(Z)-3-[7-benzyl-10-[(E)-2-cyano-2-isocyanoethenyl]-3,11-dithia-7-azatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]-2-isocyanoprop-2-enenitrile;(Z)-3-[10-[(E)-2-cyano-2-isocyanoethenyl]-7-[2,6-di(propan-2-yl)phenyl]-3,11-dithia-7-azatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]-2-isocyanoprop-2-enenitrile;(Z)-3-[10-[(E)-2-cyano-2-isocyanoethenyl]-7-(2-ethylhexyl)-3,11-dithia-7-azatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]-2-isocyanoprop-2-enenitrile;(Z)-3-[10-[(E)-2-cyano-2-isocyanoethenyl]-7-(2,4,6-tritert-butylphenyl)-3,11-dithia-7-azatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]-2-isocyanoprop-2-enenitrile

C109H86N20S8 — CID 159886438

About (Z)-3-[7-benzyl-10-[(E)-2-cyano-2-isocyanoethenyl]-3,11-dithia-7-azatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]-2-isocyanoprop-2-enenitrile;(Z)-3-[10-[(E)-2-cyano-2-isocyanoethenyl]-7-[2,6-di(propan-2-yl)phenyl]-3,11-dithia-7-azatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]-2-isocyanoprop-2-enenitrile;(Z)-3-[10-[(E)-2-cyano-2-isocyanoethenyl]-7-(2-ethylhexyl)-3,11-dithia-7-azatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]-2-isocyanoprop-2-enenitrile;(Z)-3-[10-[(E)-2-cyano-2-isocyanoethenyl]-7-(2,4,6-tritert-butylphenyl)-3,11-dithia-7-azatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]-2-isocyanoprop-2-enenitrile

(Z)-3-[7-benzyl-10-[(E)-2-cyano-2-isocyanoethenyl]-3,11-dithia-7-azatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]-2-isocyanoprop-2-enenitrile;(Z)-3-[10-[(E)-2-cyano-2-isocyanoethenyl]-7-[2,6-di(propan-2-yl)phenyl]-3,11-dithia-7-azatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]-2-isocyanoprop-2-enenitrile;(Z)-3-[10-[(E)-2-cyano-2-isocyanoethenyl]-7-(2-ethylhexyl)-3,11-dithia-7-azatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]-2-isocyanoprop-2-enenitrile;(Z)-3-[10-[(E)-2-cyano-2-isocyanoethenyl]-7-(2,4,6-tritert-butylphenyl)-3,11-dithia-7-azatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]-2-isocyanoprop-2-enenitrile (PubChem CID 159886438) has the molecular formula C109H86N20S8 and a molecular weight of 1932.56 g/mol. Its IUPAC name is (Z)-3-[7-benzyl-10-[(E)-2-cyano-2-isocyanoethenyl]-3,11-dithia-7-azatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]-2-isocyanoprop-2-enenitrile;(Z)-3-[10-[(E)-2-cyano-2-isocyanoethenyl]-7-[2,6-di(propan-2-yl)phenyl]-3,11-dithia-7-azatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]-2-isocyanoprop-2-enenitrile;(Z)-3-[10-[(E)-2-cyano-2-isocyanoethenyl]-7-(2-ethylhexyl)-3,11-dithia-7-azatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]-2-isocyanoprop-2-enenitrile;(Z)-3-[10-[(E)-2-cyano-2-isocyanoethenyl]-7-(2,4,6-tritert-butylphenyl)-3,11-dithia-7-azatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]-2-isocyanoprop-2-enenitrile.

