(6Z)-8-ethyl-6,9-diphenyl-3-(19-thiapentacyclo[14.2.1.05,18.06,11.012,17]nonadeca-1,3,5,7,9,11,13,15,17-nonaen-8-yl)-11,12-dihydro-8H-cyclonona[b][1]benzofuran

C47H34OS — CID 174021934

IUPAC(6Z)-8-ethyl-6,9-diphenyl-3-(19-thiapentacyclo[14.2.1.05,18.06,11.012,17]nonadeca-1,3,5,7,9,11,13,15,17-nonaen-8-yl)-11,12-dihydro-8H-cyclonona[b][1]benzofuran
SMILESCCC1/C=C(/c2ccccc2)c2oc3cc(-c4ccc5c(c4)c4cccc6sc7cccc5c7c64)ccc3c2CCC=C1c1ccccc1
InChIInChI=1S/C47H34OS/c1-2-29-26-40(31-14-7-4-8-15-31)47-39(19-9-16-34(29)30-12-5-3-6-13-30)36-25-23-33(28-42(36)48-47)32-22-24-35-37-17-10-20-43-45(37)46-38(41(35)27-32)18-11-21-44(46)49-43/h3-8,10-18,20-29H,2,9,19H2,1H3/b34-16?,40-26-
InChIKeyWDORXXOCSWGWAW-AAVWODJGSA-N
MW646.86 g/mol
LogP13.70
Rot. Bonds4

About (6Z)-8-ethyl-6,9-diphenyl-3-(19-thiapentacyclo[14.2.1.05,18.06,11.012,17]nonadeca-1,3,5,7,9,11,13,15,17-nonaen-8-yl)-11,12-dihydro-8H-cyclonona[b][1]benzofuran

(6Z)-8-ethyl-6,9-diphenyl-3-(19-thiapentacyclo[14.2.1.05,18.06,11.012,17]nonadeca-1,3,5,7,9,11,13,15,17-nonaen-8-yl)-11,12-dihydro-8H-cyclonona[b][1]benzofuran (PubChem CID 174021934) has the molecular formula C47H34OS and a molecular weight of 646.86 g/mol. Its IUPAC name is (6Z)-8-ethyl-6,9-diphenyl-3-(19-thiapentacyclo[14.2.1.05,18.06,11.012,17]nonadeca-1,3,5,7,9,11,13,15,17-nonaen-8-yl)-11,12-dihydro-8H-cyclonona[b][1]benzofuran.

Molecular Properties

Compound Name(6Z)-8-ethyl-6,9-diphenyl-3-(19-thiapentacyclo[14.2.1.05,18.06,11.012,17]nonadeca-1,3,5,7,9,11,13,15,17-nonaen-8-yl)-11,12-dihydro-8H-cyclonona[b][1]benzofuran
PubChem CID174021934
Molecular FormulaC47H34OS
Molecular Weight646.86 g/mol
Exact Mass646.23
IUPAC Name(6Z)-8-ethyl-6,9-diphenyl-3-(19-thiapentacyclo[14.2.1.05,18.06,11.012,17]nonadeca-1,3,5,7,9,11,13,15,17-nonaen-8-yl)-11,12-dihydro-8H-cyclonona[b][1]benzofuran
SMILESCCC1/C=C(/c2ccccc2)c2oc3cc(-c4ccc5c(c4)c4cccc6sc7cccc5c7c64)ccc3c2CCC=C1c1ccccc1
InChIInChI=1S/C47H34OS/c1-2-29-26-40(31-14-7-4-8-15-31)47-39(19-9-16-34(29)30-12-5-3-6-13-30)36-25-23-33(28-42(36)48-47)32-22-24-35-37-17-10-20-43-45(37)46-38(41(35)27-32)18-11-21-44(46)49-43/h3-8,10-18,20-29H,2,9,19H2,1H3/b34-16?,40-26-
InChIKeyWDORXXOCSWGWAW-AAVWODJGSA-N
XLogP13.70
TPSA13.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500646.86
LogP ≤ 513.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Analyze (6Z)-8-ethyl-6,9-diphenyl-3-(19-thiapentacyclo[14.2.1.05,18.06,11.012,17]nonadeca-1,3,5,7,9,11,13,15,17-nonaen-8-yl)-11,12-dihydro-8H-cyclonona[b][1]benzofuran 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

