2-[5-[4-(4-tert-butylanilino)-5-(4-tert-butylphenyl)iminoimidazol-2-yl]thiophen-2-yl]-N-(4-tert-butylphenyl)-5-(4-tert-butylphenyl)iminoimidazol-4-amine

C50H56N8S — CID 11479859

IUPAC2-[5-[4-(4-tert-butylanilino)-5-(4-tert-butylphenyl)iminoimidazol-2-yl]thiophen-2-yl]-N-(4-tert-butylphenyl)-5-(4-tert-butylphenyl)iminoimidazol-4-amine
SMILESCC(C)(C)c1ccc(/N=C2\N=C(c3ccc(C4=N/C(=N\c5ccc(C(C)(C)C)cc5)C(Nc5ccc(C(C)(C)C)cc5)=N4)s3)N=C2Nc2ccc(C(C)(C)C)cc2)cc1
InChIInChI=1S/C50H56N8S/c1-47(2,3)31-13-21-35(22-14-31)51-43-44(52-36-23-15-32(16-24-36)48(4,5)6)56-41(55-43)39-29-30-40(59-39)42-57-45(53-37-25-17-33(18-26-37)49(7,8)9)46(58-42)54-38-27-19-34(20-28-38)50(10,11)12/h13-30H,1-12H3,(H,51,52,55,56)(H,53,54,57,58)
InChIKeyQGGQWWFIRFHLLH-UHFFFAOYSA-N
MW801.12 g/mol
LogP12.94
Rot. Bonds6

About 2-[5-[4-(4-tert-butylanilino)-5-(4-tert-butylphenyl)iminoimidazol-2-yl]thiophen-2-yl]-N-(4-tert-butylphenyl)-5-(4-tert-butylphenyl)iminoimidazol-4-amine

2-[5-[4-(4-tert-butylanilino)-5-(4-tert-butylphenyl)iminoimidazol-2-yl]thiophen-2-yl]-N-(4-tert-butylphenyl)-5-(4-tert-butylphenyl)iminoimidazol-4-amine (PubChem CID 11479859) has the molecular formula C50H56N8S and a molecular weight of 801.12 g/mol. Its IUPAC name is 2-[5-[4-(4-tert-butylanilino)-5-(4-tert-butylphenyl)iminoimidazol-2-yl]thiophen-2-yl]-N-(4-tert-butylphenyl)-5-(4-tert-butylphenyl)iminoimidazol-4-amine.

Molecular Properties

Compound Name2-[5-[4-(4-tert-butylanilino)-5-(4-tert-butylphenyl)iminoimidazol-2-yl]thiophen-2-yl]-N-(4-tert-butylphenyl)-5-(4-tert-butylphenyl)iminoimidazol-4-amine
PubChem CID11479859
Molecular FormulaC50H56N8S
Molecular Weight801.12 g/mol
Exact Mass800.43
IUPAC Name2-[5-[4-(4-tert-butylanilino)-5-(4-tert-butylphenyl)iminoimidazol-2-yl]thiophen-2-yl]-N-(4-tert-butylphenyl)-5-(4-tert-butylphenyl)iminoimidazol-4-amine
SMILESCC(C)(C)c1ccc(/N=C2\N=C(c3ccc(C4=N/C(=N\c5ccc(C(C)(C)C)cc5)C(Nc5ccc(C(C)(C)C)cc5)=N4)s3)N=C2Nc2ccc(C(C)(C)C)cc2)cc1
InChIInChI=1S/C50H56N8S/c1-47(2,3)31-13-21-35(22-14-31)51-43-44(52-36-23-15-32(16-24-36)48(4,5)6)56-41(55-43)39-29-30-40(59-39)42-57-45(53-37-25-17-33(18-26-37)49(7,8)9)46(58-42)54-38-27-19-34(20-28-38)50(10,11)12/h13-30H,1-12H3,(H,51,52,55,56)(H,53,54,57,58)
InChIKeyQGGQWWFIRFHLLH-UHFFFAOYSA-N
XLogP12.94
TPSA98.22 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms59
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500801.12
LogP ≤ 512.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[5-[4-(4-tert-butylanilino)-5-(4-tert-butylphenyl)iminoimidazol-2-yl]thiophen-2-yl]-N-(4-tert-butylphenyl)-5-(4-tert-butylphenyl)iminoimidazol-4-amine?
The IUPAC name of 2-[5-[4-(4-tert-butylanilino)-5-(4-tert-butylphenyl)iminoimidazol-2-yl]thiophen-2-yl]-N-(4-tert-butylphenyl)-5-(4-tert-butylphenyl)iminoimidazol-4-amine (CID 11479859) is 2-[5-[4-(4-tert-butylanilino)-5-(4-tert-butylphenyl)iminoimidazol-2-yl]thiophen-2-yl]-N-(4-tert-butylphenyl)-5-(4-tert-butylphenyl)iminoimidazol-4-amine.
What is the SMILES notation for 2-[5-[4-(4-tert-butylanilino)-5-(4-tert-butylphenyl)iminoimidazol-2-yl]thiophen-2-yl]-N-(4-tert-butylphenyl)-5-(4-tert-butylphenyl)iminoimidazol-4-amine?
The canonical SMILES for 2-[5-[4-(4-tert-butylanilino)-5-(4-tert-butylphenyl)iminoimidazol-2-yl]thiophen-2-yl]-N-(4-tert-butylphenyl)-5-(4-tert-butylphenyl)iminoimidazol-4-amine is CC(C)(C)c1ccc(/N=C2\N=C(c3ccc(C4=N/C(=N\c5ccc(C(C)(C)C)cc5)C(Nc5ccc(C(C)(C)C)cc5)=N4)s3)N=C2Nc2ccc(C(C)(C)C)cc2)cc1.
What is the InChIKey of 2-[5-[4-(4-tert-butylanilino)-5-(4-tert-butylphenyl)iminoimidazol-2-yl]thiophen-2-yl]-N-(4-tert-butylphenyl)-5-(4-tert-butylphenyl)iminoimidazol-4-amine?
The InChIKey is QGGQWWFIRFHLLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H56N8S/c1-47(2,3)31-13-21-35(22-14-31)51-43-44(52-36-23-15-32(16-24-36)48(4,5)6)56-41(55-43)39-29-30-40(59-39)42-57-45(53-37-25-17-33(18-26-37)49(7,8)9)46(58-42)54-38-27-19-34(20-28-38)50(10,11)12/h13-30H,1-12H3,(H,51,52,55,56)(H,53,54,57,58).
What are the key properties of 2-[5-[4-(4-tert-butylanilino)-5-(4-tert-butylphenyl)iminoimidazol-2-yl]thiophen-2-yl]-N-(4-tert-butylphenyl)-5-(4-tert-butylphenyl)iminoimidazol-4-amine?
2-[5-[4-(4-tert-butylanilino)-5-(4-tert-butylphenyl)iminoimidazol-2-yl]thiophen-2-yl]-N-(4-tert-butylphenyl)-5-(4-tert-butylphenyl)iminoimidazol-4-amine has a molecular weight of 801.12 g/mol, XLogP of 12.94, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-[4-(4-tert-butylanilino)-5-(4-tert-butylphenyl)iminoimidazol-2-yl]thiophen-2-yl]-N-(4-tert-butylphenyl)-5-(4-tert-butylphenyl)iminoimidazol-4-amine is sourced from PubChem (CID 11479859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).