(3E,5Z)-3,5-bis[cyano(isocyano)methylidene]-2,6-difluoro-7-isocyano-4,8-bis[3-(trifluoromethoxy)phenyl]-s-indacene-1-carbonitrile;(3E,5Z)-3,5-bis[cyano(isocyano)methylidene]-2,6-difluoro-7-isocyano-4,8-dipyridin-2-yl-s-indacene-1-carbonitrile;(3Z,5Z)-3-(cyanomethylidene)-7-isocyano-5-(isocyanomethylidene)-2,6-bis[4-[(2-methylpropan-2-yl)oxy]phenyl]-s-indacene-1-carbonitrile

C102H46F10N18O4 — CID 165084332

About (3E,5Z)-3,5-bis[cyano(isocyano)methylidene]-2,6-difluoro-7-isocyano-4,8-bis[3-(trifluoromethoxy)phenyl]-s-indacene-1-carbonitrile;(3E,5Z)-3,5-bis[cyano(isocyano)methylidene]-2,6-difluoro-7-isocyano-4,8-dipyridin-2-yl-s-indacene-1-carbonitrile;(3Z,5Z)-3-(cyanomethylidene)-7-isocyano-5-(isocyanomethylidene)-2,6-bis[4-[(2-methylpropan-2-yl)oxy]phenyl]-s-indacene-1-carbonitrile

(3E,5Z)-3,5-bis[cyano(isocyano)methylidene]-2,6-difluoro-7-isocyano-4,8-bis[3-(trifluoromethoxy)phenyl]-s-indacene-1-carbonitrile;(3E,5Z)-3,5-bis[cyano(isocyano)methylidene]-2,6-difluoro-7-isocyano-4,8-dipyridin-2-yl-s-indacene-1-carbonitrile;(3Z,5Z)-3-(cyanomethylidene)-7-isocyano-5-(isocyanomethylidene)-2,6-bis[4-[(2-methylpropan-2-yl)oxy]phenyl]-s-indacene-1-carbonitrile (PubChem CID 165084332) has the molecular formula C102H46F10N18O4 and a molecular weight of 1777.59 g/mol. Its IUPAC name is (3E,5Z)-3,5-bis[cyano(isocyano)methylidene]-2,6-difluoro-7-isocyano-4,8-bis[3-(trifluoromethoxy)phenyl]-s-indacene-1-carbonitrile;(3E,5Z)-3,5-bis[cyano(isocyano)methylidene]-2,6-difluoro-7-isocyano-4,8-dipyridin-2-yl-s-indacene-1-carbonitrile;(3Z,5Z)-3-(cyanomethylidene)-7-isocyano-5-(isocyanomethylidene)-2,6-bis[4-[(2-methylpropan-2-yl)oxy]phenyl]-s-indacene-1-carbonitrile.

