(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

C40H26O4S2 — CID 164953672

IUPAC(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
SMILESCC1(C)c2cc3c(cc2-c2sc(/C=C4\C(=O)C(=O)c5ccccc54)cc21)C(C)(C)c1cc(/C=C2\C(=O)C(=O)c4ccccc42)sc1-3
InChIInChI=1S/C40H26O4S2/c1-39(2)29-17-28-30(18-27(29)37-31(39)15-19(45-37)13-25-21-9-5-7-11-23(21)33(41)35(25)43)40(3,4)32-16-20(46-38(28)32)14-26-22-10-6-8-12-24(22)34(42)36(26)44/h5-18H,1-4H3/b25-13-,26-14-
InChIKeyJEJWDGBIYKVFFZ-WFBNZKAHSA-N
MW634.78 g/mol
LogP9.03
Rot. Bonds2

About (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

(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 (PubChem CID 164953672) has the molecular formula C40H26O4S2 and a molecular weight of 634.78 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID164953672
Molecular FormulaC40H26O4S2
Molecular Weight634.78 g/mol
Exact Mass634.13
IUPAC Name(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
SMILESCC1(C)c2cc3c(cc2-c2sc(/C=C4\C(=O)C(=O)c5ccccc54)cc21)C(C)(C)c1cc(/C=C2\C(=O)C(=O)c4ccccc42)sc1-3
InChIInChI=1S/C40H26O4S2/c1-39(2)29-17-28-30(18-27(29)37-31(39)15-19(45-37)13-25-21-9-5-7-11-23(21)33(41)35(25)43)40(3,4)32-16-20(46-38(28)32)14-26-22-10-6-8-12-24(22)34(42)36(26)44/h5-18H,1-4H3/b25-13-,26-14-
InChIKeyJEJWDGBIYKVFFZ-WFBNZKAHSA-N
XLogP9.03
TPSA68.28 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500634.78
LogP ≤ 59.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze (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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CC1(C)c2cc3c(cc2-c2sc(/C=C4\C(=O)C(=O)c5ccccc54)cc21)C(C)(C)c1cc(/C=C2\C(=O)C(=O)c4ccccc42)sc1-3.
What is the InChIKey of (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?
The InChIKey is JEJWDGBIYKVFFZ-WFBNZKAHSA-N. The full InChI is InChI=1S/C40H26O4S2/c1-39(2)29-17-28-30(18-27(29)37-31(39)15-19(45-37)13-25-21-9-5-7-11-23(21)33(41)35(25)43)40(3,4)32-16-20(46-38(28)32)14-26-22-10-6-8-12-24(22)34(42)36(26)44/h5-18H,1-4H3/b25-13-,26-14-.
What are the key properties of (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?
(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 has a molecular weight of 634.78 g/mol, XLogP of 9.03, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 164953672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).