6-[(E)-2-[(3E)-2-chloro-3-[(2E)-2-(4-phenyl-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2(7),4,8-tetraen-6-ylidene)ethylidene]cyclohexen-1-yl]ethenyl]-4-phenyl-3-oxonia-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2(7),3,5,8-pentaene

C52H48ClN2O2+ — CID 142492652

IUPAC6-[(E)-2-[(3E)-2-chloro-3-[(2E)-2-(4-phenyl-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2(7),4,8-tetraen-6-ylidene)ethylidene]cyclohexen-1-yl]ethenyl]-4-phenyl-3-oxonia-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2(7),3,5,8-pentaene
SMILESClC1=C(/C=C/c2cc(-c3ccccc3)[o+]c3c4c5c(cc23)CCCN5CCC4)CCC/C1=C\C=C1/C=C(c2ccccc2)Oc2c1cc1c3c2CCCN3CCC1
InChIInChI=1S/C52H48ClN2O2/c53-48-36(22-24-38-32-46(34-12-3-1-4-13-34)56-51-42-20-10-28-54-26-8-18-40(49(42)54)30-44(38)51)16-7-17-37(48)23-25-39-33-47(35-14-5-2-6-15-35)57-52-43-21-11-29-55-27-9-19-41(50(43)55)31-45(39)52/h1-6,12-15,22-25,30-33H,7-11,16-21,26-29H2/q+1
InChIKeyXIDIIYMYKQPLLG-UHFFFAOYSA-N
MW768.42 g/mol
LogP12.91
Rot. Bonds5

About 6-[(E)-2-[(3E)-2-chloro-3-[(2E)-2-(4-phenyl-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2(7),4,8-tetraen-6-ylidene)ethylidene]cyclohexen-1-yl]ethenyl]-4-phenyl-3-oxonia-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2(7),3,5,8-pentaene

6-[(E)-2-[(3E)-2-chloro-3-[(2E)-2-(4-phenyl-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2(7),4,8-tetraen-6-ylidene)ethylidene]cyclohexen-1-yl]ethenyl]-4-phenyl-3-oxonia-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2(7),3,5,8-pentaene (PubChem CID 142492652) has the molecular formula C52H48ClN2O2+ and a molecular weight of 768.42 g/mol. Its IUPAC name is 6-[(E)-2-[(3E)-2-chloro-3-[(2E)-2-(4-phenyl-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2(7),4,8-tetraen-6-ylidene)ethylidene]cyclohexen-1-yl]ethenyl]-4-phenyl-3-oxonia-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2(7),3,5,8-pentaene.

Molecular Properties

Compound Name6-[(E)-2-[(3E)-2-chloro-3-[(2E)-2-(4-phenyl-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2(7),4,8-tetraen-6-ylidene)ethylidene]cyclohexen-1-yl]ethenyl]-4-phenyl-3-oxonia-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2(7),3,5,8-pentaene
PubChem CID142492652
Molecular FormulaC52H48ClN2O2+
Molecular Weight768.42 g/mol
Exact Mass767.34
IUPAC Name6-[(E)-2-[(3E)-2-chloro-3-[(2E)-2-(4-phenyl-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2(7),4,8-tetraen-6-ylidene)ethylidene]cyclohexen-1-yl]ethenyl]-4-phenyl-3-oxonia-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2(7),3,5,8-pentaene
SMILESClC1=C(/C=C/c2cc(-c3ccccc3)[o+]c3c4c5c(cc23)CCCN5CCC4)CCC/C1=C\C=C1/C=C(c2ccccc2)Oc2c1cc1c3c2CCCN3CCC1
InChIInChI=1S/C52H48ClN2O2/c53-48-36(22-24-38-32-46(34-12-3-1-4-13-34)56-51-42-20-10-28-54-26-8-18-40(49(42)54)30-44(38)51)16-7-17-37(48)23-25-39-33-47(35-14-5-2-6-15-35)57-52-43-21-11-29-55-27-9-19-41(50(43)55)31-45(39)52/h1-6,12-15,22-25,30-33H,7-11,16-21,26-29H2/q+1
InChIKeyXIDIIYMYKQPLLG-UHFFFAOYSA-N
XLogP12.91
TPSA27.01 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500768.42
LogP ≤ 512.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}, {'alert_name': 'charged_oxygen_or_sulfur_atoms', 'substructure': 'N/A'}

Analyze 6-[(E)-2-[(3E)-2-chloro-3-[(2E)-2-(4-phenyl-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2(7),4,8-tetraen-6-ylidene)ethylidene]cyclohexen-1-yl]ethenyl]-4-phenyl-3-oxonia-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2(7),3,5,8-pentaene with MolForge

