N'-[(E)-1-(4,4a,5,6-tetrahydronaphthalen-1-yl)-3-[4-[4-[[4-cyclohexa-2,4-dien-1-yl-2-[(3E)-4-[(1S)-cyclohexa-2,4-dien-1-yl]hepta-1,3-dien-2-yl]cyclohexa-1,3-dien-1-yl]amino]cyclohexa-1,3-dien-1-yl]cyclohexa-1,3-dien-1-yl]prop-2-enyl]cyclohexa-2,4-diene-1-carboximidamide

C57H65N3 — CID 89377875

IUPACN'-[(E)-1-(4,4a,5,6-tetrahydronaphthalen-1-yl)-3-[4-[4-[[4-cyclohexa-2,4-dien-1-yl-2-[(3E)-4-[(1S)-cyclohexa-2,4-dien-1-yl]hepta-1,3-dien-2-yl]cyclohexa-1,3-dien-1-yl]amino]cyclohexa-1,3-dien-1-yl]cyclohexa-1,3-dien-1-yl]prop-2-enyl]cyclohexa-2,4-diene-1-carboximidamide
SMILESCCC/C(=C\C(=C)C1=C(CCC(=C1)C2CC=CC=C2)NC3=CC=C(CC3)C4=CC=C(CC4)/C=C/C(C5=C6C=CCCC6CC=C5)N=C(C7CC=CC=C7)N)/[C@H]8CC=CC=C8
InChIInChI=1S/C57H65N3/c1-3-16-49(43-17-7-4-8-18-43)39-41(2)54-40-50(44-19-9-5-10-20-44)34-38-56(54)59-51-35-32-46(33-36-51)45-30-27-42(28-31-45)29-37-55(60-57(58)48-22-11-6-12-23-48)53-26-15-24-47-21-13-14-25-52(47)53/h4-12,14-15,17,19,22,25-27,29-30,32,35,37,39-40,43-44,47-48,55,59H,2-3,13,16,18,20-21,23-24,28,31,33-34,36,38H2,1H3,(H2,58,60)/b37-29+,49-39+/t43-,44?,47?,48?,55?/m1/s1
InChIKeyDHNGVHAWNOSOPW-JFZICABYSA-N
MW792.10 g/mol
LogP13.20
Rot. Bonds14

About N'-[(E)-1-(4,4a,5,6-tetrahydronaphthalen-1-yl)-3-[4-[4-[[4-cyclohexa-2,4-dien-1-yl-2-[(3E)-4-[(1S)-cyclohexa-2,4-dien-1-yl]hepta-1,3-dien-2-yl]cyclohexa-1,3-dien-1-yl]amino]cyclohexa-1,3-dien-1-yl]cyclohexa-1,3-dien-1-yl]prop-2-enyl]cyclohexa-2,4-diene-1-carboximidamide

N'-[(E)-1-(4,4a,5,6-tetrahydronaphthalen-1-yl)-3-[4-[4-[[4-cyclohexa-2,4-dien-1-yl-2-[(3E)-4-[(1S)-cyclohexa-2,4-dien-1-yl]hepta-1,3-dien-2-yl]cyclohexa-1,3-dien-1-yl]amino]cyclohexa-1,3-dien-1-yl]cyclohexa-1,3-dien-1-yl]prop-2-enyl]cyclohexa-2,4-diene-1-carboximidamide (PubChem CID 89377875) has the molecular formula C57H65N3 and a molecular weight of 792.10 g/mol. Its IUPAC name is N'-[(E)-1-(4,4a,5,6-tetrahydronaphthalen-1-yl)-3-[4-[4-[[4-cyclohexa-2,4-dien-1-yl-2-[(3E)-4-[(1S)-cyclohexa-2,4-dien-1-yl]hepta-1,3-dien-2-yl]cyclohexa-1,3-dien-1-yl]amino]cyclohexa-1,3-dien-1-yl]cyclohexa-1,3-dien-1-yl]prop-2-enyl]cyclohexa-2,4-diene-1-carboximidamide.

