(6Z)-6-[(2E)-2-[[(2S)-2-[3-[14-[(3Z,5E)-6-(cyclohexen-1-yl)hexa-3,5-dien-2-yl]-3,15-diazatricyclo[9.4.0.02,7]pentadeca-1(11),3,5,9-tetraen-4-yl]cyclohexa-1,5-dien-1-yl]-1,2,3,6-tetrahydropyridin-6-yl]methylidene]cyclohexylidene]-2-methyl-3-[(Z)-prop-1-enyl]cyclohex-2-en-1-imine

C53H66N4 — CID 174354428

IUPAC(6Z)-6-[(2E)-2-[[(2S)-2-[3-[14-[(3Z,5E)-6-(cyclohexen-1-yl)hexa-3,5-dien-2-yl]-3,15-diazatricyclo[9.4.0.02,7]pentadeca-1(11),3,5,9-tetraen-4-yl]cyclohexa-1,5-dien-1-yl]-1,2,3,6-tetrahydropyridin-6-yl]methylidene]cyclohexylidene]-2-methyl-3-[(Z)-prop-1-enyl]cyclohex-2-en-1-imine
SMILES[H]/N=C1\C(C)=C(/C=C\C)CC\C1=C1/CCCC/C1=C\C1C=CC[C@@H](C2=CC(C3=NC4C5=C(C=CCC4C=C3)CCC(C(C)/C=C\C=C\C3=CCCCC3)N5)CC=C2)N1
InChIInChI=1S/C53H66N4/c1-4-15-39-28-31-47(51(54)37(39)3)46-26-11-10-20-42(46)35-45-25-14-27-49(55-45)43-23-13-24-44(34-43)50-33-30-41-22-12-21-40-29-32-48(56-52(40)53(41)57-50)36(2)16-8-9-19-38-17-6-5-7-18-38/h4,8-9,12-17,19,21,23,25,30,33-36,41,44-45,48-49,53-56H,5-7,10-11,18,20,22,24,26-29,31-32H2,1-3H3/b15-4-,16-8-,19-9+,42-35+,47-46-,54-51+/t36?,41?,44?,45?,48?,49-,53?/m0/s1
InChIKeyLUCUHGKRJQWTKD-LOWPHPPHSA-N
MW759.14 g/mol
LogP12.49
Rot. Bonds8

About (6Z)-6-[(2E)-2-[[(2S)-2-[3-[14-[(3Z,5E)-6-(cyclohexen-1-yl)hexa-3,5-dien-2-yl]-3,15-diazatricyclo[9.4.0.02,7]pentadeca-1(11),3,5,9-tetraen-4-yl]cyclohexa-1,5-dien-1-yl]-1,2,3,6-tetrahydropyridin-6-yl]methylidene]cyclohexylidene]-2-methyl-3-[(Z)-prop-1-enyl]cyclohex-2-en-1-imine

(6Z)-6-[(2E)-2-[[(2S)-2-[3-[14-[(3Z,5E)-6-(cyclohexen-1-yl)hexa-3,5-dien-2-yl]-3,15-diazatricyclo[9.4.0.02,7]pentadeca-1(11),3,5,9-tetraen-4-yl]cyclohexa-1,5-dien-1-yl]-1,2,3,6-tetrahydropyridin-6-yl]methylidene]cyclohexylidene]-2-methyl-3-[(Z)-prop-1-enyl]cyclohex-2-en-1-imine (PubChem CID 174354428) has the molecular formula C53H66N4 and a molecular weight of 759.14 g/mol. Its IUPAC name is (6Z)-6-[(2E)-2-[[(2S)-2-[3-[14-[(3Z,5E)-6-(cyclohexen-1-yl)hexa-3,5-dien-2-yl]-3,15-diazatricyclo[9.4.0.02,7]pentadeca-1(11),3,5,9-tetraen-4-yl]cyclohexa-1,5-dien-1-yl]-1,2,3,6-tetrahydropyridin-6-yl]methylidene]cyclohexylidene]-2-methyl-3-[(Z)-prop-1-enyl]cyclohex-2-en-1-imine.

