N-[(3E,5Z)-3-ethenylhepta-1,3,5-trien-2-yl]-1-[1-[1-[3-(17-pentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8,10,12,15(20),16,18,21-undecaenyl)phenyl]ethylidene]-1λ5-phosphol-1-yl]ethanimine

C45H38NP — CID 145340351

IUPACN-[(3E,5Z)-3-ethenylhepta-1,3,5-trien-2-yl]-1-[1-[1-[3-(17-pentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8,10,12,15(20),16,18,21-undecaenyl)phenyl]ethylidene]-1λ5-phosphol-1-yl]ethanimine
SMILESC=C/C(=C\C=C/C)C(=C)/N=C(\C)P1(=C(C)c2cccc(-c3ccc4ccc5c6ccccc6c6ccccc6c5c4c3)c2)C=CC=C1
InChIInChI=1S/C45H38NP/c1-6-8-16-34(7-2)31(3)46-33(5)47(27-13-14-28-47)32(4)36-17-15-18-37(29-36)38-24-23-35-25-26-43-41-21-10-9-19-39(41)40-20-11-12-22-42(40)45(43)44(35)30-38/h6-30H,2-3H2,1,4-5H3/b8-6-,34-16+,46-33+
InChIKeyLPKUGGNHTJRABB-IQKMWFAZSA-N
MW623.78 g/mol
LogP13.19
Rot. Bonds7

About N-[(3E,5Z)-3-ethenylhepta-1,3,5-trien-2-yl]-1-[1-[1-[3-(17-pentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8,10,12,15(20),16,18,21-undecaenyl)phenyl]ethylidene]-1λ5-phosphol-1-yl]ethanimine

N-[(3E,5Z)-3-ethenylhepta-1,3,5-trien-2-yl]-1-[1-[1-[3-(17-pentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8,10,12,15(20),16,18,21-undecaenyl)phenyl]ethylidene]-1λ5-phosphol-1-yl]ethanimine (PubChem CID 145340351) has the molecular formula C45H38NP and a molecular weight of 623.78 g/mol. Its IUPAC name is N-[(3E,5Z)-3-ethenylhepta-1,3,5-trien-2-yl]-1-[1-[1-[3-(17-pentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8,10,12,15(20),16,18,21-undecaenyl)phenyl]ethylidene]-1λ5-phosphol-1-yl]ethanimine.

Molecular Properties

Compound NameN-[(3E,5Z)-3-ethenylhepta-1,3,5-trien-2-yl]-1-[1-[1-[3-(17-pentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8,10,12,15(20),16,18,21-undecaenyl)phenyl]ethylidene]-1λ5-phosphol-1-yl]ethanimine
PubChem CID145340351
Molecular FormulaC45H38NP
Molecular Weight623.78 g/mol
Exact Mass623.27
IUPAC NameN-[(3E,5Z)-3-ethenylhepta-1,3,5-trien-2-yl]-1-[1-[1-[3-(17-pentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8,10,12,15(20),16,18,21-undecaenyl)phenyl]ethylidene]-1λ5-phosphol-1-yl]ethanimine
SMILESC=C/C(=C\C=C/C)C(=C)/N=C(\C)P1(=C(C)c2cccc(-c3ccc4ccc5c6ccccc6c6ccccc6c5c4c3)c2)C=CC=C1
InChIInChI=1S/C45H38NP/c1-6-8-16-34(7-2)31(3)46-33(5)47(27-13-14-28-47)32(4)36-17-15-18-37(29-36)38-24-23-35-25-26-43-41-21-10-9-19-39(41)40-20-11-12-22-42(40)45(43)44(35)30-38/h6-30H,2-3H2,1,4-5H3/b8-6-,34-16+,46-33+
InChIKeyLPKUGGNHTJRABB-IQKMWFAZSA-N
XLogP13.19
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds7
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500623.78
LogP ≤ 513.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Analyze N-[(3E,5Z)-3-ethenylhepta-1,3,5-trien-2-yl]-1-[1-[1-[3-(17-pentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8,10,12,15(20),16,18,21-undecaenyl)phenyl]ethylidene]-1λ5-phosphol-1-yl]ethanimine with MolForge

