6-[9-(2,3,5a,6,7,9a-hexahydrodibenzothiophen-2-yl)-8-methyl-4-tricyclo[9.4.0.02,7]pentadeca-1(11),3,14-trienyl]-9-[5-cyclohexa-1,3-dien-1-yl-3-(2,3,4,5-tetrahydropyridin-2-yl)cyclohexa-2,4-dien-1-yl]-3,4,4a,4b,5,9a-hexahydrocarbazole

C57H66N2S — CID 138613955

IUPAC6-[9-(2,3,5a,6,7,9a-hexahydrodibenzothiophen-2-yl)-8-methyl-4-tricyclo[9.4.0.02,7]pentadeca-1(11),3,14-trienyl]-9-[5-cyclohexa-1,3-dien-1-yl-3-(2,3,4,5-tetrahydropyridin-2-yl)cyclohexa-2,4-dien-1-yl]-3,4,4a,4b,5,9a-hexahydrocarbazole
SMILESCC1C(C2C=C3C(=CC2)SC2CCC=CC32)CC2=C(C=CCC2)C2C=C(C3=CC=C4C(C3)C3CCC=CC3N4C3C=C(C4CCCC=N4)C=C(C4=CC=CCC4)C3)CCC21
InChIInChI=1S/C57H66N2S/c1-36-45-25-22-38(32-50(45)46-16-6-5-15-40(46)34-49(36)41-24-27-57-52(35-41)48-18-8-10-21-56(48)60-57)39-23-26-55-51(33-39)47-17-7-9-20-54(47)59(55)44-30-42(37-13-3-2-4-14-37)29-43(31-44)53-19-11-12-28-58-53/h2-3,6,8-9,13,16,18,20,23,26-29,31-32,35-36,41,44-45,47-51,53-54,56H,4-5,7,10-12,14-15,17,19,21-22,24-25,30,33-34H2,1H3
InChIKeyZESODJAEHPLHBC-UHFFFAOYSA-N
MW811.24 g/mol
LogP14.16
Rot. Bonds5

About 6-[9-(2,3,5a,6,7,9a-hexahydrodibenzothiophen-2-yl)-8-methyl-4-tricyclo[9.4.0.02,7]pentadeca-1(11),3,14-trienyl]-9-[5-cyclohexa-1,3-dien-1-yl-3-(2,3,4,5-tetrahydropyridin-2-yl)cyclohexa-2,4-dien-1-yl]-3,4,4a,4b,5,9a-hexahydrocarbazole

6-[9-(2,3,5a,6,7,9a-hexahydrodibenzothiophen-2-yl)-8-methyl-4-tricyclo[9.4.0.02,7]pentadeca-1(11),3,14-trienyl]-9-[5-cyclohexa-1,3-dien-1-yl-3-(2,3,4,5-tetrahydropyridin-2-yl)cyclohexa-2,4-dien-1-yl]-3,4,4a,4b,5,9a-hexahydrocarbazole (PubChem CID 138613955) has the molecular formula C57H66N2S and a molecular weight of 811.24 g/mol. Its IUPAC name is 6-[9-(2,3,5a,6,7,9a-hexahydrodibenzothiophen-2-yl)-8-methyl-4-tricyclo[9.4.0.02,7]pentadeca-1(11),3,14-trienyl]-9-[5-cyclohexa-1,3-dien-1-yl-3-(2,3,4,5-tetrahydropyridin-2-yl)cyclohexa-2,4-dien-1-yl]-3,4,4a,4b,5,9a-hexahydrocarbazole.

Molecular Properties

Compound Name6-[9-(2,3,5a,6,7,9a-hexahydrodibenzothiophen-2-yl)-8-methyl-4-tricyclo[9.4.0.02,7]pentadeca-1(11),3,14-trienyl]-9-[5-cyclohexa-1,3-dien-1-yl-3-(2,3,4,5-tetrahydropyridin-2-yl)cyclohexa-2,4-dien-1-yl]-3,4,4a,4b,5,9a-hexahydrocarbazole
PubChem CID138613955
Molecular FormulaC57H66N2S
Molecular Weight811.24 g/mol
Exact Mass810.49
IUPAC Name6-[9-(2,3,5a,6,7,9a-hexahydrodibenzothiophen-2-yl)-8-methyl-4-tricyclo[9.4.0.02,7]pentadeca-1(11),3,14-trienyl]-9-[5-cyclohexa-1,3-dien-1-yl-3-(2,3,4,5-tetrahydropyridin-2-yl)cyclohexa-2,4-dien-1-yl]-3,4,4a,4b,5,9a-hexahydrocarbazole
SMILESCC1C(C2C=C3C(=CC2)SC2CCC=CC32)CC2=C(C=CCC2)C2C=C(C3=CC=C4C(C3)C3CCC=CC3N4C3C=C(C4CCCC=N4)C=C(C4=CC=CCC4)C3)CCC21
InChIInChI=1S/C57H66N2S/c1-36-45-25-22-38(32-50(45)46-16-6-5-15-40(46)34-49(36)41-24-27-57-52(35-41)48-18-8-10-21-56(48)60-57)39-23-26-55-51(33-39)47-17-7-9-20-54(47)59(55)44-30-42(37-13-3-2-4-14-37)29-43(31-44)53-19-11-12-28-58-53/h2-3,6,8-9,13,16,18,20,23,26-29,31-32,35-36,41,44-45,47-51,53-54,56H,4-5,7,10-12,14-15,17,19,21-22,24-25,30,33-34H2,1H3
InChIKeyZESODJAEHPLHBC-UHFFFAOYSA-N
XLogP14.16
TPSA15.60 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms60
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500811.24
LogP ≤ 514.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 6-[9-(2,3,5a,6,7,9a-hexahydrodibenzothiophen-2-yl)-8-methyl-4-tricyclo[9.4.0.02,7]pentadeca-1(11),3,14-trienyl]-9-[5-cyclohexa-1,3-dien-1-yl-3-(2,3,4,5-tetrahydropyridin-2-yl)cyclohexa-2,4-dien-1-yl]-3,4,4a,4b,5,9a-hexahydrocarbazole with MolForge