Molecular Properties

Compound Name(6Z)-6-[(2E)-2-[[(2S)-2-[3-[14-[(3Z,5E)-6-(cyclohexen-1-yl)hexa-3,5-dien-2-yl]-3,15-diazatricyclo[9.4.0.02,7]pentadeca-1(11),3,5,9-tetraen-4-yl]cyclohexa-1,5-dien-1-yl]-1,2,3,6-tetrahydropyridin-6-yl]methylidene]cyclohexylidene]-2-methyl-3-[(Z)-prop-1-enyl]cyclohex-2-en-1-imine
PubChem CID174354428
Molecular FormulaC53H66N4
Molecular Weight759.14 g/mol
Exact Mass758.53
IUPAC Name(6Z)-6-[(2E)-2-[[(2S)-2-[3-[14-[(3Z,5E)-6-(cyclohexen-1-yl)hexa-3,5-dien-2-yl]-3,15-diazatricyclo[9.4.0.02,7]pentadeca-1(11),3,5,9-tetraen-4-yl]cyclohexa-1,5-dien-1-yl]-1,2,3,6-tetrahydropyridin-6-yl]methylidene]cyclohexylidene]-2-methyl-3-[(Z)-prop-1-enyl]cyclohex-2-en-1-imine
SMILES[H]/N=C1\C(C)=C(/C=C\C)CC\C1=C1/CCCC/C1=C\C1C=CC[C@@H](C2=CC(C3=NC4C5=C(C=CCC4C=C3)CCC(C(C)/C=C\C=C\C3=CCCCC3)N5)CC=C2)N1
InChIInChI=1S/C53H66N4/c1-4-15-39-28-31-47(51(54)37(39)3)46-26-11-10-20-42(46)35-45-25-14-27-49(55-45)43-23-13-24-44(34-43)50-33-30-41-22-12-21-40-29-32-48(56-52(40)53(41)57-50)36(2)16-8-9-19-38-17-6-5-7-18-38/h4,8-9,12-17,19,21,23,25,30,33-36,41,44-45,48-49,53-56H,5-7,10-11,18,20,22,24,26-29,31-32H2,1-3H3/b15-4-,16-8-,19-9+,42-35+,47-46-,54-51+/t36?,41?,44?,45?,48?,49-,53?/m0/s1
InChIKeyLUCUHGKRJQWTKD-LOWPHPPHSA-N
XLogP12.49
TPSA60.27 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500759.14
LogP ≤ 512.49
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (6Z)-6-[(2E)-2-[[(2S)-2-[3-[14-[(3Z,5E)-6-(cyclohexen-1-yl)hexa-3,5-dien-2-yl]-3,15-diazatricyclo[9.4.0.02,7]pentadeca-1(11),3,5,9-tetraen-4-yl]cyclohexa-1,5-dien-1-yl]-1,2,3,6-tetrahydropyridin-6-yl]methylidene]cyclohexylidene]-2-methyl-3-[(Z)-prop-1-enyl]cyclohex-2-en-1-imine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

CID 71168163
CID 71168163
CID 67951720
CID 67951720
CID 70955557
CID 70955557
CID 71171068
CID 71171068
CID 71188856
CID 71188856
CID 88530133
CID 88530133
CID 88581017
CID 88581017
CID 88933653
CID 88933653
CID 88987472
CID 88987472
CID 88987486
CID 88987486
CID 89643388
CID 89643388
CID 90231033
CID 90231033

