2-[7-(5-tert-butylthiophen-2-yl)-2,2-dihexylbenzimidazol-4-yl]-4-[5-(7,7-dihexyl-10-propan-2-yl-3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl)thiophen-2-yl]-2,4-dimethylpentan-3-one

C62H88N2OS4 — CID 143949456

IUPAC2-[7-(5-tert-butylthiophen-2-yl)-2,2-dihexylbenzimidazol-4-yl]-4-[5-(7,7-dihexyl-10-propan-2-yl-3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl)thiophen-2-yl]-2,4-dimethylpentan-3-one
SMILESCCCCCCC1(CCCCCC)N=c2c(-c3ccc(C(C)(C)C)s3)ccc(C(C)(C)C(=O)C(C)(C)c3ccc(-c4cc5c(s4)-c4sc(C(C)C)cc4C5(CCCCCC)CCCCCC)s3)c2=N1
InChIInChI=1S/C62H88N2OS4/c1-14-18-22-26-36-61(37-27-23-19-15-2)45-40-49(42(5)6)68-55(45)56-46(61)41-50(69-56)48-33-35-52(67-48)60(12,13)57(65)59(10,11)44-31-30-43(47-32-34-51(66-47)58(7,8)9)53-54(44)64-62(63-53,38-28-24-20-16-3)39-29-25-21-17-4/h30-35,40-42H,14-29,36-39H2,1-13H3
InChIKeyJYMAXKACDZJYOE-UHFFFAOYSA-N
MW1005.67 g/mol
LogP19.61
Rot. Bonds27

About 2-[7-(5-tert-butylthiophen-2-yl)-2,2-dihexylbenzimidazol-4-yl]-4-[5-(7,7-dihexyl-10-propan-2-yl-3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl)thiophen-2-yl]-2,4-dimethylpentan-3-one

2-[7-(5-tert-butylthiophen-2-yl)-2,2-dihexylbenzimidazol-4-yl]-4-[5-(7,7-dihexyl-10-propan-2-yl-3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl)thiophen-2-yl]-2,4-dimethylpentan-3-one (PubChem CID 143949456) has the molecular formula C62H88N2OS4 and a molecular weight of 1005.67 g/mol. Its IUPAC name is 2-[7-(5-tert-butylthiophen-2-yl)-2,2-dihexylbenzimidazol-4-yl]-4-[5-(7,7-dihexyl-10-propan-2-yl-3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl)thiophen-2-yl]-2,4-dimethylpentan-3-one.

Molecular Properties

Compound Name2-[7-(5-tert-butylthiophen-2-yl)-2,2-dihexylbenzimidazol-4-yl]-4-[5-(7,7-dihexyl-10-propan-2-yl-3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl)thiophen-2-yl]-2,4-dimethylpentan-3-one
PubChem CID143949456
Molecular FormulaC62H88N2OS4
Molecular Weight1005.67 g/mol
Exact Mass1004.58
IUPAC Name2-[7-(5-tert-butylthiophen-2-yl)-2,2-dihexylbenzimidazol-4-yl]-4-[5-(7,7-dihexyl-10-propan-2-yl-3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl)thiophen-2-yl]-2,4-dimethylpentan-3-one
SMILESCCCCCCC1(CCCCCC)N=c2c(-c3ccc(C(C)(C)C)s3)ccc(C(C)(C)C(=O)C(C)(C)c3ccc(-c4cc5c(s4)-c4sc(C(C)C)cc4C5(CCCCCC)CCCCCC)s3)c2=N1
InChIInChI=1S/C62H88N2OS4/c1-14-18-22-26-36-61(37-27-23-19-15-2)45-40-49(42(5)6)68-55(45)56-46(61)41-50(69-56)48-33-35-52(67-48)60(12,13)57(65)59(10,11)44-31-30-43(47-32-34-51(66-47)58(7,8)9)53-54(44)64-62(63-53,38-28-24-20-16-3)39-29-25-21-17-4/h30-35,40-42H,14-29,36-39H2,1-13H3
InChIKeyJYMAXKACDZJYOE-UHFFFAOYSA-N
XLogP19.61
TPSA41.79 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds27
Heavy Atoms69
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001005.67
LogP ≤ 519.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 2-[7-(5-tert-butylthiophen-2-yl)-2,2-dihexylbenzimidazol-4-yl]-4-[5-(7,7-dihexyl-10-propan-2-yl-3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl)thiophen-2-yl]-2,4-dimethylpentan-3-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-[5-(10-tert-butyl-7,7-dioctyl-3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl)thiophen-2-yl]-4-(5-tert-butylthiophen-2-yl)-2,5-bis(2-hexyldecyl)pyrrolo[3,4-c]pyrrole-3,6-dione
CID 146226217
5-[7-(5-carboxythiophen-2-yl)-9,9-dioctylfluoren-2-yl]thiophene-2-carboxylic acid
CID 101211871
2-(9,9-dihexylfluoren-2-yl)-5-[5-[5-[5-[5-[5-(9,9-dihexylfluoren-2-yl)thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]thiophene
CID 102074609
2,5-bis[5-(9,9-dioctylfluoren-2-yl)thiophen-2-yl]thiophene
CID 71413070
5,5,18,18-tetra(heptadecyl)-8-methyl-21-(5-methylthiophen-2-yl)-9,22-dithiaheptacyclo[14.10.0.03,14.04,11.06,10.017,24.019,23]hexacosa-1,3(14),4(11),6(10),7,12,15,17(24),19(23),20,25-undecaene
CID 156682550
2,5-bis(9,9-dioctylfluoren-2-yl)thiophene
CID 122383258
2-[9,9-didecyl-7-(5-methylthiophen-2-yl)fluoren-2-yl]-5-methylthiophene
CID 21350992
2-[[5-[7-[5-[(1,3-dioxoinden-2-ylidene)methyl]thiophen-2-yl]-9,9-dihexylfluoren-2-yl]thiophen-2-yl]methylidene]indene-1,3-dione
CID 90059094
5-[5-[7,7-dioctyl-10-[4-(N-phenylanilino)phenyl]-3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]thiophen-2-yl]thiophene-2-carbaldehyde
CID 59582557
2-[7-(carboxymethyl)-9,9-dihexylfluoren-2-yl]acetic acid
CID 170886641
N'-[6-[7-[6-[bis[3-(dimethylamino)propyl]amino]hexyl]-4-[7-(2-butoxyethyl)-10-tert-butyl-7-[2-(2-methoxyethoxy)ethyl]-3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]-10-tert-butyl-3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-7-yl]hexyl]-N'-[3-(dimethylamino)propyl]-N,N-dimethylpropane-1,3-diamine
CID 144605156
9,9-dihexylfluorene-2,7-dicarboxylic acid
CID 23089428

