(5E)-5-[(Z)-but-2-enylidene]-2-[(2E,4E,5E,7Z)-5-ethyl-4-ethylidenenona-2,5,7-trien-2-yl]-3,3,9,11-tetramethyl-2-[(4Z)-2-methylhexa-2,4-dien-3-yl]-6-methylidene-1-azacycloundec-11-ene

C39H59N — CID 129147641

IUPAC(5E)-5-[(Z)-but-2-enylidene]-2-[(2E,4E,5E,7Z)-5-ethyl-4-ethylidenenona-2,5,7-trien-2-yl]-3,3,9,11-tetramethyl-2-[(4Z)-2-methylhexa-2,4-dien-3-yl]-6-methylidene-1-azacycloundec-11-ene
SMILESC=C1CCC(C)C/C(C)=N\C(C(/C=C\C)=C(C)C)(/C(C)=C/C(=C\C)/C(=C/C=C\C)CC)C(C)(C)C/C1=C\C=C/C
InChIInChI=1S/C39H59N/c1-14-19-22-34(17-4)35(18-5)27-32(10)39(37(21-16-3)29(6)7)38(12,13)28-36(23-20-15-2)31(9)25-24-30(8)26-33(11)40-39/h14-16,18-23,27,30H,9,17,24-26,28H2,1-8,10-13H3/b19-14-,20-15-,21-16-,32-27+,34-22+,35-18+,36-23+,40-33-
InChIKeyXWKVMLVLQKFEAR-YNQHAQROSA-N
MW541.91 g/mol
LogP12.20
Rot. Bonds8

About (5E)-5-[(Z)-but-2-enylidene]-2-[(2E,4E,5E,7Z)-5-ethyl-4-ethylidenenona-2,5,7-trien-2-yl]-3,3,9,11-tetramethyl-2-[(4Z)-2-methylhexa-2,4-dien-3-yl]-6-methylidene-1-azacycloundec-11-ene

(5E)-5-[(Z)-but-2-enylidene]-2-[(2E,4E,5E,7Z)-5-ethyl-4-ethylidenenona-2,5,7-trien-2-yl]-3,3,9,11-tetramethyl-2-[(4Z)-2-methylhexa-2,4-dien-3-yl]-6-methylidene-1-azacycloundec-11-ene (PubChem CID 129147641) has the molecular formula C39H59N and a molecular weight of 541.91 g/mol. Its IUPAC name is (5E)-5-[(Z)-but-2-enylidene]-2-[(2E,4E,5E,7Z)-5-ethyl-4-ethylidenenona-2,5,7-trien-2-yl]-3,3,9,11-tetramethyl-2-[(4Z)-2-methylhexa-2,4-dien-3-yl]-6-methylidene-1-azacycloundec-11-ene.

Molecular Properties

Compound Name(5E)-5-[(Z)-but-2-enylidene]-2-[(2E,4E,5E,7Z)-5-ethyl-4-ethylidenenona-2,5,7-trien-2-yl]-3,3,9,11-tetramethyl-2-[(4Z)-2-methylhexa-2,4-dien-3-yl]-6-methylidene-1-azacycloundec-11-ene
PubChem CID129147641
Molecular FormulaC39H59N
Molecular Weight541.91 g/mol
Exact Mass541.46
IUPAC Name(5E)-5-[(Z)-but-2-enylidene]-2-[(2E,4E,5E,7Z)-5-ethyl-4-ethylidenenona-2,5,7-trien-2-yl]-3,3,9,11-tetramethyl-2-[(4Z)-2-methylhexa-2,4-dien-3-yl]-6-methylidene-1-azacycloundec-11-ene
SMILESC=C1CCC(C)C/C(C)=N\C(C(/C=C\C)=C(C)C)(/C(C)=C/C(=C\C)/C(=C/C=C\C)CC)C(C)(C)C/C1=C\C=C/C
InChIInChI=1S/C39H59N/c1-14-19-22-34(17-4)35(18-5)27-32(10)39(37(21-16-3)29(6)7)38(12,13)28-36(23-20-15-2)31(9)25-24-30(8)26-33(11)40-39/h14-16,18-23,27,30H,9,17,24-26,28H2,1-8,10-13H3/b19-14-,20-15-,21-16-,32-27+,34-22+,35-18+,36-23+,40-33-
InChIKeyXWKVMLVLQKFEAR-YNQHAQROSA-N
XLogP12.20
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500541.91
LogP ≤ 512.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze (5E)-5-[(Z)-but-2-enylidene]-2-[(2E,4E,5E,7Z)-5-ethyl-4-ethylidenenona-2,5,7-trien-2-yl]-3,3,9,11-tetramethyl-2-[(4Z)-2-methylhexa-2,4-dien-3-yl]-6-methylidene-1-azacycloundec-11-ene with MolForge