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Related Compounds

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(2E,4Z)-2-ethenyl-N-methyl-1-phenylhexa-2,4-dien-1-imine
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CID 167266008
5,10-diphenylpentacyclo[12.8.0.02,7.08,13.015,20]docosa-1,3,5,7,9,11,13,15,17,19,21-undecaene
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N'-[(3E,5Z)-3-ethenylhepta-1,3,5-trien-2-yl]-N-(1-phenylethylidene)-6-propan-2-yl-9H-fluorene-1-carboximidamide
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[(6E,8Z)-6-ethenyl-4-propyldeca-4,6,8-trien-5-yl]benzene
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N-benzyl-1-phenylethenamine;5-[3-(3-ethylphenyl)phenyl]pentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2(7),3,5,8,10,12,15,17,19,21-undecaene
CID 145340334

Frequently Asked Questions

What is the IUPAC name of N-[(3E,5Z)-3-ethenylhepta-1,3,5-trien-2-yl]-1-[1-[1-[3-(17-pentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8,10,12,15(20),16,18,21-undecaenyl)phenyl]ethylidene]-1λ5-phosphol-1-yl]ethanimine?
The IUPAC name of N-[(3E,5Z)-3-ethenylhepta-1,3,5-trien-2-yl]-1-[1-[1-[3-(17-pentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8,10,12,15(20),16,18,21-undecaenyl)phenyl]ethylidene]-1λ5-phosphol-1-yl]ethanimine (CID 145340351) is N-[(3E,5Z)-3-ethenylhepta-1,3,5-trien-2-yl]-1-[1-[1-[3-(17-pentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8,10,12,15(20),16,18,21-undecaenyl)phenyl]ethylidene]-1λ5-phosphol-1-yl]ethanimine.
What is the SMILES notation for N-[(3E,5Z)-3-ethenylhepta-1,3,5-trien-2-yl]-1-[1-[1-[3-(17-pentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8,10,12,15(20),16,18,21-undecaenyl)phenyl]ethylidene]-1λ5-phosphol-1-yl]ethanimine?
The canonical SMILES for N-[(3E,5Z)-3-ethenylhepta-1,3,5-trien-2-yl]-1-[1-[1-[3-(17-pentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8,10,12,15(20),16,18,21-undecaenyl)phenyl]ethylidene]-1λ5-phosphol-1-yl]ethanimine is C=C/C(=C\C=C/C)C(=C)/N=C(\C)P1(=C(C)c2cccc(-c3ccc4ccc5c6ccccc6c6ccccc6c5c4c3)c2)C=CC=C1.
What is the InChIKey of N-[(3E,5Z)-3-ethenylhepta-1,3,5-trien-2-yl]-1-[1-[1-[3-(17-pentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8,10,12,15(20),16,18,21-undecaenyl)phenyl]ethylidene]-1λ5-phosphol-1-yl]ethanimine?
The InChIKey is LPKUGGNHTJRABB-IQKMWFAZSA-N. The full InChI is InChI=1S/C45H38NP/c1-6-8-16-34(7-2)31(3)46-33(5)47(27-13-14-28-47)32(4)36-17-15-18-37(29-36)38-24-23-35-25-26-43-41-21-10-9-19-39(41)40-20-11-12-22-42(40)45(43)44(35)30-38/h6-30H,2-3H2,1,4-5H3/b8-6-,34-16+,46-33+.
What are the key properties of N-[(3E,5Z)-3-ethenylhepta-1,3,5-trien-2-yl]-1-[1-[1-[3-(17-pentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8,10,12,15(20),16,18,21-undecaenyl)phenyl]ethylidene]-1λ5-phosphol-1-yl]ethanimine?
N-[(3E,5Z)-3-ethenylhepta-1,3,5-trien-2-yl]-1-[1-[1-[3-(17-pentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8,10,12,15(20),16,18,21-undecaenyl)phenyl]ethylidene]-1λ5-phosphol-1-yl]ethanimine has a molecular weight of 623.78 g/mol, XLogP of 13.19, 7 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3E,5Z)-3-ethenylhepta-1,3,5-trien-2-yl]-1-[1-[1-[3-(17-pentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8,10,12,15(20),16,18,21-undecaenyl)phenyl]ethylidene]-1λ5-phosphol-1-yl]ethanimine is sourced from PubChem (CID 145340351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).