Molecular Properties

• Compound Name: (3E,5Z)-3,5-bis[cyano(isocyano)methylidene]-2,6-difluoro-7-isocyano-4,8-bis[3-(trifluoromethoxy)phenyl]-s-indacene-1-carbonitrile;(3E,5Z)-3,5-bis[cyano(isocyano)methylidene]-2,6-difluoro-7-isocyano-4,8-dipyridin-2-yl-s-indacene-1-carbonitrile;(3Z,5Z)-3-(cyanomethylidene)-7-isocyano-5-(isocyanomethylidene)-2,6-bis[4-[(2-methylpropan-2-yl)oxy]phenyl]-s-indacene-1-carbonitrile
• PubChem CID: 165084332
• Molecular Formula: C102H46F10N18O4
• Molecular Weight: 1777.59 g/mol
• Exact Mass: 1776.38
• IUPAC Name: (3E,5Z)-3,5-bis[cyano(isocyano)methylidene]-2,6-difluoro-7-isocyano-4,8-bis[3-(trifluoromethoxy)phenyl]-s-indacene-1-carbonitrile;(3E,5Z)-3,5-bis[cyano(isocyano)methylidene]-2,6-difluoro-7-isocyano-4,8-dipyridin-2-yl-s-indacene-1-carbonitrile;(3Z,5Z)-3-(cyanomethylidene)-7-isocyano-5-(isocyanomethylidene)-2,6-bis[4-[(2-methylpropan-2-yl)oxy]phenyl]-s-indacene-1-carbonitrile
• SMILES: [C-]#[N+]/C=C1\C(c2ccc(OC(C)(C)C)cc2)=C([N+]#[C-])c2cc3c(cc21)/C(=C/C#N)C(c1ccc(OC(C)(C)C)cc1)=C3C#N.[C-]#[N+]C1=C(F)/C(=C(/C#N)[N+]#[C-])c2c1c(-c1cccc(OC(F)(F)F)c1)c1c(c2-c2cccc(OC(F)(F)F)c2)/C(=C(/C#N)[N+]#[C-])C(F)=C1C#N.[C-]#[N+]C1=C(F)/C(=C(/C#N)[N+]#[C-])c2c1c(-c1ccccn1)c1c(c2-c2ccccn2)/C(=C(/C#N)[N+]#[C-])C(F)=C1C#N
• InChI: InChI=1S/C38H30N4O2.C34H8F8N6O2.C30H8F2N8/c1-37(2,3)43-25-13-9-23(10-14-25)34-27(17-18-39)28-19-30-31(20-29(28)32(34)21-40)36(42-8)35(33(30)22-41-7)24-11-15-26(16-12-24)44-38(4,5)6;1-46-20(13-44)25-27-23(16-7-5-9-18(11-16)50-34(40,41)42)28-26(21(14-45)47-2)31(36)32(48-3)29(28)22(24(27)19(12-43)30(25)35)15-6-4-8-17(10-15)49-33(37,38)39;1-36-18(13-34)23-25-20(15(12-33)28(23)31)21(16-8-4-6-10-39-16)27-26(22(25)17-9-5-7-11-40-17)24(19(14-35)37-2)29(32)30(27)38-3/h9-17,19-20,22H,1-6H3;4-11H;4-11H/b27-17-,33-22-;25-20+,26-21-;23-18+,24-19-
• InChIKey: VQDBVXYGERLOQD-HRFWPJOPSA-N
• XLogP: 26.28
• TPSA: 287.90 Ų
• H-Bond Acceptors: 14
• Rotatable Bonds: 10
• Heavy Atoms: 134
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1777.59
LogP ≤ 5	26.28
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'stilbene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (3E,5Z)-3,5-bis[cyano(isocyano)methylidene]-2,6-difluoro-7-isocyano-4,8-bis[3-(trifluoromethoxy)phenyl]-s-indacene-1-carbonitrile;(3E,5Z)-3,5-bis[cyano(isocyano)methylidene]-2,6-difluoro-7-isocyano-4,8-dipyridin-2-yl-s-indacene-1-carbonitrile;(3Z,5Z)-3-(cyanomethylidene)-7-isocyano-5-(isocyanomethylidene)-2,6-bis[4-[(2-methylpropan-2-yl)oxy]phenyl]-s-indacene-1-carbonitrile?

The IUPAC name of (3E,5Z)-3,5-bis[cyano(isocyano)methylidene]-2,6-difluoro-7-isocyano-4,8-bis[3-(trifluoromethoxy)phenyl]-s-indacene-1-carbonitrile;(3E,5Z)-3,5-bis[cyano(isocyano)methylidene]-2,6-difluoro-7-isocyano-4,8-dipyridin-2-yl-s-indacene-1-carbonitrile;(3Z,5Z)-3-(cyanomethylidene)-7-isocyano-5-(isocyanomethylidene)-2,6-bis[4-[(2-methylpropan-2-yl)oxy]phenyl]-s-indacene-1-carbonitrile (CID 165084332) is (3E,5Z)-3,5-bis[cyano(isocyano)methylidene]-2,6-difluoro-7-isocyano-4,8-bis[3-(trifluoromethoxy)phenyl]-s-indacene-1-carbonitrile;(3E,5Z)-3,5-bis[cyano(isocyano)methylidene]-2,6-difluoro-7-isocyano-4,8-dipyridin-2-yl-s-indacene-1-carbonitrile;(3Z,5Z)-3-(cyanomethylidene)-7-isocyano-5-(isocyanomethylidene)-2,6-bis[4-[(2-methylpropan-2-yl)oxy]phenyl]-s-indacene-1-carbonitrile.

