3-[(5Z)-2-tert-butyl-5-[(4,5-dimethoxythiophen-2-yl)methylidene]imidazol-4-yl]-4-methoxy-N,N-dioctylaniline

C37H57N3O3S — CID 59211574

IUPAC3-[(5Z)-2-tert-butyl-5-[(4,5-dimethoxythiophen-2-yl)methylidene]imidazol-4-yl]-4-methoxy-N,N-dioctylaniline
SMILESCCCCCCCCN(CCCCCCCC)c1ccc(OC)c(C2=NC(C(C)(C)C)=N/C2=C\c2cc(OC)c(OC)s2)c1
InChIInChI=1S/C37H57N3O3S/c1-9-11-13-15-17-19-23-40(24-20-18-16-14-12-10-2)28-21-22-32(41-6)30(25-28)34-31(38-36(39-34)37(3,4)5)26-29-27-33(42-7)35(43-8)44-29/h21-22,25-27H,9-20,23-24H2,1-8H3/b31-26-
InChIKeyBAZGFYQTISAJBH-ZXPTYKNPSA-N
MW623.95 g/mol
LogP10.59
Rot. Bonds20

About 3-[(5Z)-2-tert-butyl-5-[(4,5-dimethoxythiophen-2-yl)methylidene]imidazol-4-yl]-4-methoxy-N,N-dioctylaniline

3-[(5Z)-2-tert-butyl-5-[(4,5-dimethoxythiophen-2-yl)methylidene]imidazol-4-yl]-4-methoxy-N,N-dioctylaniline (PubChem CID 59211574) has the molecular formula C37H57N3O3S and a molecular weight of 623.95 g/mol. Its IUPAC name is 3-[(5Z)-2-tert-butyl-5-[(4,5-dimethoxythiophen-2-yl)methylidene]imidazol-4-yl]-4-methoxy-N,N-dioctylaniline.

Molecular Properties

Compound Name3-[(5Z)-2-tert-butyl-5-[(4,5-dimethoxythiophen-2-yl)methylidene]imidazol-4-yl]-4-methoxy-N,N-dioctylaniline
PubChem CID59211574
Molecular FormulaC37H57N3O3S
Molecular Weight623.95 g/mol
Exact Mass623.41
IUPAC Name3-[(5Z)-2-tert-butyl-5-[(4,5-dimethoxythiophen-2-yl)methylidene]imidazol-4-yl]-4-methoxy-N,N-dioctylaniline
SMILESCCCCCCCCN(CCCCCCCC)c1ccc(OC)c(C2=NC(C(C)(C)C)=N/C2=C\c2cc(OC)c(OC)s2)c1
InChIInChI=1S/C37H57N3O3S/c1-9-11-13-15-17-19-23-40(24-20-18-16-14-12-10-2)28-21-22-32(41-6)30(25-28)34-31(38-36(39-34)37(3,4)5)26-29-27-33(42-7)35(43-8)44-29/h21-22,25-27H,9-20,23-24H2,1-8H3/b31-26-
InChIKeyBAZGFYQTISAJBH-ZXPTYKNPSA-N
XLogP10.59
TPSA55.65 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds20
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500623.95
LogP ≤ 510.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[(5Z)-2-tert-butyl-5-[(4,5-dimethoxythiophen-2-yl)methylidene]imidazol-4-yl]-4-methoxy-N,N-dioctylaniline?
The IUPAC name of 3-[(5Z)-2-tert-butyl-5-[(4,5-dimethoxythiophen-2-yl)methylidene]imidazol-4-yl]-4-methoxy-N,N-dioctylaniline (CID 59211574) is 3-[(5Z)-2-tert-butyl-5-[(4,5-dimethoxythiophen-2-yl)methylidene]imidazol-4-yl]-4-methoxy-N,N-dioctylaniline.
What is the SMILES notation for 3-[(5Z)-2-tert-butyl-5-[(4,5-dimethoxythiophen-2-yl)methylidene]imidazol-4-yl]-4-methoxy-N,N-dioctylaniline?
The canonical SMILES for 3-[(5Z)-2-tert-butyl-5-[(4,5-dimethoxythiophen-2-yl)methylidene]imidazol-4-yl]-4-methoxy-N,N-dioctylaniline is CCCCCCCCN(CCCCCCCC)c1ccc(OC)c(C2=NC(C(C)(C)C)=N/C2=C\c2cc(OC)c(OC)s2)c1.
What is the InChIKey of 3-[(5Z)-2-tert-butyl-5-[(4,5-dimethoxythiophen-2-yl)methylidene]imidazol-4-yl]-4-methoxy-N,N-dioctylaniline?
The InChIKey is BAZGFYQTISAJBH-ZXPTYKNPSA-N. The full InChI is InChI=1S/C37H57N3O3S/c1-9-11-13-15-17-19-23-40(24-20-18-16-14-12-10-2)28-21-22-32(41-6)30(25-28)34-31(38-36(39-34)37(3,4)5)26-29-27-33(42-7)35(43-8)44-29/h21-22,25-27H,9-20,23-24H2,1-8H3/b31-26-.
What are the key properties of 3-[(5Z)-2-tert-butyl-5-[(4,5-dimethoxythiophen-2-yl)methylidene]imidazol-4-yl]-4-methoxy-N,N-dioctylaniline?
3-[(5Z)-2-tert-butyl-5-[(4,5-dimethoxythiophen-2-yl)methylidene]imidazol-4-yl]-4-methoxy-N,N-dioctylaniline has a molecular weight of 623.95 g/mol, XLogP of 10.59, 20 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(5Z)-2-tert-butyl-5-[(4,5-dimethoxythiophen-2-yl)methylidene]imidazol-4-yl]-4-methoxy-N,N-dioctylaniline is sourced from PubChem (CID 59211574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).