2-[[14-[(5,6-diisocyano-1,3-dioxoinden-2-ylidene)methyl]spiro[3,7,10,17-tetrathiapentacyclo[9.6.0.02,9.04,8.012,16]heptadeca-1(11),2(9),4(8),5,12(16),14-hexaene-13,1'-cyclohexane]-6-yl]methylidene]-1,3-dioxoindene-5,6-dicarbonitrile

C42H18N4O4S4 — CID 164759500

IUPAC2-[[14-[(5,6-diisocyano-1,3-dioxoinden-2-ylidene)methyl]spiro[3,7,10,17-tetrathiapentacyclo[9.6.0.02,9.04,8.012,16]heptadeca-1(11),2(9),4(8),5,12(16),14-hexaene-13,1'-cyclohexane]-6-yl]methylidene]-1,3-dioxoindene-5,6-dicarbonitrile
SMILES[C-]#[N+]c1cc2c(cc1[N+]#[C-])C(=O)C(=CC1=Cc3sc4c(sc5c6sc(C=C7C(=O)c8cc(C#N)c(C#N)cc8C7=O)cc6sc45)c3C13CCCCC3)C2=O
InChIInChI=1S/C42H18N4O4S4/c1-45-28-14-24-25(15-29(28)46-2)36(50)26(35(24)49)10-20-11-30-32(42(20)6-4-3-5-7-42)38-40(52-30)41-39(54-38)37-31(53-41)13-21(51-37)12-27-33(47)22-8-18(16-43)19(17-44)9-23(22)34(27)48/h8-15H,3-7H2
InChIKeyWCMAKFDYZBHQKF-UHFFFAOYSA-N
MW770.90 g/mol
LogP11.30
Rot. Bonds2

About 2-[[14-[(5,6-diisocyano-1,3-dioxoinden-2-ylidene)methyl]spiro[3,7,10,17-tetrathiapentacyclo[9.6.0.02,9.04,8.012,16]heptadeca-1(11),2(9),4(8),5,12(16),14-hexaene-13,1'-cyclohexane]-6-yl]methylidene]-1,3-dioxoindene-5,6-dicarbonitrile

2-[[14-[(5,6-diisocyano-1,3-dioxoinden-2-ylidene)methyl]spiro[3,7,10,17-tetrathiapentacyclo[9.6.0.02,9.04,8.012,16]heptadeca-1(11),2(9),4(8),5,12(16),14-hexaene-13,1'-cyclohexane]-6-yl]methylidene]-1,3-dioxoindene-5,6-dicarbonitrile (PubChem CID 164759500) has the molecular formula C42H18N4O4S4 and a molecular weight of 770.90 g/mol. Its IUPAC name is 2-[[14-[(5,6-diisocyano-1,3-dioxoinden-2-ylidene)methyl]spiro[3,7,10,17-tetrathiapentacyclo[9.6.0.02,9.04,8.012,16]heptadeca-1(11),2(9),4(8),5,12(16),14-hexaene-13,1'-cyclohexane]-6-yl]methylidene]-1,3-dioxoindene-5,6-dicarbonitrile.

