1,1-bis[2-sulfanyl-5-(4-sulfanylphenyl)phenyl]ethyl]phenyl]phenyl]-1-[2-sulfanyl-5-(4-sulfanylphenyl)phenyl]ethyl]-4-(4-sulfanylphenyl)benzenethiol;4-[1-[4-[4-[1,1-bis[4-sulfanyl-3-(2-sulfanylphenyl)phenyl]ethyl]phenyl]phenyl]-1-[4-sulfanyl-3-(2-sulfanylphenyl)phenyl]ethyl]-2-(2-sulfanylphenyl)benzenethiol.

Molecular Properties

Compound Name4-[1-[4-[4-[1,1-bis(3-phenyl-4-sulfanylphenyl)ethyl]phenyl]phenyl]-1-(3-phenyl-4-sulfanylphenyl)ethyl]-2-phenylbenzenethiol;2-[1-[4-[4-[1,1-bis[2-sulfanyl-5-(4-sulfanylphenyl)phenyl]ethyl]phenyl]phenyl]-1-[2-sulfanyl-5-(4-sulfanylphenyl)phenyl]ethyl]-4-(4-sulfanylphenyl)benzenethiol;4-[1-[4-[4-[1,1-bis[4-sulfanyl-3-(2-sulfanylphenyl)phenyl]ethyl]phenyl]phenyl]-1-[4-sulfanyl-3-(2-sulfanylphenyl)phenyl]ethyl]-2-(2-sulfanylphenyl)benzenethiol
PubChem CID159021494
Molecular FormulaC192H150S20
Molecular Weight3098.65 g/mol
Exact Mass3094.62
IUPAC Name4-[1-[4-[4-[1,1-bis(3-phenyl-4-sulfanylphenyl)ethyl]phenyl]phenyl]-1-(3-phenyl-4-sulfanylphenyl)ethyl]-2-phenylbenzenethiol;2-[1-[4-[4-[1,1-bis[2-sulfanyl-5-(4-sulfanylphenyl)phenyl]ethyl]phenyl]phenyl]-1-[2-sulfanyl-5-(4-sulfanylphenyl)phenyl]ethyl]-4-(4-sulfanylphenyl)benzenethiol;4-[1-[4-[4-[1,1-bis[4-sulfanyl-3-(2-sulfanylphenyl)phenyl]ethyl]phenyl]phenyl]-1-[4-sulfanyl-3-(2-sulfanylphenyl)phenyl]ethyl]-2-(2-sulfanylphenyl)benzenethiol
SMILESCC(c1ccc(-c2ccc(C(C)(c3cc(-c4ccc(S)cc4)ccc3S)c3cc(-c4ccc(S)cc4)ccc3S)cc2)cc1)(c1cc(-c2ccc(S)cc2)ccc1S)c1cc(-c2ccc(S)cc2)ccc1S.CC(c1ccc(-c2ccc(C(C)(c3ccc(S)c(-c4ccccc4)c3)c3ccc(S)c(-c4ccccc4)c3)cc2)cc1)(c1ccc(S)c(-c2ccccc2)c1)c1ccc(S)c(-c2ccccc2)c1.CC(c1ccc(-c2ccc(C(C)(c3ccc(S)c(-c4ccccc4S)c3)c3ccc(S)c(-c4ccccc4S)c3)cc2)cc1)(c1ccc(S)c(-c2ccccc2S)c1)c1ccc(S)c(-c2ccccc2S)c1
InChIInChI=1S/2C64H50S8.C64H50S4/c1-63(55-35-45(15-31-59(55)69)41-7-23-51(65)24-8-41,56-36-46(16-32-60(56)70)42-9-25-52(66)26-10-42)49-19-3-39(4-20-49)40-5-21-50(22-6-40)64(2,57-37-47(17-33-61(57)71)43-11-27-53(67)28-12-43)58-38-48(18-34-62(58)72)44-13-29-54(68)30-14-44;1-63(43-27-31-59(69)51(35-43)47-11-3-7-15-55(47)65,44-28-32-60(70)52(36-44)48-12-4-8-16-56(48)66)41-23-19-39(20-24-41)40-21-25-42(26-22-40)64(2,45-29-33-61(71)53(37-45)49-13-5-9-17-57(49)67)46-30-34-62(72)54(38-46)50-14-6-10-18-58(50)68;1-63(51-31-35-59(65)55(39-51)45-15-7-3-8-16-45,52-32-36-60(66)56(40-52)46-17-9-4-10-18-46)49-27-23-43(24-28-49)44-25-29-50(30-26-44)64(2,53-33-37-61(67)57(41-53)47-19-11-5-12-20-47)54-34-38-62(68)58(42-54)48-21-13-6-14-22-48/h2*3-38,65-72H,1-2H3;3-42,65-68H,1-2H3