Molecular Properties

• Compound Name: (Z)-3-[7-benzyl-10-[(E)-2-cyano-2-isocyanoethenyl]-3,11-dithia-7-azatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]-2-isocyanoprop-2-enenitrile;(Z)-3-[10-[(E)-2-cyano-2-isocyanoethenyl]-7-[2,6-di(propan-2-yl)phenyl]-3,11-dithia-7-azatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]-2-isocyanoprop-2-enenitrile;(Z)-3-[10-[(E)-2-cyano-2-isocyanoethenyl]-7-(2-ethylhexyl)-3,11-dithia-7-azatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]-2-isocyanoprop-2-enenitrile;(Z)-3-[10-[(E)-2-cyano-2-isocyanoethenyl]-7-(2,4,6-tritert-butylphenyl)-3,11-dithia-7-azatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]-2-isocyanoprop-2-enenitrile
• PubChem CID: 159886438
• Molecular Formula: C109H86N20S8
• Molecular Weight: 1932.56 g/mol
• Exact Mass: 1930.51
• IUPAC Name: (Z)-3-[7-benzyl-10-[(E)-2-cyano-2-isocyanoethenyl]-3,11-dithia-7-azatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]-2-isocyanoprop-2-enenitrile;(Z)-3-[10-[(E)-2-cyano-2-isocyanoethenyl]-7-[2,6-di(propan-2-yl)phenyl]-3,11-dithia-7-azatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]-2-isocyanoprop-2-enenitrile;(Z)-3-[10-[(E)-2-cyano-2-isocyanoethenyl]-7-(2-ethylhexyl)-3,11-dithia-7-azatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]-2-isocyanoprop-2-enenitrile;(Z)-3-[10-[(E)-2-cyano-2-isocyanoethenyl]-7-(2,4,6-tritert-butylphenyl)-3,11-dithia-7-azatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]-2-isocyanoprop-2-enenitrile
• SMILES: [C-]#[N+]/C(C#N)=C\c1cc2c(s1)c1sc(/C=C(\C#N)[N+]#[C-])cc1n2-c1c(C(C)(C)C)cc(C(C)(C)C)cc1C(C)(C)C.[C-]#[N+]/C(C#N)=C\c1cc2c(s1)c1sc(/C=C(\C#N)[N+]#[C-])cc1n2-c1c(C(C)C)cccc1C(C)C.[C-]#[N+]/C(C#N)=C\c1cc2c(s1)c1sc(/C=C(\C#N)[N+]#[C-])cc1n2CC(CC)CCCC.[C-]#[N+]/C(C#N)=C\c1cc2c(s1)c1sc(/C=C(\C#N)[N+]#[C-])cc1n2Cc1ccccc1
• InChI: InChI=1S/C34H33N5S2.C28H21N5S2.C24H21N5S2.C23H11N5S2/c1-32(2,3)20-12-25(33(4,5)6)29(26(13-20)34(7,8)9)39-27-16-23(14-21(18-35)37-10)40-30(27)31-28(39)17-24(41-31)15-22(19-36)38-11;1-16(2)22-8-7-9-23(17(3)4)26(22)33-24-12-20(10-18(14-29)31-5)34-27(24)28-25(33)13-21(35-28)11-19(15-30)32-6;1-5-7-8-16(6-2)15-29-21-11-19(9-17(13-25)27-3)30-23(21)24-22(29)12-20(31-24)10-18(14-26)28-4;1-26-16(12-24)8-18-10-20-22(29-18)23-21(11-19(30-23)9-17(13-25)27-2)28(20)14-15-6-4-3-5-7-15/h12-17H,1-9H3;7-13,16-17H,1-4H3;9-12,16H,5-8,15H2,1-2H3;3-11H,14H2/b21-14-,22-15+;18-10-,19-11+;17-9-,18-10+;16-8-,17-9+
• InChIKey: NUESMSGQZFXTQK-WZTRYKCQSA-N
• XLogP: 33.32
• TPSA: 244.92 Ų
• H-Bond Acceptors: 20
• Rotatable Bonds: 20
• Heavy Atoms: 137
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1932.56
LogP ≤ 5	33.32
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	20

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'dyes5A(27)', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (Z)-3-[7-benzyl-10-[(E)-2-cyano-2-isocyanoethenyl]-3,11-dithia-7-azatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]-2-isocyanoprop-2-enenitrile;(Z)-3-[10-[(E)-2-cyano-2-isocyanoethenyl]-7-[2,6-di(propan-2-yl)phenyl]-3,11-dithia-7-azatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]-2-isocyanoprop-2-enenitrile;(Z)-3-[10-[(E)-2-cyano-2-isocyanoethenyl]-7-(2-ethylhexyl)-3,11-dithia-7-azatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]-2-isocyanoprop-2-enenitrile;(Z)-3-[10-[(E)-2-cyano-2-isocyanoethenyl]-7-(2,4,6-tritert-butylphenyl)-3,11-dithia-7-azatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]-2-isocyanoprop-2-enenitrile?

