(3E)-N-ethyl-3-[(1-tritylimidazol-4-yl)methylidene]-1,2-dihydroinden-5-amine

C34H31N3 — CID 140552044

IUPAC(3E)-N-ethyl-3-[(1-tritylimidazol-4-yl)methylidene]-1,2-dihydroinden-5-amine
SMILESCCNc1ccc2c(c1)/C(=C/c1cn(C(c3ccccc3)(c3ccccc3)c3ccccc3)cn1)CC2
InChIInChI=1S/C34H31N3/c1-2-35-31-21-20-26-18-19-27(33(26)23-31)22-32-24-37(25-36-32)34(28-12-6-3-7-13-28,29-14-8-4-9-15-29)30-16-10-5-11-17-30/h3-17,20-25,35H,2,18-19H2,1H3/b27-22+
InChIKeyMFBLDMFHOHYTNS-HPNDGRJYSA-N
MW481.64 g/mol
LogP7.64
Rot. Bonds7

About (3E)-N-ethyl-3-[(1-tritylimidazol-4-yl)methylidene]-1,2-dihydroinden-5-amine

(3E)-N-ethyl-3-[(1-tritylimidazol-4-yl)methylidene]-1,2-dihydroinden-5-amine (PubChem CID 140552044) has the molecular formula C34H31N3 and a molecular weight of 481.64 g/mol. Its IUPAC name is (3E)-N-ethyl-3-[(1-tritylimidazol-4-yl)methylidene]-1,2-dihydroinden-5-amine.

Molecular Properties

Compound Name(3E)-N-ethyl-3-[(1-tritylimidazol-4-yl)methylidene]-1,2-dihydroinden-5-amine
PubChem CID140552044
Molecular FormulaC34H31N3
Molecular Weight481.64 g/mol
Exact Mass481.25
IUPAC Name(3E)-N-ethyl-3-[(1-tritylimidazol-4-yl)methylidene]-1,2-dihydroinden-5-amine
SMILESCCNc1ccc2c(c1)/C(=C/c1cn(C(c3ccccc3)(c3ccccc3)c3ccccc3)cn1)CC2
InChIInChI=1S/C34H31N3/c1-2-35-31-21-20-26-18-19-27(33(26)23-31)22-32-24-37(25-36-32)34(28-12-6-3-7-13-28,29-14-8-4-9-15-29)30-16-10-5-11-17-30/h3-17,20-25,35H,2,18-19H2,1H3/b27-22+
InChIKeyMFBLDMFHOHYTNS-HPNDGRJYSA-N
XLogP7.64
TPSA29.85 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500481.64
LogP ≤ 57.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3E)-N-ethyl-3-[(1-tritylimidazol-4-yl)methylidene]-1,2-dihydroinden-5-amine?
The IUPAC name of (3E)-N-ethyl-3-[(1-tritylimidazol-4-yl)methylidene]-1,2-dihydroinden-5-amine (CID 140552044) is (3E)-N-ethyl-3-[(1-tritylimidazol-4-yl)methylidene]-1,2-dihydroinden-5-amine.
What is the SMILES notation for (3E)-N-ethyl-3-[(1-tritylimidazol-4-yl)methylidene]-1,2-dihydroinden-5-amine?
The canonical SMILES for (3E)-N-ethyl-3-[(1-tritylimidazol-4-yl)methylidene]-1,2-dihydroinden-5-amine is CCNc1ccc2c(c1)/C(=C/c1cn(C(c3ccccc3)(c3ccccc3)c3ccccc3)cn1)CC2.
What is the InChIKey of (3E)-N-ethyl-3-[(1-tritylimidazol-4-yl)methylidene]-1,2-dihydroinden-5-amine?
The InChIKey is MFBLDMFHOHYTNS-HPNDGRJYSA-N. The full InChI is InChI=1S/C34H31N3/c1-2-35-31-21-20-26-18-19-27(33(26)23-31)22-32-24-37(25-36-32)34(28-12-6-3-7-13-28,29-14-8-4-9-15-29)30-16-10-5-11-17-30/h3-17,20-25,35H,2,18-19H2,1H3/b27-22+.
What are the key properties of (3E)-N-ethyl-3-[(1-tritylimidazol-4-yl)methylidene]-1,2-dihydroinden-5-amine?
(3E)-N-ethyl-3-[(1-tritylimidazol-4-yl)methylidene]-1,2-dihydroinden-5-amine has a molecular weight of 481.64 g/mol, XLogP of 7.64, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3E)-N-ethyl-3-[(1-tritylimidazol-4-yl)methylidene]-1,2-dihydroinden-5-amine is sourced from PubChem (CID 140552044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).