Molecular Properties

Compound NameN'-[(E)-1-(4,4a,5,6-tetrahydronaphthalen-1-yl)-3-[4-[4-[[4-cyclohexa-2,4-dien-1-yl-2-[(3E)-4-[(1S)-cyclohexa-2,4-dien-1-yl]hepta-1,3-dien-2-yl]cyclohexa-1,3-dien-1-yl]amino]cyclohexa-1,3-dien-1-yl]cyclohexa-1,3-dien-1-yl]prop-2-enyl]cyclohexa-2,4-diene-1-carboximidamide
PubChem CID89377875
Molecular FormulaC57H65N3
Molecular Weight792.10 g/mol
Exact Mass791.52
IUPAC NameN'-[(E)-1-(4,4a,5,6-tetrahydronaphthalen-1-yl)-3-[4-[4-[[4-cyclohexa-2,4-dien-1-yl-2-[(3E)-4-[(1S)-cyclohexa-2,4-dien-1-yl]hepta-1,3-dien-2-yl]cyclohexa-1,3-dien-1-yl]amino]cyclohexa-1,3-dien-1-yl]cyclohexa-1,3-dien-1-yl]prop-2-enyl]cyclohexa-2,4-diene-1-carboximidamide
SMILESCCC/C(=C\C(=C)C1=C(CCC(=C1)C2CC=CC=C2)NC3=CC=C(CC3)C4=CC=C(CC4)/C=C/C(C5=C6C=CCCC6CC=C5)N=C(C7CC=CC=C7)N)/[C@H]8CC=CC=C8
InChIInChI=1S/C57H65N3/c1-3-16-49(43-17-7-4-8-18-43)39-41(2)54-40-50(44-19-9-5-10-20-44)34-38-56(54)59-51-35-32-46(33-36-51)45-30-27-42(28-31-45)29-37-55(60-57(58)48-22-11-6-12-23-48)53-26-15-24-47-21-13-14-25-52(47)53/h4-12,14-15,17,19,22,25-27,29-30,32,35,37,39-40,43-44,47-48,55,59H,2-3,13,16,18,20-21,23-24,28,31,33-34,36,38H2,1H3,(H2,58,60)/b37-29+,49-39+/t43-,44?,47?,48?,55?/m1/s1
InChIKeyDHNGVHAWNOSOPW-JFZICABYSA-N
XLogP13.20
TPSA50.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds14
Heavy Atoms60
Complexity2240

