2-[3,5-bis[5-(2-methylphenyl)-3-[(2-methylphenyl)methyl]thiophen-2-yl]phenyl]-5-(2-methylphenyl)-3-[(2-methylphenyl)methyl]thiophene

C63H54S3 — CID 122221808

IUPAC2-[3,5-bis[5-(2-methylphenyl)-3-[(2-methylphenyl)methyl]thiophen-2-yl]phenyl]-5-(2-methylphenyl)-3-[(2-methylphenyl)methyl]thiophene
SMILESCc1ccccc1Cc1cc(-c2ccccc2C)sc1-c1cc(-c2sc(-c3ccccc3C)cc2Cc2ccccc2C)cc(-c2sc(-c3ccccc3C)cc2Cc2ccccc2C)c1
InChIInChI=1S/C63H54S3/c1-40-19-7-13-25-46(40)31-52-37-58(55-28-16-10-22-43(55)4)64-61(52)49-34-50(62-53(32-47-26-14-8-20-41(47)2)38-59(65-62)56-29-17-11-23-44(56)5)36-51(35-49)63-54(33-48-27-15-9-21-42(48)3)39-60(66-63)57-30-18-12-24-45(57)6/h7-30,34-39H,31-33H2,1-6H3
InChIKeyVQZZQVSDQHQVRU-UHFFFAOYSA-N
MW907.33 g/mol
LogP18.50
Rot. Bonds12

About 2-[3,5-bis[5-(2-methylphenyl)-3-[(2-methylphenyl)methyl]thiophen-2-yl]phenyl]-5-(2-methylphenyl)-3-[(2-methylphenyl)methyl]thiophene

2-[3,5-bis[5-(2-methylphenyl)-3-[(2-methylphenyl)methyl]thiophen-2-yl]phenyl]-5-(2-methylphenyl)-3-[(2-methylphenyl)methyl]thiophene (PubChem CID 122221808) has the molecular formula C63H54S3 and a molecular weight of 907.33 g/mol. Its IUPAC name is 2-[3,5-bis[5-(2-methylphenyl)-3-[(2-methylphenyl)methyl]thiophen-2-yl]phenyl]-5-(2-methylphenyl)-3-[(2-methylphenyl)methyl]thiophene.

Molecular Properties

Compound Name2-[3,5-bis[5-(2-methylphenyl)-3-[(2-methylphenyl)methyl]thiophen-2-yl]phenyl]-5-(2-methylphenyl)-3-[(2-methylphenyl)methyl]thiophene
PubChem CID122221808
Molecular FormulaC63H54S3
Molecular Weight907.33 g/mol
Exact Mass906.34
IUPAC Name2-[3,5-bis[5-(2-methylphenyl)-3-[(2-methylphenyl)methyl]thiophen-2-yl]phenyl]-5-(2-methylphenyl)-3-[(2-methylphenyl)methyl]thiophene
SMILESCc1ccccc1Cc1cc(-c2ccccc2C)sc1-c1cc(-c2sc(-c3ccccc3C)cc2Cc2ccccc2C)cc(-c2sc(-c3ccccc3C)cc2Cc2ccccc2C)c1
InChIInChI=1S/C63H54S3/c1-40-19-7-13-25-46(40)31-52-37-58(55-28-16-10-22-43(55)4)64-61(52)49-34-50(62-53(32-47-26-14-8-20-41(47)2)38-59(65-62)56-29-17-11-23-44(56)5)36-51(35-49)63-54(33-48-27-15-9-21-42(48)3)39-60(66-63)57-30-18-12-24-45(57)6/h7-30,34-39H,31-33H2,1-6H3
InChIKeyVQZZQVSDQHQVRU-UHFFFAOYSA-N
XLogP18.50
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds12
Heavy Atoms66
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500907.33
LogP ≤ 518.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[3,5-bis[5-(2-methylphenyl)-3-[(2-methylphenyl)methyl]thiophen-2-yl]phenyl]-5-(2-methylphenyl)-3-[(2-methylphenyl)methyl]thiophene?
The IUPAC name of 2-[3,5-bis[5-(2-methylphenyl)-3-[(2-methylphenyl)methyl]thiophen-2-yl]phenyl]-5-(2-methylphenyl)-3-[(2-methylphenyl)methyl]thiophene (CID 122221808) is 2-[3,5-bis[5-(2-methylphenyl)-3-[(2-methylphenyl)methyl]thiophen-2-yl]phenyl]-5-(2-methylphenyl)-3-[(2-methylphenyl)methyl]thiophene.
What is the SMILES notation for 2-[3,5-bis[5-(2-methylphenyl)-3-[(2-methylphenyl)methyl]thiophen-2-yl]phenyl]-5-(2-methylphenyl)-3-[(2-methylphenyl)methyl]thiophene?
The canonical SMILES for 2-[3,5-bis[5-(2-methylphenyl)-3-[(2-methylphenyl)methyl]thiophen-2-yl]phenyl]-5-(2-methylphenyl)-3-[(2-methylphenyl)methyl]thiophene is Cc1ccccc1Cc1cc(-c2ccccc2C)sc1-c1cc(-c2sc(-c3ccccc3C)cc2Cc2ccccc2C)cc(-c2sc(-c3ccccc3C)cc2Cc2ccccc2C)c1.
What is the InChIKey of 2-[3,5-bis[5-(2-methylphenyl)-3-[(2-methylphenyl)methyl]thiophen-2-yl]phenyl]-5-(2-methylphenyl)-3-[(2-methylphenyl)methyl]thiophene?
The InChIKey is VQZZQVSDQHQVRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C63H54S3/c1-40-19-7-13-25-46(40)31-52-37-58(55-28-16-10-22-43(55)4)64-61(52)49-34-50(62-53(32-47-26-14-8-20-41(47)2)38-59(65-62)56-29-17-11-23-44(56)5)36-51(35-49)63-54(33-48-27-15-9-21-42(48)3)39-60(66-63)57-30-18-12-24-45(57)6/h7-30,34-39H,31-33H2,1-6H3.
What are the key properties of 2-[3,5-bis[5-(2-methylphenyl)-3-[(2-methylphenyl)methyl]thiophen-2-yl]phenyl]-5-(2-methylphenyl)-3-[(2-methylphenyl)methyl]thiophene?
2-[3,5-bis[5-(2-methylphenyl)-3-[(2-methylphenyl)methyl]thiophen-2-yl]phenyl]-5-(2-methylphenyl)-3-[(2-methylphenyl)methyl]thiophene has a molecular weight of 907.33 g/mol, XLogP of 18.50, 12 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3,5-bis[5-(2-methylphenyl)-3-[(2-methylphenyl)methyl]thiophen-2-yl]phenyl]-5-(2-methylphenyl)-3-[(2-methylphenyl)methyl]thiophene is sourced from PubChem (CID 122221808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).