Molecular Properties

Compound Name2-[[14-[(5,6-diisocyano-1,3-dioxoinden-2-ylidene)methyl]spiro[3,7,10,17-tetrathiapentacyclo[9.6.0.02,9.04,8.012,16]heptadeca-1(11),2(9),4(8),5,12(16),14-hexaene-13,1'-cyclohexane]-6-yl]methylidene]-1,3-dioxoindene-5,6-dicarbonitrile
PubChem CID164759500
Molecular FormulaC42H18N4O4S4
Molecular Weight770.90 g/mol
Exact Mass770.02
IUPAC Name2-[[14-[(5,6-diisocyano-1,3-dioxoinden-2-ylidene)methyl]spiro[3,7,10,17-tetrathiapentacyclo[9.6.0.02,9.04,8.012,16]heptadeca-1(11),2(9),4(8),5,12(16),14-hexaene-13,1'-cyclohexane]-6-yl]methylidene]-1,3-dioxoindene-5,6-dicarbonitrile
SMILES[C-]#[N+]c1cc2c(cc1[N+]#[C-])C(=O)C(=CC1=Cc3sc4c(sc5c6sc(C=C7C(=O)c8cc(C#N)c(C#N)cc8C7=O)cc6sc45)c3C13CCCCC3)C2=O
InChIInChI=1S/C42H18N4O4S4/c1-45-28-14-24-25(15-29(28)46-2)36(50)26(35(24)49)10-20-11-30-32(42(20)6-4-3-5-7-42)38-40(52-30)41-39(54-38)37-31(53-41)13-21(51-37)12-27-33(47)22-8-18(16-43)19(17-44)9-23(22)34(27)48/h8-15H,3-7H2
InChIKeyWCMAKFDYZBHQKF-UHFFFAOYSA-N
XLogP11.30
TPSA124.58 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds2
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500770.90
LogP ≤ 511.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze 2-[[14-[(5,6-diisocyano-1,3-dioxoinden-2-ylidene)methyl]spiro[3,7,10,17-tetrathiapentacyclo[9.6.0.02,9.04,8.012,16]heptadeca-1(11),2(9),4(8),5,12(16),14-hexaene-13,1'-cyclohexane]-6-yl]methylidene]-1,3-dioxoindene-5,6-dicarbonitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[[14-[(5,6-diisocyano-1,3-dioxoinden-2-ylidene)methyl]spiro[3,7,10,17-tetrathiapentacyclo[9.6.0.02,9.04,8.012,16]heptadeca-1(11),2(9),4(8),5,12(16),14-hexaene-13,1'-cyclohexane]-6-yl]methylidene]-1,3-dioxoindene-5,6-dicarbonitrile?
The IUPAC name of 2-[[14-[(5,6-diisocyano-1,3-dioxoinden-2-ylidene)methyl]spiro[3,7,10,17-tetrathiapentacyclo[9.6.0.02,9.04,8.012,16]heptadeca-1(11),2(9),4(8),5,12(16),14-hexaene-13,1'-cyclohexane]-6-yl]methylidene]-1,3-dioxoindene-5,6-dicarbonitrile (CID 164759500) is 2-[[14-[(5,6-diisocyano-1,3-dioxoinden-2-ylidene)methyl]spiro[3,7,10,17-tetrathiapentacyclo[9.6.0.02,9.04,8.012,16]heptadeca-1(11),2(9),4(8),5,12(16),14-hexaene-13,1'-cyclohexane]-6-yl]methylidene]-1,3-dioxoindene-5,6-dicarbonitrile.
What is the SMILES notation for 2-[[14-[(5,6-diisocyano-1,3-dioxoinden-2-ylidene)methyl]spiro[3,7,10,17-tetrathiapentacyclo[9.6.0.02,9.04,8.012,16]heptadeca-1(11),2(9),4(8),5,12(16),14-hexaene-13,1'-cyclohexane]-6-yl]methylidene]-1,3-dioxoindene-5,6-dicarbonitrile?
The canonical SMILES for 2-[[14-[(5,6-diisocyano-1,3-dioxoinden-2-ylidene)methyl]spiro[3,7,10,17-tetrathiapentacyclo[9.6.0.02,9.04,8.012,16]heptadeca-1(11),2(9),4(8),5,12(16),14-hexaene-13,1'-cyclohexane]-6-yl]methylidene]-1,3-dioxoindene-5,6-dicarbonitrile is [C-]#[N+]c1cc2c(cc1[N+]#[C-])C(=O)C(=CC1=Cc3sc4c(sc5c6sc(C=C7C(=O)c8cc(C#N)c(C#N)cc8C7=O)cc6sc45)c3C13CCCCC3)C2=O.
What is the InChIKey of 2-[[14-[(5,6-diisocyano-1,3-dioxoinden-2-ylidene)methyl]spiro[3,7,10,17-tetrathiapentacyclo[9.6.0.02,9.04,8.012,16]heptadeca-1(11),2(9),4(8),5,12(16),14-hexaene-13,1'-cyclohexane]-6-yl]methylidene]-1,3-dioxoindene-5,6-dicarbonitrile?
The InChIKey is WCMAKFDYZBHQKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H18N4O4S4/c1-45-28-14-24-25(15-29(28)46-2)36(50)26(35(24)49)10-20-11-30-32(42(20)6-4-3-5-7-42)38-40(52-30)41-39(54-38)37-31(53-41)13-21(51-37)12-27-33(47)22-8-18(16-43)19(17-44)9-23(22)34(27)48/h8-15H,3-7H2.
What are the key properties of 2-[[14-[(5,6-diisocyano-1,3-dioxoinden-2-ylidene)methyl]spiro[3,7,10,17-tetrathiapentacyclo[9.6.0.02,9.04,8.012,16]heptadeca-1(11),2(9),4(8),5,12(16),14-hexaene-13,1'-cyclohexane]-6-yl]methylidene]-1,3-dioxoindene-5,6-dicarbonitrile?
2-[[14-[(5,6-diisocyano-1,3-dioxoinden-2-ylidene)methyl]spiro[3,7,10,17-tetrathiapentacyclo[9.6.0.02,9.04,8.012,16]heptadeca-1(11),2(9),4(8),5,12(16),14-hexaene-13,1'-cyclohexane]-6-yl]methylidene]-1,3-dioxoindene-5,6-dicarbonitrile has a molecular weight of 770.90 g/mol, XLogP of 11.30, 2 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[14-[(5,6-diisocyano-1,3-dioxoinden-2-ylidene)methyl]spiro[3,7,10,17-tetrathiapentacyclo[9.6.0.02,9.04,8.012,16]heptadeca-1(11),2(9),4(8),5,12(16),14-hexaene-13,1'-cyclohexane]-6-yl]methylidene]-1,3-dioxoindene-5,6-dicarbonitrile is sourced from PubChem (CID 164759500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).