ethane;(3Z)-3-[(Z)-4-[3-[5-(9H-fluoren-3-yl)-2-methylphenyl]-4-methylphenyl]pent-2-enylidene]-1-benzofuran;10,12,12-trimethyl-3,4-dihydrofluoreno[2,1-b][1]benzothiole

C64H60OS — CID 144578849

IUPACethane;(3Z)-3-[(Z)-4-[3-[5-(9H-fluoren-3-yl)-2-methylphenyl]-4-methylphenyl]pent-2-enylidene]-1-benzofuran;10,12,12-trimethyl-3,4-dihydrofluoreno[2,1-b][1]benzothiole
SMILESCC.Cc1ccc(-c2ccc3c(c2)-c2ccccc2C3)cc1-c1cc(C(C)/C=C\C=C2/COc3ccccc32)ccc1C.Cc1ccc2c(c1)C(C)(C)c1c-2ccc2sc3c(c12)C=CCC3
InChIInChI=1S/C40H34O.C22H20S.C2H6/c1-26(9-8-11-34-25-41-40-14-7-6-13-36(34)40)29-17-15-27(2)37(22-29)38-23-30(18-16-28(38)3)31-19-20-33-21-32-10-4-5-12-35(32)39(33)24-31;1-13-8-9-14-15-10-11-19-20(16-6-4-5-7-18(16)23-19)21(15)22(2,3)17(14)12-13;1-2/h4-20,22-24,26H,21,25H2,1-3H3;4,6,8-12H,5,7H2,1-3H3;1-2H3/b9-8-,34-11+;;
InChIKeyYABVEWFCQLTCGV-XBVJAQNESA-N
MW877.25 g/mol
LogP17.85
Rot. Bonds5

About ethane;(3Z)-3-[(Z)-4-[3-[5-(9H-fluoren-3-yl)-2-methylphenyl]-4-methylphenyl]pent-2-enylidene]-1-benzofuran;10,12,12-trimethyl-3,4-dihydrofluoreno[2,1-b][1]benzothiole

ethane;(3Z)-3-[(Z)-4-[3-[5-(9H-fluoren-3-yl)-2-methylphenyl]-4-methylphenyl]pent-2-enylidene]-1-benzofuran;10,12,12-trimethyl-3,4-dihydrofluoreno[2,1-b][1]benzothiole (PubChem CID 144578849) has the molecular formula C64H60OS and a molecular weight of 877.25 g/mol. Its IUPAC name is ethane;(3Z)-3-[(Z)-4-[3-[5-(9H-fluoren-3-yl)-2-methylphenyl]-4-methylphenyl]pent-2-enylidene]-1-benzofuran;10,12,12-trimethyl-3,4-dihydrofluoreno[2,1-b][1]benzothiole.