InChIKeyJTTKEJZNXWYTSI-UHFFFAOYSA-N
XLogP55.96
TPSA0.00 Ų
H-Bond Donors20
H-Bond Acceptors20
Rotatable Bonds33
Heavy Atoms212
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5003098.65
LogP ≤ 555.96
H-Bond Donors ≤ 520
H-Bond Acceptors ≤ 1020

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}, {'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

Analyze 4-[1-[4-[4-[1,1-bis(3-phenyl-4-sulfanylphenyl)ethyl]phenyl]phenyl]-1-(3-phenyl-4-sulfanylphenyl)ethyl]-2-phenylbenzenethiol;2-[1-[4-[4-[1,1-bis[2-sulfanyl-5-(4-sulfanylphenyl)phenyl]ethyl]phenyl]phenyl]-1-[2-sulfanyl-5-(4-sulfanylphenyl)phenyl]ethyl]-4-(4-sulfanylphenyl)benzenethiol;4-[1-[4-[4-[1,1-bis[4-sulfanyl-3-(2-sulfanylphenyl)phenyl]ethyl]phenyl]phenyl]-1-[4-sulfanyl-3-(2-sulfanylphenyl)phenyl]ethyl]-2-(2-sulfanylphenyl)benzenethiol with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[1-[4-[4-[1,1-bis(3-phenyl-4-sulfanylphenyl)ethyl]phenyl]phenyl]-1-(3-phenyl-4-sulfanylphenyl)ethyl]-2-phenylbenzenethiol;2-[1-[4-[4-[1,1-bis[2-sulfanyl-5-(4-sulfanylphenyl)phenyl]ethyl]phenyl]phenyl]-1-[2-sulfanyl-5-(4-sulfanylphenyl)phenyl]ethyl]-4-(4-sulfanylphenyl)benzenethiol;4-[1-[4-[4-[1,1-bis[4-sulfanyl-3-(2-sulfanylphenyl)phenyl]ethyl]phenyl]phenyl]-1-[4-sulfanyl-3-(2-sulfanylphenyl)phenyl]ethyl]-2-(2-sulfanylphenyl)benzenethiol?
The IUPAC name of 4-[1-[4-[4-[1,1-bis(3-phenyl-4-sulfanylphenyl)ethyl]phenyl]phenyl]-1-(3-phenyl-4-sulfanylphenyl)ethyl]-2-phenylbenzenethiol;2-[1-[4-[4-[1,1-bis[2-sulfanyl-5-(4-sulfanylphenyl)phenyl]ethyl]phenyl]phenyl]-1-[2-sulfanyl-5-(4-sulfanylphenyl)phenyl]ethyl]-4-(4-sulfanylphenyl)benzenethiol;4-[1-[4-[4-[1,1-bis[4-sulfanyl-3-(2-sulfanylphenyl)phenyl]ethyl]phenyl]phenyl]-1-[4-sulfanyl-3-(2-sulfanylphenyl)phenyl]ethyl]-2-(2-sulfanylphenyl)benzenethiol (CID 159021494) is 4-[1-[4-[4-[1,1-bis(3-phenyl-4-sulfanylphenyl)ethyl]phenyl]phenyl]-1-(3-phenyl-4-sulfanylphenyl)ethyl]-2-phenylbenzenethiol;2-[1-[4-[4-[1,1-bis[2-sulfanyl-5-(4-sulfanylphenyl)phenyl]ethyl]phenyl]phenyl]-1-[2-sulfanyl-5-(4-sulfanylphenyl)phenyl]ethyl]-4-(4-sulfanylphenyl)benzenethiol;4-[1-[4-[4-[1,1-bis[4-sulfanyl-3-(2-sulfanylphenyl)phenyl]ethyl]phenyl]phenyl]-1-[4-sulfanyl-3-(2-sulfanylphenyl)phenyl]ethyl]-2-(2-sulfanylphenyl)benzenethiol.
