(2E)-1-N-[3-[4-[2-(3,3-dimethyl-2-methylidenebutyl)-6-(2-fluoro-4-methylphenyl)-8,9-dihydro-7H-benzo[7]annulen-5-yl]phenyl]propyl]-4-N,4-N-dimethylpenta-2,4-diene-1,4-diamine

C41H51FN2 — CID 167303661

IUPAC(2E)-1-N-[3-[4-[2-(3,3-dimethyl-2-methylidenebutyl)-6-(2-fluoro-4-methylphenyl)-8,9-dihydro-7H-benzo[7]annulen-5-yl]phenyl]propyl]-4-N,4-N-dimethylpenta-2,4-diene-1,4-diamine
SMILESC=C(/C=C/CNCCCc1ccc(C2=C(c3ccc(C)cc3F)CCCc3cc(CC(=C)C(C)(C)C)ccc32)cc1)N(C)C
InChIInChI=1S/C41H51FN2/c1-29-16-22-37(39(42)26-29)38-15-9-14-35-28-33(27-30(2)41(4,5)6)19-23-36(35)40(38)34-20-17-32(18-21-34)13-11-25-43-24-10-12-31(3)44(7)8/h10,12,16-23,26,28,43H,2-3,9,11,13-15,24-25,27H2,1,4-8H3/b12-10+
InChIKeyZQROXSAFZUODJJ-ZRDIBKRKSA-N
MW590.87 g/mol
LogP9.73
Rot. Bonds12

About (2E)-1-N-[3-[4-[2-(3,3-dimethyl-2-methylidenebutyl)-6-(2-fluoro-4-methylphenyl)-8,9-dihydro-7H-benzo[7]annulen-5-yl]phenyl]propyl]-4-N,4-N-dimethylpenta-2,4-diene-1,4-diamine

(2E)-1-N-[3-[4-[2-(3,3-dimethyl-2-methylidenebutyl)-6-(2-fluoro-4-methylphenyl)-8,9-dihydro-7H-benzo[7]annulen-5-yl]phenyl]propyl]-4-N,4-N-dimethylpenta-2,4-diene-1,4-diamine (PubChem CID 167303661) has the molecular formula C41H51FN2 and a molecular weight of 590.87 g/mol. Its IUPAC name is (2E)-1-N-[3-[4-[2-(3,3-dimethyl-2-methylidenebutyl)-6-(2-fluoro-4-methylphenyl)-8,9-dihydro-7H-benzo[7]annulen-5-yl]phenyl]propyl]-4-N,4-N-dimethylpenta-2,4-diene-1,4-diamine.