2-(1,2-dihydrodibenzofuran-4-yl)-4-phenyl-6-[4-[8-(3-phenylphenyl)-2,3-dihydrodibenzothiophen-1-yl]phenyl]-1,3,5-triazine
CID 134199053
2-phenyl-4-[7-[7-[4-phenyl-6-(8-triphenylen-2-yldibenzothiophen-1-yl)-1,3,5-triazin-2-yl]dibenzofuran-2-yl]dibenzofuran-2-yl]-6-(8-triphenylen-2-yldibenzothiophen-1-yl)-1,3,5-triazine
CID 155471007
2-naphthalen-2-yl-4-phenyl-6-[4-(19-thiapentacyclo[14.2.1.05,18.06,11.012,17]nonadeca-1,3,5,7,9,11,13,15,17-nonaen-8-yl)phenyl]-1,3,5-triazine
CID 167167244
27-dibenzofuran-3-yl-32-thia-1-azaoctacyclo[18.10.1.16,9.02,7.08,13.014,19.024,31.025,30]dotriaconta-2(7),3,5,8(13),9,11,14,16,18,20(31),21,23,25(30),26,28-pentadecaene
CID 139574688
2-dibenzothiophen-1-yl-4-phenyl-6-(9-triphenylen-2-yldibenzofuran-3-yl)-1,3,5-triazine
CID 146407677
18-phenyl-5-(3-phenylphenyl)-21-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,5,8,10,12,15(20),16,18-decaene
CID 118933535
4-dibenzofuran-3-yl-6-phenyl-2-(19-thiapentacyclo[14.2.1.05,18.06,11.012,17]nonadeca-1(18),2,4,6,8,10,12(17),13,15-nonaen-4-yl)pyrimidine
CID 167167645
24-(3-triphenylen-2-ylphenyl)-32-thia-20-azaoctacyclo[18.10.1.16,9.02,7.08,13.014,19.021,26.027,31]dotriaconta-1(31),2(7),3,5,8(13),9,11,14,16,18,21(26),22,24,27,29-pentadecaene
CID 139574836
2-(8-dibenzofuran-3-yldibenzothiophen-1-yl)-4,6-diphenyl-1,3,5-triazine
CID 169059388
1-(4-triphenylen-2-ylphenyl)dibenzothiophene
CID 118231149
2-cyclohex-2-en-1-yl-4-phenyl-6-[3-[6-(7-phenyldibenzothiophen-1-yl)-8,9-dihydrodibenzofuran-1-yl]phenyl]-1,3,5-triazine
CID 166744592
2-phenyl-4-(4-phenylphenyl)-6-(22-thiahexacyclo[12.11.0.02,7.08,13.015,23.016,21]pentacosa-1(14),2(7),3,5,8,10,12,15(23),16,18,20,24-dodecaen-5-yl)-1,3,5-triazine
CID 152878065

Frequently Asked Questions

What is the IUPAC name of (6Z)-8-ethyl-6,9-diphenyl-3-(19-thiapentacyclo[14.2.1.05,18.06,11.012,17]nonadeca-1,3,5,7,9,11,13,15,17-nonaen-8-yl)-11,12-dihydro-8H-cyclonona[b][1]benzofuran?
The IUPAC name of (6Z)-8-ethyl-6,9-diphenyl-3-(19-thiapentacyclo[14.2.1.05,18.06,11.012,17]nonadeca-1,3,5,7,9,11,13,15,17-nonaen-8-yl)-11,12-dihydro-8H-cyclonona[b][1]benzofuran (CID 174021934) is (6Z)-8-ethyl-6,9-diphenyl-3-(19-thiapentacyclo[14.2.1.05,18.06,11.012,17]nonadeca-1,3,5,7,9,11,13,15,17-nonaen-8-yl)-11,12-dihydro-8H-cyclonona[b][1]benzofuran.
What is the SMILES notation for (6Z)-8-ethyl-6,9-diphenyl-3-(19-thiapentacyclo[14.2.1.05,18.06,11.012,17]nonadeca-1,3,5,7,9,11,13,15,17-nonaen-8-yl)-11,12-dihydro-8H-cyclonona[b][1]benzofuran?
The canonical SMILES for (6Z)-8-ethyl-6,9-diphenyl-3-(19-thiapentacyclo[14.2.1.05,18.06,11.012,17]nonadeca-1,3,5,7,9,11,13,15,17-nonaen-8-yl)-11,12-dihydro-8H-cyclonona[b][1]benzofuran is CCC1/C=C(/c2ccccc2)c2oc3cc(-c4ccc5c(c4)c4cccc6sc7cccc5c7c64)ccc3c2CCC=C1c1ccccc1.
What is the InChIKey of (6Z)-8-ethyl-6,9-diphenyl-3-(19-thiapentacyclo[14.2.1.05,18.06,11.012,17]nonadeca-1,3,5,7,9,11,13,15,17-nonaen-8-yl)-11,12-dihydro-8H-cyclonona[b][1]benzofuran?
The InChIKey is WDORXXOCSWGWAW-AAVWODJGSA-N. The full InChI is InChI=1S/C47H34OS/c1-2-29-26-40(31-14-7-4-8-15-31)47-39(19-9-16-34(29)30-12-5-3-6-13-30)36-25-23-33(28-42(36)48-47)32-22-24-35-37-17-10-20-43-45(37)46-38(41(35)27-32)18-11-21-44(46)49-43/h3-8,10-18,20-29H,2,9,19H2,1H3/b34-16?,40-26-.
What are the key properties of (6Z)-8-ethyl-6,9-diphenyl-3-(19-thiapentacyclo[14.2.1.05,18.06,11.012,17]nonadeca-1,3,5,7,9,11,13,15,17-nonaen-8-yl)-11,12-dihydro-8H-cyclonona[b][1]benzofuran?
(6Z)-8-ethyl-6,9-diphenyl-3-(19-thiapentacyclo[14.2.1.05,18.06,11.012,17]nonadeca-1,3,5,7,9,11,13,15,17-nonaen-8-yl)-11,12-dihydro-8H-cyclonona[b][1]benzofuran has a molecular weight of 646.86 g/mol, XLogP of 13.70, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (6Z)-8-ethyl-6,9-diphenyl-3-(19-thiapentacyclo[14.2.1.05,18.06,11.012,17]nonadeca-1,3,5,7,9,11,13,15,17-nonaen-8-yl)-11,12-dihydro-8H-cyclonona[b][1]benzofuran is sourced from PubChem (CID 174021934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).