Frequently Asked Questions

What is the IUPAC name of 2-[7-(5-tert-butylthiophen-2-yl)-2,2-dihexylbenzimidazol-4-yl]-4-[5-(7,7-dihexyl-10-propan-2-yl-3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl)thiophen-2-yl]-2,4-dimethylpentan-3-one?
The IUPAC name of 2-[7-(5-tert-butylthiophen-2-yl)-2,2-dihexylbenzimidazol-4-yl]-4-[5-(7,7-dihexyl-10-propan-2-yl-3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl)thiophen-2-yl]-2,4-dimethylpentan-3-one (CID 143949456) is 2-[7-(5-tert-butylthiophen-2-yl)-2,2-dihexylbenzimidazol-4-yl]-4-[5-(7,7-dihexyl-10-propan-2-yl-3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl)thiophen-2-yl]-2,4-dimethylpentan-3-one.
What is the SMILES notation for 2-[7-(5-tert-butylthiophen-2-yl)-2,2-dihexylbenzimidazol-4-yl]-4-[5-(7,7-dihexyl-10-propan-2-yl-3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl)thiophen-2-yl]-2,4-dimethylpentan-3-one?
The canonical SMILES for 2-[7-(5-tert-butylthiophen-2-yl)-2,2-dihexylbenzimidazol-4-yl]-4-[5-(7,7-dihexyl-10-propan-2-yl-3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl)thiophen-2-yl]-2,4-dimethylpentan-3-one is CCCCCCC1(CCCCCC)N=c2c(-c3ccc(C(C)(C)C)s3)ccc(C(C)(C)C(=O)C(C)(C)c3ccc(-c4cc5c(s4)-c4sc(C(C)C)cc4C5(CCCCCC)CCCCCC)s3)c2=N1.
What is the InChIKey of 2-[7-(5-tert-butylthiophen-2-yl)-2,2-dihexylbenzimidazol-4-yl]-4-[5-(7,7-dihexyl-10-propan-2-yl-3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl)thiophen-2-yl]-2,4-dimethylpentan-3-one?
The InChIKey is JYMAXKACDZJYOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C62H88N2OS4/c1-14-18-22-26-36-61(37-27-23-19-15-2)45-40-49(42(5)6)68-55(45)56-46(61)41-50(69-56)48-33-35-52(67-48)60(12,13)57(65)59(10,11)44-31-30-43(47-32-34-51(66-47)58(7,8)9)53-54(44)64-62(63-53,38-28-24-20-16-3)39-29-25-21-17-4/h30-35,40-42H,14-29,36-39H2,1-13H3.
What are the key properties of 2-[7-(5-tert-butylthiophen-2-yl)-2,2-dihexylbenzimidazol-4-yl]-4-[5-(7,7-dihexyl-10-propan-2-yl-3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl)thiophen-2-yl]-2,4-dimethylpentan-3-one?
2-[7-(5-tert-butylthiophen-2-yl)-2,2-dihexylbenzimidazol-4-yl]-4-[5-(7,7-dihexyl-10-propan-2-yl-3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl)thiophen-2-yl]-2,4-dimethylpentan-3-one has a molecular weight of 1005.67 g/mol, XLogP of 19.61, 27 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[7-(5-tert-butylthiophen-2-yl)-2,2-dihexylbenzimidazol-4-yl]-4-[5-(7,7-dihexyl-10-propan-2-yl-3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl)thiophen-2-yl]-2,4-dimethylpentan-3-one is sourced from PubChem (CID 143949456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).