Frequently Asked Questions

What is the IUPAC name of (6Z)-6-[(2E)-2-[[(2S)-2-[3-[14-[(3Z,5E)-6-(cyclohexen-1-yl)hexa-3,5-dien-2-yl]-3,15-diazatricyclo[9.4.0.02,7]pentadeca-1(11),3,5,9-tetraen-4-yl]cyclohexa-1,5-dien-1-yl]-1,2,3,6-tetrahydropyridin-6-yl]methylidene]cyclohexylidene]-2-methyl-3-[(Z)-prop-1-enyl]cyclohex-2-en-1-imine?
The IUPAC name of (6Z)-6-[(2E)-2-[[(2S)-2-[3-[14-[(3Z,5E)-6-(cyclohexen-1-yl)hexa-3,5-dien-2-yl]-3,15-diazatricyclo[9.4.0.02,7]pentadeca-1(11),3,5,9-tetraen-4-yl]cyclohexa-1,5-dien-1-yl]-1,2,3,6-tetrahydropyridin-6-yl]methylidene]cyclohexylidene]-2-methyl-3-[(Z)-prop-1-enyl]cyclohex-2-en-1-imine (CID 174354428) is (6Z)-6-[(2E)-2-[[(2S)-2-[3-[14-[(3Z,5E)-6-(cyclohexen-1-yl)hexa-3,5-dien-2-yl]-3,15-diazatricyclo[9.4.0.02,7]pentadeca-1(11),3,5,9-tetraen-4-yl]cyclohexa-1,5-dien-1-yl]-1,2,3,6-tetrahydropyridin-6-yl]methylidene]cyclohexylidene]-2-methyl-3-[(Z)-prop-1-enyl]cyclohex-2-en-1-imine.
What is the SMILES notation for (6Z)-6-[(2E)-2-[[(2S)-2-[3-[14-[(3Z,5E)-6-(cyclohexen-1-yl)hexa-3,5-dien-2-yl]-3,15-diazatricyclo[9.4.0.02,7]pentadeca-1(11),3,5,9-tetraen-4-yl]cyclohexa-1,5-dien-1-yl]-1,2,3,6-tetrahydropyridin-6-yl]methylidene]cyclohexylidene]-2-methyl-3-[(Z)-prop-1-enyl]cyclohex-2-en-1-imine?
The canonical SMILES for (6Z)-6-[(2E)-2-[[(2S)-2-[3-[14-[(3Z,5E)-6-(cyclohexen-1-yl)hexa-3,5-dien-2-yl]-3,15-diazatricyclo[9.4.0.02,7]pentadeca-1(11),3,5,9-tetraen-4-yl]cyclohexa-1,5-dien-1-yl]-1,2,3,6-tetrahydropyridin-6-yl]methylidene]cyclohexylidene]-2-methyl-3-[(Z)-prop-1-enyl]cyclohex-2-en-1-imine is [H]/N=C1\C(C)=C(/C=C\C)CC\C1=C1/CCCC/C1=C\C1C=CC[C@@H](C2=CC(C3=NC4C5=C(C=CCC4C=C3)CCC(C(C)/C=C\C=C\C3=CCCCC3)N5)CC=C2)N1.
What is the InChIKey of (6Z)-6-[(2E)-2-[[(2S)-2-[3-[14-[(3Z,5E)-6-(cyclohexen-1-yl)hexa-3,5-dien-2-yl]-3,15-diazatricyclo[9.4.0.02,7]pentadeca-1(11),3,5,9-tetraen-4-yl]cyclohexa-1,5-dien-1-yl]-1,2,3,6-tetrahydropyridin-6-yl]methylidene]cyclohexylidene]-2-methyl-3-[(Z)-prop-1-enyl]cyclohex-2-en-1-imine?
The InChIKey is LUCUHGKRJQWTKD-LOWPHPPHSA-N. The full InChI is InChI=1S/C53H66N4/c1-4-15-39-28-31-47(51(54)37(39)3)46-26-11-10-20-42(46)35-45-25-14-27-49(55-45)43-23-13-24-44(34-43)50-33-30-41-22-12-21-40-29-32-48(56-52(40)53(41)57-50)36(2)16-8-9-19-38-17-6-5-7-18-38/h4,8-9,12-17,19,21,23,25,30,33-36,41,44-45,48-49,53-56H,5-7,10-11,18,20,22,24,26-29,31-32H2,1-3H3/b15-4-,16-8-,19-9+,42-35+,47-46-,54-51+/t36?,41?,44?,45?,48?,49-,53?/m0/s1.
What are the key properties of (6Z)-6-[(2E)-2-[[(2S)-2-[3-[14-[(3Z,5E)-6-(cyclohexen-1-yl)hexa-3,5-dien-2-yl]-3,15-diazatricyclo[9.4.0.02,7]pentadeca-1(11),3,5,9-tetraen-4-yl]cyclohexa-1,5-dien-1-yl]-1,2,3,6-tetrahydropyridin-6-yl]methylidene]cyclohexylidene]-2-methyl-3-[(Z)-prop-1-enyl]cyclohex-2-en-1-imine?
(6Z)-6-[(2E)-2-[[(2S)-2-[3-[14-[(3Z,5E)-6-(cyclohexen-1-yl)hexa-3,5-dien-2-yl]-3,15-diazatricyclo[9.4.0.02,7]pentadeca-1(11),3,5,9-tetraen-4-yl]cyclohexa-1,5-dien-1-yl]-1,2,3,6-tetrahydropyridin-6-yl]methylidene]cyclohexylidene]-2-methyl-3-[(Z)-prop-1-enyl]cyclohex-2-en-1-imine has a molecular weight of 759.14 g/mol, XLogP of 12.49, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (6Z)-6-[(2E)-2-[[(2S)-2-[3-[14-[(3Z,5E)-6-(cyclohexen-1-yl)hexa-3,5-dien-2-yl]-3,15-diazatricyclo[9.4.0.02,7]pentadeca-1(11),3,5,9-tetraen-4-yl]cyclohexa-1,5-dien-1-yl]-1,2,3,6-tetrahydropyridin-6-yl]methylidene]cyclohexylidene]-2-methyl-3-[(Z)-prop-1-enyl]cyclohex-2-en-1-imine is sourced from PubChem (CID 174354428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).