The IUPAC name of (Z)-3-[7-benzyl-10-[(E)-2-cyano-2-isocyanoethenyl]-3,11-dithia-7-azatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]-2-isocyanoprop-2-enenitrile;(Z)-3-[10-[(E)-2-cyano-2-isocyanoethenyl]-7-[2,6-di(propan-2-yl)phenyl]-3,11-dithia-7-azatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]-2-isocyanoprop-2-enenitrile;(Z)-3-[10-[(E)-2-cyano-2-isocyanoethenyl]-7-(2-ethylhexyl)-3,11-dithia-7-azatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]-2-isocyanoprop-2-enenitrile;(Z)-3-[10-[(E)-2-cyano-2-isocyanoethenyl]-7-(2,4,6-tritert-butylphenyl)-3,11-dithia-7-azatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]-2-isocyanoprop-2-enenitrile (CID 159886438) is (Z)-3-[7-benzyl-10-[(E)-2-cyano-2-isocyanoethenyl]-3,11-dithia-7-azatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]-2-isocyanoprop-2-enenitrile;(Z)-3-[10-[(E)-2-cyano-2-isocyanoethenyl]-7-[2,6-di(propan-2-yl)phenyl]-3,11-dithia-7-azatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]-2-isocyanoprop-2-enenitrile;(Z)-3-[10-[(E)-2-cyano-2-isocyanoethenyl]-7-(2-ethylhexyl)-3,11-dithia-7-azatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]-2-isocyanoprop-2-enenitrile;(Z)-3-[10-[(E)-2-cyano-2-isocyanoethenyl]-7-(2,4,6-tritert-butylphenyl)-3,11-dithia-7-azatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]-2-isocyanoprop-2-enenitrile.

What is the SMILES notation for (Z)-3-[7-benzyl-10-[(E)-2-cyano-2-isocyanoethenyl]-3,11-dithia-7-azatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]-2-isocyanoprop-2-enenitrile;(Z)-3-[10-[(E)-2-cyano-2-isocyanoethenyl]-7-[2,6-di(propan-2-yl)phenyl]-3,11-dithia-7-azatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]-2-isocyanoprop-2-enenitrile;(Z)-3-[10-[(E)-2-cyano-2-isocyanoethenyl]-7-(2-ethylhexyl)-3,11-dithia-7-azatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]-2-isocyanoprop-2-enenitrile;(Z)-3-[10-[(E)-2-cyano-2-isocyanoethenyl]-7-(2,4,6-tritert-butylphenyl)-3,11-dithia-7-azatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]-2-isocyanoprop-2-enenitrile?

The canonical SMILES for (Z)-3-[7-benzyl-10-[(E)-2-cyano-2-isocyanoethenyl]-3,11-dithia-7-azatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]-2-isocyanoprop-2-enenitrile;(Z)-3-[10-[(E)-2-cyano-2-isocyanoethenyl]-7-[2,6-di(propan-2-yl)phenyl]-3,11-dithia-7-azatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]-2-isocyanoprop-2-enenitrile;(Z)-3-[10-[(E)-2-cyano-2-isocyanoethenyl]-7-(2-ethylhexyl)-3,11-dithia-7-azatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]-2-isocyanoprop-2-enenitrile;(Z)-3-[10-[(E)-2-cyano-2-isocyanoethenyl]-7-(2,4,6-tritert-butylphenyl)-3,11-dithia-7-azatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]-2-isocyanoprop-2-enenitrile is [C-]#[N+]/C(C#N)=C\c1cc2c(s1)c1sc(/C=C(\C#N)[N+]#[C-])cc1n2-c1c(C(C)(C)C)cc(C(C)(C)C)cc1C(C)(C)C.[C-]#[N+]/C(C#N)=C\c1cc2c(s1)c1sc(/C=C(\C#N)[N+]#[C-])cc1n2-c1c(C(C)C)cccc1C(C)C.[C-]#[N+]/C(C#N)=C\c1cc2c(s1)c1sc(/C=C(\C#N)[N+]#[C-])cc1n2CC(CC)CCCC.[C-]#[N+]/C(C#N)=C\c1cc2c(s1)c1sc(/C=C(\C#N)[N+]#[C-])cc1n2Cc1ccccc1.

What is the InChIKey of (Z)-3-[7-benzyl-10-[(E)-2-cyano-2-isocyanoethenyl]-3,11-dithia-7-azatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]-2-isocyanoprop-2-enenitrile;(Z)-3-[10-[(E)-2-cyano-2-isocyanoethenyl]-7-[2,6-di(propan-2-yl)phenyl]-3,11-dithia-7-azatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]-2-isocyanoprop-2-enenitrile;(Z)-3-[10-[(E)-2-cyano-2-isocyanoethenyl]-7-(2-ethylhexyl)-3,11-dithia-7-azatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]-2-isocyanoprop-2-enenitrile;(Z)-3-[10-[(E)-2-cyano-2-isocyanoethenyl]-7-(2,4,6-tritert-butylphenyl)-3,11-dithia-7-azatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]-2-isocyanoprop-2-enenitrile?

