2-[[16-[(1,3-dioxoinden-2-ylidene)methyl]-11,11-dimethyl-5,17-dithiapentacyclo[10.7.0.02,10.04,8.014,18]nonadeca-1(12),2(10),3,6,8,13,15,18-octaen-6-yl]methylidene]indene-1,3-dione

C39H22O4S2 — CID 164977330

IUPAC2-[[16-[(1,3-dioxoinden-2-ylidene)methyl]-11,11-dimethyl-5,17-dithiapentacyclo[10.7.0.02,10.04,8.014,18]nonadeca-1(12),2(10),3,6,8,13,15,18-octaen-6-yl]methylidene]indene-1,3-dione
SMILESCC1(C)c2cc3cc(C=C4C(=O)c5ccccc5C4=O)sc3cc2-c2cc3sc(C=C4C(=O)c5ccccc5C4=O)cc3cc21
InChIInChI=1S/C39H22O4S2/c1-39(2)31-13-19-11-21(15-29-35(40)23-7-3-4-8-24(23)36(29)41)44-33(19)17-27(31)28-18-34-20(14-32(28)39)12-22(45-34)16-30-37(42)25-9-5-6-10-26(25)38(30)43/h3-18H,1-2H3
InChIKeyKCVAHFFOYHKKNC-UHFFFAOYSA-N
MW618.74 g/mol
LogP9.35
Rot. Bonds2

About 2-[[16-[(1,3-dioxoinden-2-ylidene)methyl]-11,11-dimethyl-5,17-dithiapentacyclo[10.7.0.02,10.04,8.014,18]nonadeca-1(12),2(10),3,6,8,13,15,18-octaen-6-yl]methylidene]indene-1,3-dione

2-[[16-[(1,3-dioxoinden-2-ylidene)methyl]-11,11-dimethyl-5,17-dithiapentacyclo[10.7.0.02,10.04,8.014,18]nonadeca-1(12),2(10),3,6,8,13,15,18-octaen-6-yl]methylidene]indene-1,3-dione (PubChem CID 164977330) has the molecular formula C39H22O4S2 and a molecular weight of 618.74 g/mol. Its IUPAC name is 2-[[16-[(1,3-dioxoinden-2-ylidene)methyl]-11,11-dimethyl-5,17-dithiapentacyclo[10.7.0.02,10.04,8.014,18]nonadeca-1(12),2(10),3,6,8,13,15,18-octaen-6-yl]methylidene]indene-1,3-dione.

Molecular Properties

Compound Name2-[[16-[(1,3-dioxoinden-2-ylidene)methyl]-11,11-dimethyl-5,17-dithiapentacyclo[10.7.0.02,10.04,8.014,18]nonadeca-1(12),2(10),3,6,8,13,15,18-octaen-6-yl]methylidene]indene-1,3-dione
PubChem CID164977330
Molecular FormulaC39H22O4S2
Molecular Weight618.74 g/mol
Exact Mass618.10
IUPAC Name2-[[16-[(1,3-dioxoinden-2-ylidene)methyl]-11,11-dimethyl-5,17-dithiapentacyclo[10.7.0.02,10.04,8.014,18]nonadeca-1(12),2(10),3,6,8,13,15,18-octaen-6-yl]methylidene]indene-1,3-dione
SMILESCC1(C)c2cc3cc(C=C4C(=O)c5ccccc5C4=O)sc3cc2-c2cc3sc(C=C4C(=O)c5ccccc5C4=O)cc3cc21
InChIInChI=1S/C39H22O4S2/c1-39(2)31-13-19-11-21(15-29-35(40)23-7-3-4-8-24(23)36(29)41)44-33(19)17-27(31)28-18-34-20(14-32(28)39)12-22(45-34)16-30-37(42)25-9-5-6-10-26(25)38(30)43/h3-18H,1-2H3
InChIKeyKCVAHFFOYHKKNC-UHFFFAOYSA-N
XLogP9.35
TPSA68.28 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500618.74
LogP ≤ 59.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_five_one_A(55)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