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Frequently Asked Questions

What is the IUPAC name of 6-[9-(2,3,5a,6,7,9a-hexahydrodibenzothiophen-2-yl)-8-methyl-4-tricyclo[9.4.0.02,7]pentadeca-1(11),3,14-trienyl]-9-[5-cyclohexa-1,3-dien-1-yl-3-(2,3,4,5-tetrahydropyridin-2-yl)cyclohexa-2,4-dien-1-yl]-3,4,4a,4b,5,9a-hexahydrocarbazole?
The IUPAC name of 6-[9-(2,3,5a,6,7,9a-hexahydrodibenzothiophen-2-yl)-8-methyl-4-tricyclo[9.4.0.02,7]pentadeca-1(11),3,14-trienyl]-9-[5-cyclohexa-1,3-dien-1-yl-3-(2,3,4,5-tetrahydropyridin-2-yl)cyclohexa-2,4-dien-1-yl]-3,4,4a,4b,5,9a-hexahydrocarbazole (CID 138613955) is 6-[9-(2,3,5a,6,7,9a-hexahydrodibenzothiophen-2-yl)-8-methyl-4-tricyclo[9.4.0.02,7]pentadeca-1(11),3,14-trienyl]-9-[5-cyclohexa-1,3-dien-1-yl-3-(2,3,4,5-tetrahydropyridin-2-yl)cyclohexa-2,4-dien-1-yl]-3,4,4a,4b,5,9a-hexahydrocarbazole.
What is the SMILES notation for 6-[9-(2,3,5a,6,7,9a-hexahydrodibenzothiophen-2-yl)-8-methyl-4-tricyclo[9.4.0.02,7]pentadeca-1(11),3,14-trienyl]-9-[5-cyclohexa-1,3-dien-1-yl-3-(2,3,4,5-tetrahydropyridin-2-yl)cyclohexa-2,4-dien-1-yl]-3,4,4a,4b,5,9a-hexahydrocarbazole?
The canonical SMILES for 6-[9-(2,3,5a,6,7,9a-hexahydrodibenzothiophen-2-yl)-8-methyl-4-tricyclo[9.4.0.02,7]pentadeca-1(11),3,14-trienyl]-9-[5-cyclohexa-1,3-dien-1-yl-3-(2,3,4,5-tetrahydropyridin-2-yl)cyclohexa-2,4-dien-1-yl]-3,4,4a,4b,5,9a-hexahydrocarbazole is CC1C(C2C=C3C(=CC2)SC2CCC=CC32)CC2=C(C=CCC2)C2C=C(C3=CC=C4C(C3)C3CCC=CC3N4C3C=C(C4CCCC=N4)C=C(C4=CC=CCC4)C3)CCC21.
What is the InChIKey of 6-[9-(2,3,5a,6,7,9a-hexahydrodibenzothiophen-2-yl)-8-methyl-4-tricyclo[9.4.0.02,7]pentadeca-1(11),3,14-trienyl]-9-[5-cyclohexa-1,3-dien-1-yl-3-(2,3,4,5-tetrahydropyridin-2-yl)cyclohexa-2,4-dien-1-yl]-3,4,4a,4b,5,9a-hexahydrocarbazole?
The InChIKey is ZESODJAEHPLHBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C57H66N2S/c1-36-45-25-22-38(32-50(45)46-16-6-5-15-40(46)34-49(36)41-24-27-57-52(35-41)48-18-8-10-21-56(48)60-57)39-23-26-55-51(33-39)47-17-7-9-20-54(47)59(55)44-30-42(37-13-3-2-4-14-37)29-43(31-44)53-19-11-12-28-58-53/h2-3,6,8-9,13,16,18,20,23,26-29,31-32,35-36,41,44-45,47-51,53-54,56H,4-5,7,10-12,14-15,17,19,21-22,24-25,30,33-34H2,1H3.
What are the key properties of 6-[9-(2,3,5a,6,7,9a-hexahydrodibenzothiophen-2-yl)-8-methyl-4-tricyclo[9.4.0.02,7]pentadeca-1(11),3,14-trienyl]-9-[5-cyclohexa-1,3-dien-1-yl-3-(2,3,4,5-tetrahydropyridin-2-yl)cyclohexa-2,4-dien-1-yl]-3,4,4a,4b,5,9a-hexahydrocarbazole?
6-[9-(2,3,5a,6,7,9a-hexahydrodibenzothiophen-2-yl)-8-methyl-4-tricyclo[9.4.0.02,7]pentadeca-1(11),3,14-trienyl]-9-[5-cyclohexa-1,3-dien-1-yl-3-(2,3,4,5-tetrahydropyridin-2-yl)cyclohexa-2,4-dien-1-yl]-3,4,4a,4b,5,9a-hexahydrocarbazole has a molecular weight of 811.24 g/mol, XLogP of 14.16, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[9-(2,3,5a,6,7,9a-hexahydrodibenzothiophen-2-yl)-8-methyl-4-tricyclo[9.4.0.02,7]pentadeca-1(11),3,14-trienyl]-9-[5-cyclohexa-1,3-dien-1-yl-3-(2,3,4,5-tetrahydropyridin-2-yl)cyclohexa-2,4-dien-1-yl]-3,4,4a,4b,5,9a-hexahydrocarbazole is sourced from PubChem (CID 138613955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).