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Related Compounds

CID 169131157
CID 169131157
(6E)-6-[(2E)-2-[2-(3,5-dimethylphenyl)-3-[(E)-2-(4-methyl-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2(7),5,8-tetraen-6-yl)ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-4-methyl-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2(7),4,8-tetraene
CID 169131090
4-tert-butyl-6-[(E)-2-[(3E)-3-[(2E)-2-(4-tert-butyl-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2(7),4,8-tetraen-6-ylidene)ethylidene]-2-(3,5-ditert-butylphenyl)cyclohexen-1-yl]ethenyl]-3-oxa-13-azoniatetracyclo[7.7.1.02,7.013,17]heptadeca-1,4,6,8,13(17)-pentaene
CID 169131109
(4E)-4-[(2E)-2-(2-chloro-3-methylcyclohex-2-en-1-ylidene)ethylidene]-7-methoxy-2-phenylchromene
CID 166857377
4-[(E)-2-[(3Z)-2-chloro-3-[(2E)-2-(2-phenylthiochromen-4-ylidene)ethylidene]cyclohexen-1-yl]ethenyl]-2-phenylthiochromenylium
CID 6852488
methanesulfonate;methanesulfonyl chloride;16-phenyl-3-oxa-23-aza-9-azoniaheptacyclo[17.7.1.15,9.02,17.04,15.023,27.013,28]octacosa-1(27),2(17),4,9(28),13,15,18-heptaene
CID 161044350
6-[3,3-dimethyl-2-[3-[4-(2-methylpropyl)-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2(7),4,8-tetraen-6-ylidene]prop-1-enyl]indol-1-ium-1-yl]hexanoic acid
CID 173205849
16-phenyl-3-selena-23-aza-9-azoniaheptacyclo[17.7.1.15,9.02,17.04,15.023,27.013,28]octacosa-1(27),2(17),4,9(28),13,15,18-heptaene
CID 122209015
CID 123163434
CID 123163434
4-[(Z)-2-[(3E)-2-chloro-3-[2-(3,5-diphenylcyclohexa-2,5-dien-1-ylidene)ethylidene]cyclohexen-1-yl]ethenyl]-2,6-diphenylpyridine
CID 160798082
6-tert-butyl-8-[(E)-[3-[(E)-(6-tert-butyl-2,4-diphenyl-6,7-dihydro-5H-chromen-1-ium-8-ylidene)methyl]-2-chlorocyclohex-2-en-1-ylidene]methyl]-2,4-diphenyl-6,7-dihydro-5H-chromene
CID 14876349
4-[2-[2-chloro-3-[2-(2-phenyl-2H-thiochromen-4-yl)ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-2-phenylthiochromene
CID 53440157

Frequently Asked Questions

What is the IUPAC name of 6-[(E)-2-[(3E)-2-chloro-3-[(2E)-2-(4-phenyl-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2(7),4,8-tetraen-6-ylidene)ethylidene]cyclohexen-1-yl]ethenyl]-4-phenyl-3-oxonia-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2(7),3,5,8-pentaene?
The IUPAC name of 6-[(E)-2-[(3E)-2-chloro-3-[(2E)-2-(4-phenyl-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2(7),4,8-tetraen-6-ylidene)ethylidene]cyclohexen-1-yl]ethenyl]-4-phenyl-3-oxonia-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2(7),3,5,8-pentaene (CID 142492652) is 6-[(E)-2-[(3E)-2-chloro-3-[(2E)-2-(4-phenyl-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2(7),4,8-tetraen-6-ylidene)ethylidene]cyclohexen-1-yl]ethenyl]-4-phenyl-3-oxonia-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2(7),3,5,8-pentaene.
What is the SMILES notation for 6-[(E)-2-[(3E)-2-chloro-3-[(2E)-2-(4-phenyl-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2(7),4,8-tetraen-6-ylidene)ethylidene]cyclohexen-1-yl]ethenyl]-4-phenyl-3-oxonia-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2(7),3,5,8-pentaene?
The canonical SMILES for 6-[(E)-2-[(3E)-2-chloro-3-[(2E)-2-(4-phenyl-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2(7),4,8-tetraen-6-ylidene)ethylidene]cyclohexen-1-yl]ethenyl]-4-phenyl-3-oxonia-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2(7),3,5,8-pentaene is ClC1=C(/C=C/c2cc(-c3ccccc3)[o+]c3c4c5c(cc23)CCCN5CCC4)CCC/C1=C\C=C1/C=C(c2ccccc2)Oc2c1cc1c3c2CCCN3CCC1.
What is the InChIKey of 6-[(E)-2-[(3E)-2-chloro-3-[(2E)-2-(4-phenyl-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2(7),4,8-tetraen-6-ylidene)ethylidene]cyclohexen-1-yl]ethenyl]-4-phenyl-3-oxonia-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2(7),3,5,8-pentaene?
The InChIKey is XIDIIYMYKQPLLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C52H48ClN2O2/c53-48-36(22-24-38-32-46(34-12-3-1-4-13-34)56-51-42-20-10-28-54-26-8-18-40(49(42)54)30-44(38)51)16-7-17-37(48)23-25-39-33-47(35-14-5-2-6-15-35)57-52-43-21-11-29-55-27-9-19-41(50(43)55)31-45(39)52/h1-6,12-15,22-25,30-33H,7-11,16-21,26-29H2/q+1.
What are the key properties of 6-[(E)-2-[(3E)-2-chloro-3-[(2E)-2-(4-phenyl-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2(7),4,8-tetraen-6-ylidene)ethylidene]cyclohexen-1-yl]ethenyl]-4-phenyl-3-oxonia-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2(7),3,5,8-pentaene?
6-[(E)-2-[(3E)-2-chloro-3-[(2E)-2-(4-phenyl-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2(7),4,8-tetraen-6-ylidene)ethylidene]cyclohexen-1-yl]ethenyl]-4-phenyl-3-oxonia-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2(7),3,5,8-pentaene has a molecular weight of 768.42 g/mol, XLogP of 12.91, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(E)-2-[(3E)-2-chloro-3-[(2E)-2-(4-phenyl-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2(7),4,8-tetraen-6-ylidene)ethylidene]cyclohexen-1-yl]ethenyl]-4-phenyl-3-oxonia-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2(7),3,5,8-pentaene is sourced from PubChem (CID 142492652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).