Analyze 2-[[16-[(1,3-dioxoinden-2-ylidene)methyl]-11,11-dimethyl-5,17-dithiapentacyclo[10.7.0.02,10.04,8.014,18]nonadeca-1(12),2(10),3,6,8,13,15,18-octaen-6-yl]methylidene]indene-1,3-dione with MolForge

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Related Compounds

2-[[10-[(1,3-dioxoinden-2-ylidene)methyl]-7,7-dimethyl-3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]methylidene]indene-1,3-dione
CID 164993376
(3Z)-3-[[15-[(Z)-(2,3-dioxoinden-1-ylidene)methyl]-9,9,18,18-tetramethyl-5,14-dithiapentacyclo[10.6.0.03,10.04,8.013,17]octadeca-1(12),2,4(8),6,10,13(17),15-heptaen-6-yl]methylidene]indene-1,2-dione
CID 164953672
2-[(2Z)-2-[[16-[(Z)-[1-(dicyanomethylidene)-3-oxoinden-2-ylidene]methyl]spiro[5,17-dithiapentacyclo[10.7.0.02,10.04,8.014,18]nonadeca-1(12),2(10),3,6,8,13,15,18-octaene-11,1'-cyclohexane]-6-yl]methylidene]-3-oxoinden-1-ylidene]propanedinitrile
CID 164759848
2-[(5,5,15,15,21,21-hexamethyl-25-thia-1-azaheptacyclo[14.10.1.02,14.04,12.06,11.020,27.022,26]heptacosa-2(14),3,6,8,10,12,16,18,20(27),22(26),23-undecaen-24-yl)methylidene]indene-1,3-dione
CID 166677713
2-[[16-[(1,3-dioxoinden-2-ylidene)methyl]-3,3,13,13-tetramethyl-7,10,17,20-tetrathiahexacyclo[9.9.0.02,9.04,8.012,19.014,18]icosa-1(11),2(9),4(8),5,12(19),14(18),15-heptaen-6-yl]methylidene]indene-1,3-dione
CID 164956189
2-[[16-[(1,3-dioxocyclopenta[b]naphthalen-2-ylidene)methyl]-10,10,20,20-tetramethyl-9,19-dioxa-5,15-dithiapentacyclo[11.7.0.03,11.04,8.014,18]icosa-1(13),2,4(8),6,11,14(18),16-heptaen-6-yl]methylidene]cyclopenta[b]naphthalene-1,3-dione
CID 164958162
2-[2-[[22-[[1-(dicyanomethylidene)-3-oxoinden-2-ylidene]methyl]-3,3,17,17-tetrakis(4-methylphenyl)-9,14,23,28-tetrathiaoctacyclo[13.13.0.02,13.04,12.06,10.016,27.018,26.020,24]octacosa-1(15),2(13),4(12),5,7,10,16(27),18(26),19,21,24-undecaen-8-yl]methylidene]-3-oxoinden-1-ylidene]propanedinitrile
CID 161370410
(3Z)-3-[[11-[(Z)-(2,3-dioxoinden-1-ylidene)methyl]-7,7,14,14-tetramethyl-3,10-dithiatetracyclo[6.6.0.02,6.09,13]tetradeca-1(8),2(6),4,9(13),11-pentaen-4-yl]methylidene]indene-1,2-dione
CID 164978336
2-[[4-[(1,3-dioxoinden-2-ylidene)methyl]-7,7,10,10-tetramethyl-3,14-dithiatetracyclo[6.6.0.02,6.09,13]tetradeca-1(8),2(6),4,9(13),11-pentaen-11-yl]methylidene]indene-1,3-dione
CID 164981130
2-[[14-[(1,3-dioxoinden-2-ylidene)methyl]-10-methyl-3,7,13,17-tetrathia-10-azapentacyclo[9.6.0.02,9.04,8.012,16]heptadeca-1(11),2(9),4(8),5,12(16),14-hexaen-6-yl]methylidene]indene-1,3-dione
CID 164998146
2-[[6-[7-[(1,3-dioxoinden-2-ylidene)methyl]-9,9-dimethylfluoren-2-yl]naphthalen-2-yl]methylidene]indene-1,3-dione
CID 170366098
2-[[10-[(1,3-dioxoinden-2-ylidene)methyl]spiro[3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraene-7,1'-cyclohexane]-4-yl]methylidene]indene-1,3-dione
CID 164759280

