(6E,9Z)-N-(2-cyclohepta-1,3,6-trien-1-ylphenyl)-5-dibenzofuran-3-yl-8-methylidene-N-[(1Z,3Z,4Z,6Z)-3-prop-2-enylideneocta-1,4,6-trienyl]-11,12-dihydrocyclonona[b]indol-7-amine;ethane

C54H50N2O — CID 145362199

IUPAC(6E,9Z)-N-(2-cyclohepta-1,3,6-trien-1-ylphenyl)-5-dibenzofuran-3-yl-8-methylidene-N-[(1Z,3Z,4Z,6Z)-3-prop-2-enylideneocta-1,4,6-trienyl]-11,12-dihydrocyclonona[b]indol-7-amine;ethane
SMILESC=C/C=C(/C=C\C=C/C)\C=C/N(/C1=C/c2c(c3ccccc3n2-c2ccc3c(c2)oc2ccccc23)CC/C=C\C1=C)c1ccccc1C1=CC=CCC=C1.CC
InChIInChI=1S/C52H44N2O.C2H6/c1-4-6-9-22-39(20-5-2)34-35-53(47-29-17-14-25-42(47)40-23-10-7-8-11-24-40)49-37-50-44(27-13-12-21-38(49)3)43-26-15-18-30-48(43)54(50)41-32-33-46-45-28-16-19-31-51(45)55-52(46)36-41;1-2/h4-7,9-12,14-26,28-37H,2-3,8,13,27H2,1H3;1-2H3/b6-4-,21-12-,22-9-,35-34-,39-20-,49-37+;
InChIKeyUKAYPWUMXZYZKV-DEXJGROSSA-N
MW743.01 g/mol
LogP15.12
Rot. Bonds9

About (6E,9Z)-N-(2-cyclohepta-1,3,6-trien-1-ylphenyl)-5-dibenzofuran-3-yl-8-methylidene-N-[(1Z,3Z,4Z,6Z)-3-prop-2-enylideneocta-1,4,6-trienyl]-11,12-dihydrocyclonona[b]indol-7-amine;ethane

(6E,9Z)-N-(2-cyclohepta-1,3,6-trien-1-ylphenyl)-5-dibenzofuran-3-yl-8-methylidene-N-[(1Z,3Z,4Z,6Z)-3-prop-2-enylideneocta-1,4,6-trienyl]-11,12-dihydrocyclonona[b]indol-7-amine;ethane (PubChem CID 145362199) has the molecular formula C54H50N2O and a molecular weight of 743.01 g/mol. Its IUPAC name is (6E,9Z)-N-(2-cyclohepta-1,3,6-trien-1-ylphenyl)-5-dibenzofuran-3-yl-8-methylidene-N-[(1Z,3Z,4Z,6Z)-3-prop-2-enylideneocta-1,4,6-trienyl]-11,12-dihydrocyclonona[b]indol-7-amine;ethane.

Molecular Properties

Compound Name(6E,9Z)-N-(2-cyclohepta-1,3,6-trien-1-ylphenyl)-5-dibenzofuran-3-yl-8-methylidene-N-[(1Z,3Z,4Z,6Z)-3-prop-2-enylideneocta-1,4,6-trienyl]-11,12-dihydrocyclonona[b]indol-7-amine;ethane
PubChem CID145362199
Molecular FormulaC54H50N2O
Molecular Weight743.01 g/mol
Exact Mass742.39
IUPAC Name(6E,9Z)-N-(2-cyclohepta-1,3,6-trien-1-ylphenyl)-5-dibenzofuran-3-yl-8-methylidene-N-[(1Z,3Z,4Z,6Z)-3-prop-2-enylideneocta-1,4,6-trienyl]-11,12-dihydrocyclonona[b]indol-7-amine;ethane
SMILESC=C/C=C(/C=C\C=C/C)\C=C/N(/C1=C/c2c(c3ccccc3n2-c2ccc3c(c2)oc2ccccc23)CC/C=C\C1=C)c1ccccc1C1=CC=CCC=C1.CC
InChIInChI=1S/C52H44N2O.C2H6/c1-4-6-9-22-39(20-5-2)34-35-53(47-29-17-14-25-42(47)40-23-10-7-8-11-24-40)49-37-50-44(27-13-12-21-38(49)3)43-26-15-18-30-48(43)54(50)41-32-33-46-45-28-16-19-31-51(45)55-52(46)36-41;1-2/h4-7,9-12,14-26,28-37H,2-3,8,13,27H2,1H3;1-2H3/b6-4-,21-12-,22-9-,35-34-,39-20-,49-37+;
InChIKeyUKAYPWUMXZYZKV-DEXJGROSSA-N
XLogP15.12
TPSA21.31 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500743.01
LogP ≤ 515.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (6E,9Z)-N-(2-cyclohepta-1,3,6-trien-1-ylphenyl)-5-dibenzofuran-3-yl-8-methylidene-N-[(1Z,3Z,4Z,6Z)-3-prop-2-enylideneocta-1,4,6-trienyl]-11,12-dihydrocyclonona[b]indol-7-amine;ethane with MolForge