Molecular Properties

Compound Nameethane;(3Z)-3-[(Z)-4-[3-[5-(9H-fluoren-3-yl)-2-methylphenyl]-4-methylphenyl]pent-2-enylidene]-1-benzofuran;10,12,12-trimethyl-3,4-dihydrofluoreno[2,1-b][1]benzothiole
PubChem CID144578849
Molecular FormulaC64H60OS
Molecular Weight877.25 g/mol
Exact Mass876.44
IUPAC Nameethane;(3Z)-3-[(Z)-4-[3-[5-(9H-fluoren-3-yl)-2-methylphenyl]-4-methylphenyl]pent-2-enylidene]-1-benzofuran;10,12,12-trimethyl-3,4-dihydrofluoreno[2,1-b][1]benzothiole
SMILESCC.Cc1ccc(-c2ccc3c(c2)-c2ccccc2C3)cc1-c1cc(C(C)/C=C\C=C2/COc3ccccc32)ccc1C.Cc1ccc2c(c1)C(C)(C)c1c-2ccc2sc3c(c12)C=CCC3
InChIInChI=1S/C40H34O.C22H20S.C2H6/c1-26(9-8-11-34-25-41-40-14-7-6-13-36(34)40)29-17-15-27(2)37(22-29)38-23-30(18-16-28(38)3)31-19-20-33-21-32-10-4-5-12-35(32)39(33)24-31;1-13-8-9-14-15-10-11-19-20(16-6-4-5-7-18(16)23-19)21(15)22(2,3)17(14)12-13;1-2/h4-20,22-24,26H,21,25H2,1-3H3;4,6,8-12H,5,7H2,1-3H3;1-2H3/b9-8-,34-11+;;
InChIKeyYABVEWFCQLTCGV-XBVJAQNESA-N
XLogP17.85
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms66
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500877.25
LogP ≤ 517.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze ethane;(3Z)-3-[(Z)-4-[3-[5-(9H-fluoren-3-yl)-2-methylphenyl]-4-methylphenyl]pent-2-enylidene]-1-benzofuran;10,12,12-trimethyl-3,4-dihydrofluoreno[2,1-b][1]benzothiole with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethane;(3Z)-3-[(Z)-4-[3-[5-(9H-fluoren-3-yl)-2-methylphenyl]-4-methylphenyl]pent-2-enylidene]-1-benzofuran;10,12,12-trimethyl-3,4-dihydrofluoreno[2,1-b][1]benzothiole?
The IUPAC name of ethane;(3Z)-3-[(Z)-4-[3-[5-(9H-fluoren-3-yl)-2-methylphenyl]-4-methylphenyl]pent-2-enylidene]-1-benzofuran;10,12,12-trimethyl-3,4-dihydrofluoreno[2,1-b][1]benzothiole (CID 144578849) is ethane;(3Z)-3-[(Z)-4-[3-[5-(9H-fluoren-3-yl)-2-methylphenyl]-4-methylphenyl]pent-2-enylidene]-1-benzofuran;10,12,12-trimethyl-3,4-dihydrofluoreno[2,1-b][1]benzothiole.
What is the SMILES notation for ethane;(3Z)-3-[(Z)-4-[3-[5-(9H-fluoren-3-yl)-2-methylphenyl]-4-methylphenyl]pent-2-enylidene]-1-benzofuran;10,12,12-trimethyl-3,4-dihydrofluoreno[2,1-b][1]benzothiole?
The canonical SMILES for ethane;(3Z)-3-[(Z)-4-[3-[5-(9H-fluoren-3-yl)-2-methylphenyl]-4-methylphenyl]pent-2-enylidene]-1-benzofuran;10,12,12-trimethyl-3,4-dihydrofluoreno[2,1-b][1]benzothiole is CC.Cc1ccc(-c2ccc3c(c2)-c2ccccc2C3)cc1-c1cc(C(C)/C=C\C=C2/COc3ccccc32)ccc1C.Cc1ccc2c(c1)C(C)(C)c1c-2ccc2sc3c(c12)C=CCC3.
What is the InChIKey of ethane;(3Z)-3-[(Z)-4-[3-[5-(9H-fluoren-3-yl)-2-methylphenyl]-4-methylphenyl]pent-2-enylidene]-1-benzofuran;10,12,12-trimethyl-3,4-dihydrofluoreno[2,1-b][1]benzothiole?
The InChIKey is YABVEWFCQLTCGV-XBVJAQNESA-N. The full InChI is InChI=1S/C40H34O.C22H20S.C2H6/c1-26(9-8-11-34-25-41-40-14-7-6-13-36(34)40)29-17-15-27(2)37(22-29)38-23-30(18-16-28(38)3)31-19-20-33-21-32-10-4-5-12-35(32)39(33)24-31;1-13-8-9-14-15-10-11-19-20(16-6-4-5-7-18(16)23-19)21(15)22(2,3)17(14)12-13;1-2/h4-20,22-24,26H,21,25H2,1-3H3;4,6,8-12H,5,7H2,1-3H3;1-2H3/b9-8-,34-11+;;.
What are the key properties of ethane;(3Z)-3-[(Z)-4-[3-[5-(9H-fluoren-3-yl)-2-methylphenyl]-4-methylphenyl]pent-2-enylidene]-1-benzofuran;10,12,12-trimethyl-3,4-dihydrofluoreno[2,1-b][1]benzothiole?
ethane;(3Z)-3-[(Z)-4-[3-[5-(9H-fluoren-3-yl)-2-methylphenyl]-4-methylphenyl]pent-2-enylidene]-1-benzofuran;10,12,12-trimethyl-3,4-dihydrofluoreno[2,1-b][1]benzothiole has a molecular weight of 877.25 g/mol, XLogP of 17.85, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;(3Z)-3-[(Z)-4-[3-[5-(9H-fluoren-3-yl)-2-methylphenyl]-4-methylphenyl]pent-2-enylidene]-1-benzofuran;10,12,12-trimethyl-3,4-dihydrofluoreno[2,1-b][1]benzothiole is sourced from PubChem (CID 144578849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).