What is the SMILES notation for 4-[1-[4-[4-[1,1-bis(3-phenyl-4-sulfanylphenyl)ethyl]phenyl]phenyl]-1-(3-phenyl-4-sulfanylphenyl)ethyl]-2-phenylbenzenethiol;2-[1-[4-[4-[1,1-bis[2-sulfanyl-5-(4-sulfanylphenyl)phenyl]ethyl]phenyl]phenyl]-1-[2-sulfanyl-5-(4-sulfanylphenyl)phenyl]ethyl]-4-(4-sulfanylphenyl)benzenethiol;4-[1-[4-[4-[1,1-bis[4-sulfanyl-3-(2-sulfanylphenyl)phenyl]ethyl]phenyl]phenyl]-1-[4-sulfanyl-3-(2-sulfanylphenyl)phenyl]ethyl]-2-(2-sulfanylphenyl)benzenethiol?
The canonical SMILES for 4-[1-[4-[4-[1,1-bis(3-phenyl-4-sulfanylphenyl)ethyl]phenyl]phenyl]-1-(3-phenyl-4-sulfanylphenyl)ethyl]-2-phenylbenzenethiol;2-[1-[4-[4-[1,1-bis[2-sulfanyl-5-(4-sulfanylphenyl)phenyl]ethyl]phenyl]phenyl]-1-[2-sulfanyl-5-(4-sulfanylphenyl)phenyl]ethyl]-4-(4-sulfanylphenyl)benzenethiol;4-[1-[4-[4-[1,1-bis[4-sulfanyl-3-(2-sulfanylphenyl)phenyl]ethyl]phenyl]phenyl]-1-[4-sulfanyl-3-(2-sulfanylphenyl)phenyl]ethyl]-2-(2-sulfanylphenyl)benzenethiol is CC(c1ccc(-c2ccc(C(C)(c3cc(-c4ccc(S)cc4)ccc3S)c3cc(-c4ccc(S)cc4)ccc3S)cc2)cc1)(c1cc(-c2ccc(S)cc2)ccc1S)c1cc(-c2ccc(S)cc2)ccc1S.CC(c1ccc(-c2ccc(C(C)(c3ccc(S)c(-c4ccccc4)c3)c3ccc(S)c(-c4ccccc4)c3)cc2)cc1)(c1ccc(S)c(-c2ccccc2)c1)c1ccc(S)c(-c2ccccc2)c1.CC(c1ccc(-c2ccc(C(C)(c3ccc(S)c(-c4ccccc4S)c3)c3ccc(S)c(-c4ccccc4S)c3)cc2)cc1)(c1ccc(S)c(-c2ccccc2S)c1)c1ccc(S)c(-c2ccccc2S)c1.
What is the InChIKey of 4-[1-[4-[4-[1,1-bis(3-phenyl-4-sulfanylphenyl)ethyl]phenyl]phenyl]-1-(3-phenyl-4-sulfanylphenyl)ethyl]-2-phenylbenzenethiol;2-[1-[4-[4-[1,1-bis[2-sulfanyl-5-(4-sulfanylphenyl)phenyl]ethyl]phenyl]phenyl]-1-[2-sulfanyl-5-(4-sulfanylphenyl)phenyl]ethyl]-4-(4-sulfanylphenyl)benzenethiol;4-[1-[4-[4-[1,1-bis[4-sulfanyl-3-(2-sulfanylphenyl)phenyl]ethyl]phenyl]phenyl]-1-[4-sulfanyl-3-(2-sulfanylphenyl)phenyl]ethyl]-2-(2-sulfanylphenyl)benzenethiol?
