(8E)-N-[1-[11-[1-[(6-fluoro-7-methyl-2-methylideneocta-3,6-dienyl)amino]ethenyl]-2,4,8-trimethyl-1,3,7-triazacycloundeca-2,5,9,11-tetraen-8-yl]ethenyl]-7,9,10-trimethylundeca-1,8,10-trien-4-amine

C39H58FN5 — CID 143345960

IUPAC(8E)-N-[1-[11-[1-[(6-fluoro-7-methyl-2-methylideneocta-3,6-dienyl)amino]ethenyl]-2,4,8-trimethyl-1,3,7-triazacycloundeca-2,5,9,11-tetraen-8-yl]ethenyl]-7,9,10-trimethylundeca-1,8,10-trien-4-amine
SMILESC=CCC(CCC(C)/C=C(\C)C(=C)C)NC(=C)C1(C)C=C/C(C(=C)NCC(=C)C=CCC(F)=C(C)C)=N\C(C)=N/C(C)C=CN1
InChIInChI=1S/C39H58FN5/c1-14-16-36(20-19-29(6)25-31(8)27(2)3)44-34(11)39(13)23-21-38(45-35(12)43-32(9)22-24-42-39)33(10)41-26-30(7)17-15-18-37(40)28(4)5/h14-15,17,21-25,29,32,36,41-42,44H,1-2,7,10-11,16,18-20,26H2,3-6,8-9,12-13H3/b17-15?,23-21?,24-22?,31-25+,43-35-,45-38+
InChIKeyNVRHBDYENPCERI-BLMUNPLMSA-N
MW615.93 g/mol
LogP9.52
Rot. Bonds17

About (8E)-N-[1-[11-[1-[(6-fluoro-7-methyl-2-methylideneocta-3,6-dienyl)amino]ethenyl]-2,4,8-trimethyl-1,3,7-triazacycloundeca-2,5,9,11-tetraen-8-yl]ethenyl]-7,9,10-trimethylundeca-1,8,10-trien-4-amine

(8E)-N-[1-[11-[1-[(6-fluoro-7-methyl-2-methylideneocta-3,6-dienyl)amino]ethenyl]-2,4,8-trimethyl-1,3,7-triazacycloundeca-2,5,9,11-tetraen-8-yl]ethenyl]-7,9,10-trimethylundeca-1,8,10-trien-4-amine (PubChem CID 143345960) has the molecular formula C39H58FN5 and a molecular weight of 615.93 g/mol. Its IUPAC name is (8E)-N-[1-[11-[1-[(6-fluoro-7-methyl-2-methylideneocta-3,6-dienyl)amino]ethenyl]-2,4,8-trimethyl-1,3,7-triazacycloundeca-2,5,9,11-tetraen-8-yl]ethenyl]-7,9,10-trimethylundeca-1,8,10-trien-4-amine.

Molecular Properties

Compound Name(8E)-N-[1-[11-[1-[(6-fluoro-7-methyl-2-methylideneocta-3,6-dienyl)amino]ethenyl]-2,4,8-trimethyl-1,3,7-triazacycloundeca-2,5,9,11-tetraen-8-yl]ethenyl]-7,9,10-trimethylundeca-1,8,10-trien-4-amine
PubChem CID143345960
Molecular FormulaC39H58FN5
Molecular Weight615.93 g/mol
Exact Mass615.47
IUPAC Name(8E)-N-[1-[11-[1-[(6-fluoro-7-methyl-2-methylideneocta-3,6-dienyl)amino]ethenyl]-2,4,8-trimethyl-1,3,7-triazacycloundeca-2,5,9,11-tetraen-8-yl]ethenyl]-7,9,10-trimethylundeca-1,8,10-trien-4-amine
SMILESC=CCC(CCC(C)/C=C(\C)C(=C)C)NC(=C)C1(C)C=C/C(C(=C)NCC(=C)C=CCC(F)=C(C)C)=N\C(C)=N/C(C)C=CN1
InChIInChI=1S/C39H58FN5/c1-14-16-36(20-19-29(6)25-31(8)27(2)3)44-34(11)39(13)23-21-38(45-35(12)43-32(9)22-24-42-39)33(10)41-26-30(7)17-15-18-37(40)28(4)5/h14-15,17,21-25,29,32,36,41-42,44H,1-2,7,10-11,16,18-20,26H2,3-6,8-9,12-13H3/b17-15?,23-21?,24-22?,31-25+,43-35-,45-38+
InChIKeyNVRHBDYENPCERI-BLMUNPLMSA-N
XLogP9.52
TPSA60.81 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds17
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500615.93
LogP ≤ 59.52
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (8E)-N-[1-[11-[1-[(6-fluoro-7-methyl-2-methylideneocta-3,6-dienyl)amino]ethenyl]-2,4,8-trimethyl-1,3,7-triazacycloundeca-2,5,9,11-tetraen-8-yl]ethenyl]-7,9,10-trimethylundeca-1,8,10-trien-4-amine with MolForge