Molecular Properties

Compound Name(2E)-1-N-[3-[4-[2-(3,3-dimethyl-2-methylidenebutyl)-6-(2-fluoro-4-methylphenyl)-8,9-dihydro-7H-benzo[7]annulen-5-yl]phenyl]propyl]-4-N,4-N-dimethylpenta-2,4-diene-1,4-diamine
PubChem CID167303661
Molecular FormulaC41H51FN2
Molecular Weight590.87 g/mol
Exact Mass590.40
IUPAC Name(2E)-1-N-[3-[4-[2-(3,3-dimethyl-2-methylidenebutyl)-6-(2-fluoro-4-methylphenyl)-8,9-dihydro-7H-benzo[7]annulen-5-yl]phenyl]propyl]-4-N,4-N-dimethylpenta-2,4-diene-1,4-diamine
SMILESC=C(/C=C/CNCCCc1ccc(C2=C(c3ccc(C)cc3F)CCCc3cc(CC(=C)C(C)(C)C)ccc32)cc1)N(C)C
InChIInChI=1S/C41H51FN2/c1-29-16-22-37(39(42)26-29)38-15-9-14-35-28-33(27-30(2)41(4,5)6)19-23-36(35)40(38)34-20-17-32(18-21-34)13-11-25-43-24-10-12-31(3)44(7)8/h10,12,16-23,26,28,43H,2-3,9,11,13-15,24-25,27H2,1,4-8H3/b12-10+
InChIKeyZQROXSAFZUODJJ-ZRDIBKRKSA-N
XLogP9.73
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds12
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500590.87
LogP ≤ 59.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (2E)-1-N-[3-[4-[2-(3,3-dimethyl-2-methylidenebutyl)-6-(2-fluoro-4-methylphenyl)-8,9-dihydro-7H-benzo[7]annulen-5-yl]phenyl]propyl]-4-N,4-N-dimethylpenta-2,4-diene-1,4-diamine with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2E)-1-N-[3-[4-[2-(3,3-dimethyl-2-methylidenebutyl)-6-(2-fluoro-4-methylphenyl)-8,9-dihydro-7H-benzo[7]annulen-5-yl]phenyl]propyl]-4-N,4-N-dimethylpenta-2,4-diene-1,4-diamine?
The IUPAC name of (2E)-1-N-[3-[4-[2-(3,3-dimethyl-2-methylidenebutyl)-6-(2-fluoro-4-methylphenyl)-8,9-dihydro-7H-benzo[7]annulen-5-yl]phenyl]propyl]-4-N,4-N-dimethylpenta-2,4-diene-1,4-diamine (CID 167303661) is (2E)-1-N-[3-[4-[2-(3,3-dimethyl-2-methylidenebutyl)-6-(2-fluoro-4-methylphenyl)-8,9-dihydro-7H-benzo[7]annulen-5-yl]phenyl]propyl]-4-N,4-N-dimethylpenta-2,4-diene-1,4-diamine.
What is the SMILES notation for (2E)-1-N-[3-[4-[2-(3,3-dimethyl-2-methylidenebutyl)-6-(2-fluoro-4-methylphenyl)-8,9-dihydro-7H-benzo[7]annulen-5-yl]phenyl]propyl]-4-N,4-N-dimethylpenta-2,4-diene-1,4-diamine?
The canonical SMILES for (2E)-1-N-[3-[4-[2-(3,3-dimethyl-2-methylidenebutyl)-6-(2-fluoro-4-methylphenyl)-8,9-dihydro-7H-benzo[7]annulen-5-yl]phenyl]propyl]-4-N,4-N-dimethylpenta-2,4-diene-1,4-diamine is C=C(/C=C/CNCCCc1ccc(C2=C(c3ccc(C)cc3F)CCCc3cc(CC(=C)C(C)(C)C)ccc32)cc1)N(C)C.
What is the InChIKey of (2E)-1-N-[3-[4-[2-(3,3-dimethyl-2-methylidenebutyl)-6-(2-fluoro-4-methylphenyl)-8,9-dihydro-7H-benzo[7]annulen-5-yl]phenyl]propyl]-4-N,4-N-dimethylpenta-2,4-diene-1,4-diamine?
The InChIKey is ZQROXSAFZUODJJ-ZRDIBKRKSA-N. The full InChI is InChI=1S/C41H51FN2/c1-29-16-22-37(39(42)26-29)38-15-9-14-35-28-33(27-30(2)41(4,5)6)19-23-36(35)40(38)34-20-17-32(18-21-34)13-11-25-43-24-10-12-31(3)44(7)8/h10,12,16-23,26,28,43H,2-3,9,11,13-15,24-25,27H2,1,4-8H3/b12-10+.
What are the key properties of (2E)-1-N-[3-[4-[2-(3,3-dimethyl-2-methylidenebutyl)-6-(2-fluoro-4-methylphenyl)-8,9-dihydro-7H-benzo[7]annulen-5-yl]phenyl]propyl]-4-N,4-N-dimethylpenta-2,4-diene-1,4-diamine?
(2E)-1-N-[3-[4-[2-(3,3-dimethyl-2-methylidenebutyl)-6-(2-fluoro-4-methylphenyl)-8,9-dihydro-7H-benzo[7]annulen-5-yl]phenyl]propyl]-4-N,4-N-dimethylpenta-2,4-diene-1,4-diamine has a molecular weight of 590.87 g/mol, XLogP of 9.73, 12 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2E)-1-N-[3-[4-[2-(3,3-dimethyl-2-methylidenebutyl)-6-(2-fluoro-4-methylphenyl)-8,9-dihydro-7H-benzo[7]annulen-5-yl]phenyl]propyl]-4-N,4-N-dimethylpenta-2,4-diene-1,4-diamine is sourced from PubChem (CID 167303661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).