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500792.10
LogP ≤ 513.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Analyze N'-[(E)-1-(4,4a,5,6-tetrahydronaphthalen-1-yl)-3-[4-[4-[[4-cyclohexa-2,4-dien-1-yl-2-[(3E)-4-[(1S)-cyclohexa-2,4-dien-1-yl]hepta-1,3-dien-2-yl]cyclohexa-1,3-dien-1-yl]amino]cyclohexa-1,3-dien-1-yl]cyclohexa-1,3-dien-1-yl]prop-2-enyl]cyclohexa-2,4-diene-1-carboximidamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N'-[(E)-1-(4,4a,5,6-tetrahydronaphthalen-1-yl)-3-[4-[4-[[4-cyclohexa-2,4-dien-1-yl-2-[(3E)-4-[(1S)-cyclohexa-2,4-dien-1-yl]hepta-1,3-dien-2-yl]cyclohexa-1,3-dien-1-yl]amino]cyclohexa-1,3-dien-1-yl]cyclohexa-1,3-dien-1-yl]prop-2-enyl]cyclohexa-2,4-diene-1-carboximidamide?
The IUPAC name of N'-[(E)-1-(4,4a,5,6-tetrahydronaphthalen-1-yl)-3-[4-[4-[[4-cyclohexa-2,4-dien-1-yl-2-[(3E)-4-[(1S)-cyclohexa-2,4-dien-1-yl]hepta-1,3-dien-2-yl]cyclohexa-1,3-dien-1-yl]amino]cyclohexa-1,3-dien-1-yl]cyclohexa-1,3-dien-1-yl]prop-2-enyl]cyclohexa-2,4-diene-1-carboximidamide (CID 89377875) is N'-[(E)-1-(4,4a,5,6-tetrahydronaphthalen-1-yl)-3-[4-[4-[[4-cyclohexa-2,4-dien-1-yl-2-[(3E)-4-[(1S)-cyclohexa-2,4-dien-1-yl]hepta-1,3-dien-2-yl]cyclohexa-1,3-dien-1-yl]amino]cyclohexa-1,3-dien-1-yl]cyclohexa-1,3-dien-1-yl]prop-2-enyl]cyclohexa-2,4-diene-1-carboximidamide.
What is the SMILES notation for N'-[(E)-1-(4,4a,5,6-tetrahydronaphthalen-1-yl)-3-[4-[4-[[4-cyclohexa-2,4-dien-1-yl-2-[(3E)-4-[(1S)-cyclohexa-2,4-dien-1-yl]hepta-1,3-dien-2-yl]cyclohexa-1,3-dien-1-yl]amino]cyclohexa-1,3-dien-1-yl]cyclohexa-1,3-dien-1-yl]prop-2-enyl]cyclohexa-2,4-diene-1-carboximidamide?
The canonical SMILES for N'-[(E)-1-(4,4a,5,6-tetrahydronaphthalen-1-yl)-3-[4-[4-[[4-cyclohexa-2,4-dien-1-yl-2-[(3E)-4-[(1S)-cyclohexa-2,4-dien-1-yl]hepta-1,3-dien-2-yl]cyclohexa-1,3-dien-1-yl]amino]cyclohexa-1,3-dien-1-yl]cyclohexa-1,3-dien-1-yl]prop-2-enyl]cyclohexa-2,4-diene-1-carboximidamide is CCC/C(=C\C(=C)C1=C(CCC(=C1)C2CC=CC=C2)NC3=CC=C(CC3)C4=CC=C(CC4)/C=C/C(C5=C6C=CCCC6CC=C5)N=C(C7CC=CC=C7)N)/[C@H]8CC=CC=C8.
What is the InChIKey of N'-[(E)-1-(4,4a,5,6-tetrahydronaphthalen-1-yl)-3-[4-[4-[[4-cyclohexa-2,4-dien-1-yl-2-[(3E)-4-[(1S)-cyclohexa-2,4-dien-1-yl]hepta-1,3-dien-2-yl]cyclohexa-1,3-dien-1-yl]amino]cyclohexa-1,3-dien-1-yl]cyclohexa-1,3-dien-1-yl]prop-2-enyl]cyclohexa-2,4-diene-1-carboximidamide?
The InChIKey is DHNGVHAWNOSOPW-JFZICABYSA-N. The full InChI is InChI=1S/C57H65N3/c1-3-16-49(43-17-7-4-8-18-43)39-41(2)54-40-50(44-19-9-5-10-20-44)34-38-56(54)59-51-35-32-46(33-36-51)45-30-27-42(28-31-45)29-37-55(60-57(58)48-22-11-6-12-23-48)53-26-15-24-47-21-13-14-25-52(47)53/h4-12,14-15,17,19,22,25-27,29-30,32,35,37,39-40,43-44,47-48,55,59H,2-3,13,16,18,20-21,23-24,28,31,33-34,36,38H2,1H3,(H2,58,60)/b37-29+,49-39+/t43-,44?,47?,48?,55?/m1/s1.
What are the key properties of N'-[(E)-1-(4,4a,5,6-tetrahydronaphthalen-1-yl)-3-[4-[4-[[4-cyclohexa-2,4-dien-1-yl-2-[(3E)-4-[(1S)-cyclohexa-2,4-dien-1-yl]hepta-1,3-dien-2-yl]cyclohexa-1,3-dien-1-yl]amino]cyclohexa-1,3-dien-1-yl]cyclohexa-1,3-dien-1-yl]prop-2-enyl]cyclohexa-2,4-diene-1-carboximidamide?
N'-[(E)-1-(4,4a,5,6-tetrahydronaphthalen-1-yl)-3-[4-[4-[[4-cyclohexa-2,4-dien-1-yl-2-[(3E)-4-[(1S)-cyclohexa-2,4-dien-1-yl]hepta-1,3-dien-2-yl]cyclohexa-1,3-dien-1-yl]amino]cyclohexa-1,3-dien-1-yl]cyclohexa-1,3-dien-1-yl]prop-2-enyl]cyclohexa-2,4-diene-1-carboximidamide has a molecular weight of 792.10 g/mol, XLogP of 13.20, 14 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[(E)-1-(4,4a,5,6-tetrahydronaphthalen-1-yl)-3-[4-[4-[[4-cyclohexa-2,4-dien-1-yl-2-[(3E)-4-[(1S)-cyclohexa-2,4-dien-1-yl]hepta-1,3-dien-2-yl]cyclohexa-1,3-dien-1-yl]amino]cyclohexa-1,3-dien-1-yl]cyclohexa-1,3-dien-1-yl]prop-2-enyl]cyclohexa-2,4-diene-1-carboximidamide is sourced from PubChem (CID 89377875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).