2-[5-[3,5-bis[5-(5-cyclohexyl-1,3-benzoxazol-2-yl)thiophen-2-yl]phenyl]thiophen-2-yl]-5-cyclohexyl-1,3-benzoxazole

C57H51N3O3S3 — CID 22960128

IUPAC2-[5-[3,5-bis[5-(5-cyclohexyl-1,3-benzoxazol-2-yl)thiophen-2-yl]phenyl]thiophen-2-yl]-5-cyclohexyl-1,3-benzoxazole
SMILESc1c(-c2ccc(-c3nc4cc(C5CCCCC5)ccc4o3)s2)cc(-c2ccc(-c3nc4cc(C5CCCCC5)ccc4o3)s2)cc1-c1ccc(-c2nc3cc(C4CCCCC4)ccc3o2)s1
InChIInChI=1S/C57H51N3O3S3/c1-4-10-34(11-5-1)37-16-19-46-43(31-37)58-55(61-46)52-25-22-49(64-52)40-28-41(50-23-26-53(65-50)56-59-44-32-38(17-20-47(44)62-56)35-12-6-2-7-13-35)30-42(29-40)51-24-27-54(66-51)57-60-45-33-39(18-21-48(45)63-57)36-14-8-3-9-15-36/h16-36H,1-15H2
InChIKeyNNFFVJNIABUDTN-UHFFFAOYSA-N
MW922.25 g/mol
LogP18.44
Rot. Bonds9

About 2-[5-[3,5-bis[5-(5-cyclohexyl-1,3-benzoxazol-2-yl)thiophen-2-yl]phenyl]thiophen-2-yl]-5-cyclohexyl-1,3-benzoxazole

2-[5-[3,5-bis[5-(5-cyclohexyl-1,3-benzoxazol-2-yl)thiophen-2-yl]phenyl]thiophen-2-yl]-5-cyclohexyl-1,3-benzoxazole (PubChem CID 22960128) has the molecular formula C57H51N3O3S3 and a molecular weight of 922.25 g/mol. Its IUPAC name is 2-[5-[3,5-bis[5-(5-cyclohexyl-1,3-benzoxazol-2-yl)thiophen-2-yl]phenyl]thiophen-2-yl]-5-cyclohexyl-1,3-benzoxazole.

Molecular Properties

Compound Name2-[5-[3,5-bis[5-(5-cyclohexyl-1,3-benzoxazol-2-yl)thiophen-2-yl]phenyl]thiophen-2-yl]-5-cyclohexyl-1,3-benzoxazole
PubChem CID22960128
Molecular FormulaC57H51N3O3S3
Molecular Weight922.25 g/mol
Exact Mass921.31
IUPAC Name2-[5-[3,5-bis[5-(5-cyclohexyl-1,3-benzoxazol-2-yl)thiophen-2-yl]phenyl]thiophen-2-yl]-5-cyclohexyl-1,3-benzoxazole
SMILESc1c(-c2ccc(-c3nc4cc(C5CCCCC5)ccc4o3)s2)cc(-c2ccc(-c3nc4cc(C5CCCCC5)ccc4o3)s2)cc1-c1ccc(-c2nc3cc(C4CCCCC4)ccc3o2)s1
InChIInChI=1S/C57H51N3O3S3/c1-4-10-34(11-5-1)37-16-19-46-43(31-37)58-55(61-46)52-25-22-49(64-52)40-28-41(50-23-26-53(65-50)56-59-44-32-38(17-20-47(44)62-56)35-12-6-2-7-13-35)30-42(29-40)51-24-27-54(66-51)57-60-45-33-39(18-21-48(45)63-57)36-14-8-3-9-15-36/h16-36H,1-15H2
InChIKeyNNFFVJNIABUDTN-UHFFFAOYSA-N
XLogP18.44
TPSA78.09 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms66
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500922.25
LogP ≤ 518.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Analyze 2-[5-[3,5-bis[5-(5-cyclohexyl-1,3-benzoxazol-2-yl)thiophen-2-yl]phenyl]thiophen-2-yl]-5-cyclohexyl-1,3-benzoxazole with MolForge