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Frequently Asked Questions

What is the IUPAC name of (5E)-5-[(Z)-but-2-enylidene]-2-[(2E,4E,5E,7Z)-5-ethyl-4-ethylidenenona-2,5,7-trien-2-yl]-3,3,9,11-tetramethyl-2-[(4Z)-2-methylhexa-2,4-dien-3-yl]-6-methylidene-1-azacycloundec-11-ene?
The IUPAC name of (5E)-5-[(Z)-but-2-enylidene]-2-[(2E,4E,5E,7Z)-5-ethyl-4-ethylidenenona-2,5,7-trien-2-yl]-3,3,9,11-tetramethyl-2-[(4Z)-2-methylhexa-2,4-dien-3-yl]-6-methylidene-1-azacycloundec-11-ene (CID 129147641) is (5E)-5-[(Z)-but-2-enylidene]-2-[(2E,4E,5E,7Z)-5-ethyl-4-ethylidenenona-2,5,7-trien-2-yl]-3,3,9,11-tetramethyl-2-[(4Z)-2-methylhexa-2,4-dien-3-yl]-6-methylidene-1-azacycloundec-11-ene.
What is the SMILES notation for (5E)-5-[(Z)-but-2-enylidene]-2-[(2E,4E,5E,7Z)-5-ethyl-4-ethylidenenona-2,5,7-trien-2-yl]-3,3,9,11-tetramethyl-2-[(4Z)-2-methylhexa-2,4-dien-3-yl]-6-methylidene-1-azacycloundec-11-ene?
The canonical SMILES for (5E)-5-[(Z)-but-2-enylidene]-2-[(2E,4E,5E,7Z)-5-ethyl-4-ethylidenenona-2,5,7-trien-2-yl]-3,3,9,11-tetramethyl-2-[(4Z)-2-methylhexa-2,4-dien-3-yl]-6-methylidene-1-azacycloundec-11-ene is C=C1CCC(C)C/C(C)=N\C(C(/C=C\C)=C(C)C)(/C(C)=C/C(=C\C)/C(=C/C=C\C)CC)C(C)(C)C/C1=C\C=C/C.
What is the InChIKey of (5E)-5-[(Z)-but-2-enylidene]-2-[(2E,4E,5E,7Z)-5-ethyl-4-ethylidenenona-2,5,7-trien-2-yl]-3,3,9,11-tetramethyl-2-[(4Z)-2-methylhexa-2,4-dien-3-yl]-6-methylidene-1-azacycloundec-11-ene?
The InChIKey is XWKVMLVLQKFEAR-YNQHAQROSA-N. The full InChI is InChI=1S/C39H59N/c1-14-19-22-34(17-4)35(18-5)27-32(10)39(37(21-16-3)29(6)7)38(12,13)28-36(23-20-15-2)31(9)25-24-30(8)26-33(11)40-39/h14-16,18-23,27,30H,9,17,24-26,28H2,1-8,10-13H3/b19-14-,20-15-,21-16-,32-27+,34-22+,35-18+,36-23+,40-33-.
What are the key properties of (5E)-5-[(Z)-but-2-enylidene]-2-[(2E,4E,5E,7Z)-5-ethyl-4-ethylidenenona-2,5,7-trien-2-yl]-3,3,9,11-tetramethyl-2-[(4Z)-2-methylhexa-2,4-dien-3-yl]-6-methylidene-1-azacycloundec-11-ene?
(5E)-5-[(Z)-but-2-enylidene]-2-[(2E,4E,5E,7Z)-5-ethyl-4-ethylidenenona-2,5,7-trien-2-yl]-3,3,9,11-tetramethyl-2-[(4Z)-2-methylhexa-2,4-dien-3-yl]-6-methylidene-1-azacycloundec-11-ene has a molecular weight of 541.91 g/mol, XLogP of 12.20, 8 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (5E)-5-[(Z)-but-2-enylidene]-2-[(2E,4E,5E,7Z)-5-ethyl-4-ethylidenenona-2,5,7-trien-2-yl]-3,3,9,11-tetramethyl-2-[(4Z)-2-methylhexa-2,4-dien-3-yl]-6-methylidene-1-azacycloundec-11-ene is sourced from PubChem (CID 129147641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).