Frequently Asked Questions

What is the IUPAC name of 2-[[16-[(1,3-dioxoinden-2-ylidene)methyl]-11,11-dimethyl-5,17-dithiapentacyclo[10.7.0.02,10.04,8.014,18]nonadeca-1(12),2(10),3,6,8,13,15,18-octaen-6-yl]methylidene]indene-1,3-dione?
The IUPAC name of 2-[[16-[(1,3-dioxoinden-2-ylidene)methyl]-11,11-dimethyl-5,17-dithiapentacyclo[10.7.0.02,10.04,8.014,18]nonadeca-1(12),2(10),3,6,8,13,15,18-octaen-6-yl]methylidene]indene-1,3-dione (CID 164977330) is 2-[[16-[(1,3-dioxoinden-2-ylidene)methyl]-11,11-dimethyl-5,17-dithiapentacyclo[10.7.0.02,10.04,8.014,18]nonadeca-1(12),2(10),3,6,8,13,15,18-octaen-6-yl]methylidene]indene-1,3-dione.
What is the SMILES notation for 2-[[16-[(1,3-dioxoinden-2-ylidene)methyl]-11,11-dimethyl-5,17-dithiapentacyclo[10.7.0.02,10.04,8.014,18]nonadeca-1(12),2(10),3,6,8,13,15,18-octaen-6-yl]methylidene]indene-1,3-dione?
The canonical SMILES for 2-[[16-[(1,3-dioxoinden-2-ylidene)methyl]-11,11-dimethyl-5,17-dithiapentacyclo[10.7.0.02,10.04,8.014,18]nonadeca-1(12),2(10),3,6,8,13,15,18-octaen-6-yl]methylidene]indene-1,3-dione is CC1(C)c2cc3cc(C=C4C(=O)c5ccccc5C4=O)sc3cc2-c2cc3sc(C=C4C(=O)c5ccccc5C4=O)cc3cc21.
What is the InChIKey of 2-[[16-[(1,3-dioxoinden-2-ylidene)methyl]-11,11-dimethyl-5,17-dithiapentacyclo[10.7.0.02,10.04,8.014,18]nonadeca-1(12),2(10),3,6,8,13,15,18-octaen-6-yl]methylidene]indene-1,3-dione?
The InChIKey is KCVAHFFOYHKKNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H22O4S2/c1-39(2)31-13-19-11-21(15-29-35(40)23-7-3-4-8-24(23)36(29)41)44-33(19)17-27(31)28-18-34-20(14-32(28)39)12-22(45-34)16-30-37(42)25-9-5-6-10-26(25)38(30)43/h3-18H,1-2H3.
What are the key properties of 2-[[16-[(1,3-dioxoinden-2-ylidene)methyl]-11,11-dimethyl-5,17-dithiapentacyclo[10.7.0.02,10.04,8.014,18]nonadeca-1(12),2(10),3,6,8,13,15,18-octaen-6-yl]methylidene]indene-1,3-dione?
2-[[16-[(1,3-dioxoinden-2-ylidene)methyl]-11,11-dimethyl-5,17-dithiapentacyclo[10.7.0.02,10.04,8.014,18]nonadeca-1(12),2(10),3,6,8,13,15,18-octaen-6-yl]methylidene]indene-1,3-dione has a molecular weight of 618.74 g/mol, XLogP of 9.35, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[16-[(1,3-dioxoinden-2-ylidene)methyl]-11,11-dimethyl-5,17-dithiapentacyclo[10.7.0.02,10.04,8.014,18]nonadeca-1(12),2(10),3,6,8,13,15,18-octaen-6-yl]methylidene]indene-1,3-dione is sourced from PubChem (CID 164977330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).