The InChIKey is NUESMSGQZFXTQK-WZTRYKCQSA-N. The full InChI is InChI=1S/C34H33N5S2.C28H21N5S2.C24H21N5S2.C23H11N5S2/c1-32(2,3)20-12-25(33(4,5)6)29(26(13-20)34(7,8)9)39-27-16-23(14-21(18-35)37-10)40-30(27)31-28(39)17-24(41-31)15-22(19-36)38-11;1-16(2)22-8-7-9-23(17(3)4)26(22)33-24-12-20(10-18(14-29)31-5)34-27(24)28-25(33)13-21(35-28)11-19(15-30)32-6;1-5-7-8-16(6-2)15-29-21-11-19(9-17(13-25)27-3)30-23(21)24-22(29)12-20(31-24)10-18(14-26)28-4;1-26-16(12-24)8-18-10-20-22(29-18)23-21(11-19(30-23)9-17(13-25)27-2)28(20)14-15-6-4-3-5-7-15/h12-17H,1-9H3;7-13,16-17H,1-4H3;9-12,16H,5-8,15H2,1-2H3;3-11H,14H2/b21-14-,22-15+;18-10-,19-11+;17-9-,18-10+;16-8-,17-9+.

What are the key properties of (Z)-3-[7-benzyl-10-[(E)-2-cyano-2-isocyanoethenyl]-3,11-dithia-7-azatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]-2-isocyanoprop-2-enenitrile;(Z)-3-[10-[(E)-2-cyano-2-isocyanoethenyl]-7-[2,6-di(propan-2-yl)phenyl]-3,11-dithia-7-azatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]-2-isocyanoprop-2-enenitrile;(Z)-3-[10-[(E)-2-cyano-2-isocyanoethenyl]-7-(2-ethylhexyl)-3,11-dithia-7-azatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]-2-isocyanoprop-2-enenitrile;(Z)-3-[10-[(E)-2-cyano-2-isocyanoethenyl]-7-(2,4,6-tritert-butylphenyl)-3,11-dithia-7-azatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]-2-isocyanoprop-2-enenitrile?

(Z)-3-[7-benzyl-10-[(E)-2-cyano-2-isocyanoethenyl]-3,11-dithia-7-azatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]-2-isocyanoprop-2-enenitrile;(Z)-3-[10-[(E)-2-cyano-2-isocyanoethenyl]-7-[2,6-di(propan-2-yl)phenyl]-3,11-dithia-7-azatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]-2-isocyanoprop-2-enenitrile;(Z)-3-[10-[(E)-2-cyano-2-isocyanoethenyl]-7-(2-ethylhexyl)-3,11-dithia-7-azatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]-2-isocyanoprop-2-enenitrile;(Z)-3-[10-[(E)-2-cyano-2-isocyanoethenyl]-7-(2,4,6-tritert-butylphenyl)-3,11-dithia-7-azatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]-2-isocyanoprop-2-enenitrile has a molecular weight of 1932.56 g/mol, XLogP of 33.32, 20 rotatable bonds, 0 hydrogen bond donors, and 20 hydrogen bond acceptors.

Where does this data come from?

All data for (Z)-3-[7-benzyl-10-[(E)-2-cyano-2-isocyanoethenyl]-3,11-dithia-7-azatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]-2-isocyanoprop-2-enenitrile;(Z)-3-[10-[(E)-2-cyano-2-isocyanoethenyl]-7-[2,6-di(propan-2-yl)phenyl]-3,11-dithia-7-azatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]-2-isocyanoprop-2-enenitrile;(Z)-3-[10-[(E)-2-cyano-2-isocyanoethenyl]-7-(2-ethylhexyl)-3,11-dithia-7-azatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]-2-isocyanoprop-2-enenitrile;(Z)-3-[10-[(E)-2-cyano-2-isocyanoethenyl]-7-(2,4,6-tritert-butylphenyl)-3,11-dithia-7-azatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]-2-isocyanoprop-2-enenitrile is sourced from PubChem (CID 159886438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).