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Frequently Asked Questions

What is the IUPAC name of (6E,9Z)-N-(2-cyclohepta-1,3,6-trien-1-ylphenyl)-5-dibenzofuran-3-yl-8-methylidene-N-[(1Z,3Z,4Z,6Z)-3-prop-2-enylideneocta-1,4,6-trienyl]-11,12-dihydrocyclonona[b]indol-7-amine;ethane?
The IUPAC name of (6E,9Z)-N-(2-cyclohepta-1,3,6-trien-1-ylphenyl)-5-dibenzofuran-3-yl-8-methylidene-N-[(1Z,3Z,4Z,6Z)-3-prop-2-enylideneocta-1,4,6-trienyl]-11,12-dihydrocyclonona[b]indol-7-amine;ethane (CID 145362199) is (6E,9Z)-N-(2-cyclohepta-1,3,6-trien-1-ylphenyl)-5-dibenzofuran-3-yl-8-methylidene-N-[(1Z,3Z,4Z,6Z)-3-prop-2-enylideneocta-1,4,6-trienyl]-11,12-dihydrocyclonona[b]indol-7-amine;ethane.
What is the SMILES notation for (6E,9Z)-N-(2-cyclohepta-1,3,6-trien-1-ylphenyl)-5-dibenzofuran-3-yl-8-methylidene-N-[(1Z,3Z,4Z,6Z)-3-prop-2-enylideneocta-1,4,6-trienyl]-11,12-dihydrocyclonona[b]indol-7-amine;ethane?
The canonical SMILES for (6E,9Z)-N-(2-cyclohepta-1,3,6-trien-1-ylphenyl)-5-dibenzofuran-3-yl-8-methylidene-N-[(1Z,3Z,4Z,6Z)-3-prop-2-enylideneocta-1,4,6-trienyl]-11,12-dihydrocyclonona[b]indol-7-amine;ethane is C=C/C=C(/C=C\C=C/C)\C=C/N(/C1=C/c2c(c3ccccc3n2-c2ccc3c(c2)oc2ccccc23)CC/C=C\C1=C)c1ccccc1C1=CC=CCC=C1.CC.
What is the InChIKey of (6E,9Z)-N-(2-cyclohepta-1,3,6-trien-1-ylphenyl)-5-dibenzofuran-3-yl-8-methylidene-N-[(1Z,3Z,4Z,6Z)-3-prop-2-enylideneocta-1,4,6-trienyl]-11,12-dihydrocyclonona[b]indol-7-amine;ethane?
The InChIKey is UKAYPWUMXZYZKV-DEXJGROSSA-N. The full InChI is InChI=1S/C52H44N2O.C2H6/c1-4-6-9-22-39(20-5-2)34-35-53(47-29-17-14-25-42(47)40-23-10-7-8-11-24-40)49-37-50-44(27-13-12-21-38(49)3)43-26-15-18-30-48(43)54(50)41-32-33-46-45-28-16-19-31-51(45)55-52(46)36-41;1-2/h4-7,9-12,14-26,28-37H,2-3,8,13,27H2,1H3;1-2H3/b6-4-,21-12-,22-9-,35-34-,39-20-,49-37+;.
What are the key properties of (6E,9Z)-N-(2-cyclohepta-1,3,6-trien-1-ylphenyl)-5-dibenzofuran-3-yl-8-methylidene-N-[(1Z,3Z,4Z,6Z)-3-prop-2-enylideneocta-1,4,6-trienyl]-11,12-dihydrocyclonona[b]indol-7-amine;ethane?
(6E,9Z)-N-(2-cyclohepta-1,3,6-trien-1-ylphenyl)-5-dibenzofuran-3-yl-8-methylidene-N-[(1Z,3Z,4Z,6Z)-3-prop-2-enylideneocta-1,4,6-trienyl]-11,12-dihydrocyclonona[b]indol-7-amine;ethane has a molecular weight of 743.01 g/mol, XLogP of 15.12, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (6E,9Z)-N-(2-cyclohepta-1,3,6-trien-1-ylphenyl)-5-dibenzofuran-3-yl-8-methylidene-N-[(1Z,3Z,4Z,6Z)-3-prop-2-enylideneocta-1,4,6-trienyl]-11,12-dihydrocyclonona[b]indol-7-amine;ethane is sourced from PubChem (CID 145362199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).