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Related Compounds

N-[(4E)-6-[[(6E)-6,7-dimethylnona-6,8-dien-2-yl]amino]-2-[[(3Z,5E)-5-fluoro-6-methylocta-3,5,7-trienyl]amino]-5-methylhepta-1,4,6-trien-3-ylidene]-N'-methylethanimidamide
CID 143342612
(Z)-but-2-ene;N-[(4E)-6-[[(6E)-6,7-dimethylnona-6,8-dien-2-yl]amino]-2-[[(3Z,5E)-5-fluoro-6-methylocta-3,5,7-trienyl]amino]-5-methylhepta-1,4,6-trien-3-ylidene]-N'-methylethanimidamide;ethane;2-methylprop-2-enenitrile
CID 143342611
ethane;ethene;(8E)-N-[1-[11-[1-[(6-fluoro-7-methyl-2-methylideneocta-3,6-dienyl)amino]ethenyl]-2,4,8-trimethyl-1,3,7-triazacycloundeca-2,5,9,11-tetraen-8-yl]ethenyl]-7,9,10-trimethylundeca-1,8,10-trien-4-amine
CID 143345959
(Z)-3-[[(2E)-2-but-3-enyl-4-(2-ethylpent-3-enylamino)-5-methylhexa-2,4-dienyl]amino]-N'-propan-2-ylprop-2-enimidamide
CID 170390810

Frequently Asked Questions

What is the IUPAC name of (8E)-N-[1-[11-[1-[(6-fluoro-7-methyl-2-methylideneocta-3,6-dienyl)amino]ethenyl]-2,4,8-trimethyl-1,3,7-triazacycloundeca-2,5,9,11-tetraen-8-yl]ethenyl]-7,9,10-trimethylundeca-1,8,10-trien-4-amine?
The IUPAC name of (8E)-N-[1-[11-[1-[(6-fluoro-7-methyl-2-methylideneocta-3,6-dienyl)amino]ethenyl]-2,4,8-trimethyl-1,3,7-triazacycloundeca-2,5,9,11-tetraen-8-yl]ethenyl]-7,9,10-trimethylundeca-1,8,10-trien-4-amine (CID 143345960) is (8E)-N-[1-[11-[1-[(6-fluoro-7-methyl-2-methylideneocta-3,6-dienyl)amino]ethenyl]-2,4,8-trimethyl-1,3,7-triazacycloundeca-2,5,9,11-tetraen-8-yl]ethenyl]-7,9,10-trimethylundeca-1,8,10-trien-4-amine.
What is the SMILES notation for (8E)-N-[1-[11-[1-[(6-fluoro-7-methyl-2-methylideneocta-3,6-dienyl)amino]ethenyl]-2,4,8-trimethyl-1,3,7-triazacycloundeca-2,5,9,11-tetraen-8-yl]ethenyl]-7,9,10-trimethylundeca-1,8,10-trien-4-amine?
The canonical SMILES for (8E)-N-[1-[11-[1-[(6-fluoro-7-methyl-2-methylideneocta-3,6-dienyl)amino]ethenyl]-2,4,8-trimethyl-1,3,7-triazacycloundeca-2,5,9,11-tetraen-8-yl]ethenyl]-7,9,10-trimethylundeca-1,8,10-trien-4-amine is C=CCC(CCC(C)/C=C(\C)C(=C)C)NC(=C)C1(C)C=C/C(C(=C)NCC(=C)C=CCC(F)=C(C)C)=N\C(C)=N/C(C)C=CN1.
What is the InChIKey of (8E)-N-[1-[11-[1-[(6-fluoro-7-methyl-2-methylideneocta-3,6-dienyl)amino]ethenyl]-2,4,8-trimethyl-1,3,7-triazacycloundeca-2,5,9,11-tetraen-8-yl]ethenyl]-7,9,10-trimethylundeca-1,8,10-trien-4-amine?
The InChIKey is NVRHBDYENPCERI-BLMUNPLMSA-N. The full InChI is InChI=1S/C39H58FN5/c1-14-16-36(20-19-29(6)25-31(8)27(2)3)44-34(11)39(13)23-21-38(45-35(12)43-32(9)22-24-42-39)33(10)41-26-30(7)17-15-18-37(40)28(4)5/h14-15,17,21-25,29,32,36,41-42,44H,1-2,7,10-11,16,18-20,26H2,3-6,8-9,12-13H3/b17-15?,23-21?,24-22?,31-25+,43-35-,45-38+.
What are the key properties of (8E)-N-[1-[11-[1-[(6-fluoro-7-methyl-2-methylideneocta-3,6-dienyl)amino]ethenyl]-2,4,8-trimethyl-1,3,7-triazacycloundeca-2,5,9,11-tetraen-8-yl]ethenyl]-7,9,10-trimethylundeca-1,8,10-trien-4-amine?
(8E)-N-[1-[11-[1-[(6-fluoro-7-methyl-2-methylideneocta-3,6-dienyl)amino]ethenyl]-2,4,8-trimethyl-1,3,7-triazacycloundeca-2,5,9,11-tetraen-8-yl]ethenyl]-7,9,10-trimethylundeca-1,8,10-trien-4-amine has a molecular weight of 615.93 g/mol, XLogP of 9.52, 17 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (8E)-N-[1-[11-[1-[(6-fluoro-7-methyl-2-methylideneocta-3,6-dienyl)amino]ethenyl]-2,4,8-trimethyl-1,3,7-triazacycloundeca-2,5,9,11-tetraen-8-yl]ethenyl]-7,9,10-trimethylundeca-1,8,10-trien-4-amine is sourced from PubChem (CID 143345960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).