The InChIKey is JTTKEJZNXWYTSI-UHFFFAOYSA-N. The full InChI is InChI=1S/2C64H50S8.C64H50S4/c1-63(55-35-45(15-31-59(55)69)41-7-23-51(65)24-8-41,56-36-46(16-32-60(56)70)42-9-25-52(66)26-10-42)49-19-3-39(4-20-49)40-5-21-50(22-6-40)64(2,57-37-47(17-33-61(57)71)43-11-27-53(67)28-12-43)58-38-48(18-34-62(58)72)44-13-29-54(68)30-14-44;1-63(43-27-31-59(69)51(35-43)47-11-3-7-15-55(47)65,44-28-32-60(70)52(36-44)48-12-4-8-16-56(48)66)41-23-19-39(20-24-41)40-21-25-42(26-22-40)64(2,45-29-33-61(71)53(37-45)49-13-5-9-17-57(49)67)46-30-34-62(72)54(38-46)50-14-6-10-18-58(50)68;1-63(51-31-35-59(65)55(39-51)45-15-7-3-8-16-45,52-32-36-60(66)56(40-52)46-17-9-4-10-18-46)49-27-23-43(24-28-49)44-25-29-50(30-26-44)64(2,53-33-37-61(67)57(41-53)47-19-11-5-12-20-47)54-34-38-62(68)58(42-54)48-21-13-6-14-22-48/h2*3-38,65-72H,1-2H3;3-42,65-68H,1-2H3.
What are the key properties of 4-[1-[4-[4-[1,1-bis(3-phenyl-4-sulfanylphenyl)ethyl]phenyl]phenyl]-1-(3-phenyl-4-sulfanylphenyl)ethyl]-2-phenylbenzenethiol;2-[1-[4-[4-[1,1-bis[2-sulfanyl-5-(4-sulfanylphenyl)phenyl]ethyl]phenyl]phenyl]-1-[2-sulfanyl-5-(4-sulfanylphenyl)phenyl]ethyl]-4-(4-sulfanylphenyl)benzenethiol;4-[1-[4-[4-[1,1-bis[4-sulfanyl-3-(2-sulfanylphenyl)phenyl]ethyl]phenyl]phenyl]-1-[4-sulfanyl-3-(2-sulfanylphenyl)phenyl]ethyl]-2-(2-sulfanylphenyl)benzenethiol?
4-[1-[4-[4-[1,1-bis(3-phenyl-4-sulfanylphenyl)ethyl]phenyl]phenyl]-1-(3-phenyl-4-sulfanylphenyl)ethyl]-2-phenylbenzenethiol;2-[1-[4-[4-[1,1-bis[2-sulfanyl-5-(4-sulfanylphenyl)phenyl]ethyl]phenyl]phenyl]-1-[2-sulfanyl-5-(4-sulfanylphenyl)phenyl]ethyl]-4-(4-sulfanylphenyl)benzenethiol;4-[1-[4-[4-[1,1-bis[4-sulfanyl-3-(2-sulfanylphenyl)phenyl]ethyl]phenyl]phenyl]-1-[4-sulfanyl-3-(2-sulfanylphenyl)phenyl]ethyl]-2-(2-sulfanylphenyl)benzenethiol has a molecular weight of 3098.65 g/mol, XLogP of 55.96, 33 rotatable bonds, 20 hydrogen bond donors, and 20 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-[4-[4-[1,1-bis(3-phenyl-4-sulfanylphenyl)ethyl]phenyl]phenyl]-1-(3-phenyl-4-sulfanylphenyl)ethyl]-2-phenylbenzenethiol;2-[1-[4-[4-[1,1-bis[2-sulfanyl-5-(4-sulfanylphenyl)phenyl]ethyl]phenyl]phenyl]-1-[2-sulfanyl-5-(4-sulfanylphenyl)phenyl]ethyl]-4-(4-sulfanylphenyl)benzenethiol;4-[1-[4-[4-[1,1-bis[4-sulfanyl-3-(2-sulfanylphenyl)phenyl]ethyl]phenyl]phenyl]-1-[4-sulfanyl-3-(2-sulfanylphenyl)phenyl]ethyl]-2-(2-sulfanylphenyl)benzenethiol is sourced from PubChem (CID 159021494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).