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Launch Full Analysis

Related Compounds

Fluorescent brightener 184
CID 292429
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N-{2-methyl-5-[5-(propan-2-yl)-1,3-benzoxazol-2-yl]phenyl}thiophene-2-carboxamide
CID 15987519
methyl N-[(1S)-1-[(2S,4S)-2-[5-[5-[2-[(2S,4S)-1-[(2S)-2-(methoxycarbonylamino)-3-methyl-butanoyl]-4-methyl-pyrrolidin-2-yl]-1,3-benzoxazol-5-yl]thieno[3,2-b]thiophen-2-yl]-1,3-benzoxazol-2-yl]-4-methyl-pyrrolidine-1-carbonyl]-2-methyl-propyl]carbamate
CID 53491517
5-[2-[4-(4-Fluorophenyl)-3-(trifluoromethyl)phenyl]-1,3-benzoxazol-5-yl]thiophene-2-carboxylic acid
CID 137385146
(E)-1,2-bis(4-(5-(2,4,4-trimethylpentan-2-yl)benzo[d]oxazol-2-yl)phenyl)ethene
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CID 6436902
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CID 78410911
5-Benzoxazoleethanol, beta-methyl-2-phenyl-, hydrate (4:1)
CID 46400
1-[5-(2-Phenyl-1,3-benzoxazol-5-yl)-3-thiophen-2-yl-3,4-dihydropyrazol-2-yl]ethanone
CID 171352491
5,7-Di-tert-butyl-2-(thiophen-2-yl)benzo[d]oxazole
CID 16727572
2,2'-Thiene-2,5-diylbis[5-(2-phenylpropan-2-yl)-1,3-benzoxazole]
CID 2193687

Frequently Asked Questions

What is the IUPAC name of 2-[5-[3,5-bis[5-(5-cyclohexyl-1,3-benzoxazol-2-yl)thiophen-2-yl]phenyl]thiophen-2-yl]-5-cyclohexyl-1,3-benzoxazole?
The IUPAC name of 2-[5-[3,5-bis[5-(5-cyclohexyl-1,3-benzoxazol-2-yl)thiophen-2-yl]phenyl]thiophen-2-yl]-5-cyclohexyl-1,3-benzoxazole (CID 22960128) is 2-[5-[3,5-bis[5-(5-cyclohexyl-1,3-benzoxazol-2-yl)thiophen-2-yl]phenyl]thiophen-2-yl]-5-cyclohexyl-1,3-benzoxazole.
What is the SMILES notation for 2-[5-[3,5-bis[5-(5-cyclohexyl-1,3-benzoxazol-2-yl)thiophen-2-yl]phenyl]thiophen-2-yl]-5-cyclohexyl-1,3-benzoxazole?
The canonical SMILES for 2-[5-[3,5-bis[5-(5-cyclohexyl-1,3-benzoxazol-2-yl)thiophen-2-yl]phenyl]thiophen-2-yl]-5-cyclohexyl-1,3-benzoxazole is c1c(-c2ccc(-c3nc4cc(C5CCCCC5)ccc4o3)s2)cc(-c2ccc(-c3nc4cc(C5CCCCC5)ccc4o3)s2)cc1-c1ccc(-c2nc3cc(C4CCCCC4)ccc3o2)s1.
What is the InChIKey of 2-[5-[3,5-bis[5-(5-cyclohexyl-1,3-benzoxazol-2-yl)thiophen-2-yl]phenyl]thiophen-2-yl]-5-cyclohexyl-1,3-benzoxazole?
The InChIKey is NNFFVJNIABUDTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C57H51N3O3S3/c1-4-10-34(11-5-1)37-16-19-46-43(31-37)58-55(61-46)52-25-22-49(64-52)40-28-41(50-23-26-53(65-50)56-59-44-32-38(17-20-47(44)62-56)35-12-6-2-7-13-35)30-42(29-40)51-24-27-54(66-51)57-60-45-33-39(18-21-48(45)63-57)36-14-8-3-9-15-36/h16-36H,1-15H2.
What are the key properties of 2-[5-[3,5-bis[5-(5-cyclohexyl-1,3-benzoxazol-2-yl)thiophen-2-yl]phenyl]thiophen-2-yl]-5-cyclohexyl-1,3-benzoxazole?
2-[5-[3,5-bis[5-(5-cyclohexyl-1,3-benzoxazol-2-yl)thiophen-2-yl]phenyl]thiophen-2-yl]-5-cyclohexyl-1,3-benzoxazole has a molecular weight of 922.25 g/mol, XLogP of 18.44, 9 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-[3,5-bis[5-(5-cyclohexyl-1,3-benzoxazol-2-yl)thiophen-2-yl]phenyl]thiophen-2-yl]-5-cyclohexyl-1,3-benzoxazole is sourced from PubChem (CID 22960128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).