What is the SMILES notation for (3E,5Z)-3,5-bis[cyano(isocyano)methylidene]-2,6-difluoro-7-isocyano-4,8-bis[3-(trifluoromethoxy)phenyl]-s-indacene-1-carbonitrile;(3E,5Z)-3,5-bis[cyano(isocyano)methylidene]-2,6-difluoro-7-isocyano-4,8-dipyridin-2-yl-s-indacene-1-carbonitrile;(3Z,5Z)-3-(cyanomethylidene)-7-isocyano-5-(isocyanomethylidene)-2,6-bis[4-[(2-methylpropan-2-yl)oxy]phenyl]-s-indacene-1-carbonitrile?

The canonical SMILES for (3E,5Z)-3,5-bis[cyano(isocyano)methylidene]-2,6-difluoro-7-isocyano-4,8-bis[3-(trifluoromethoxy)phenyl]-s-indacene-1-carbonitrile;(3E,5Z)-3,5-bis[cyano(isocyano)methylidene]-2,6-difluoro-7-isocyano-4,8-dipyridin-2-yl-s-indacene-1-carbonitrile;(3Z,5Z)-3-(cyanomethylidene)-7-isocyano-5-(isocyanomethylidene)-2,6-bis[4-[(2-methylpropan-2-yl)oxy]phenyl]-s-indacene-1-carbonitrile is [C-]#[N+]/C=C1\C(c2ccc(OC(C)(C)C)cc2)=C([N+]#[C-])c2cc3c(cc21)/C(=C/C#N)C(c1ccc(OC(C)(C)C)cc1)=C3C#N.[C-]#[N+]C1=C(F)/C(=C(/C#N)[N+]#[C-])c2c1c(-c1cccc(OC(F)(F)F)c1)c1c(c2-c2cccc(OC(F)(F)F)c2)/C(=C(/C#N)[N+]#[C-])C(F)=C1C#N.[C-]#[N+]C1=C(F)/C(=C(/C#N)[N+]#[C-])c2c1c(-c1ccccn1)c1c(c2-c2ccccn2)/C(=C(/C#N)[N+]#[C-])C(F)=C1C#N.

What is the InChIKey of (3E,5Z)-3,5-bis[cyano(isocyano)methylidene]-2,6-difluoro-7-isocyano-4,8-bis[3-(trifluoromethoxy)phenyl]-s-indacene-1-carbonitrile;(3E,5Z)-3,5-bis[cyano(isocyano)methylidene]-2,6-difluoro-7-isocyano-4,8-dipyridin-2-yl-s-indacene-1-carbonitrile;(3Z,5Z)-3-(cyanomethylidene)-7-isocyano-5-(isocyanomethylidene)-2,6-bis[4-[(2-methylpropan-2-yl)oxy]phenyl]-s-indacene-1-carbonitrile?

The InChIKey is VQDBVXYGERLOQD-HRFWPJOPSA-N. The full InChI is InChI=1S/C38H30N4O2.C34H8F8N6O2.C30H8F2N8/c1-37(2,3)43-25-13-9-23(10-14-25)34-27(17-18-39)28-19-30-31(20-29(28)32(34)21-40)36(42-8)35(33(30)22-41-7)24-11-15-26(16-12-24)44-38(4,5)6;1-46-20(13-44)25-27-23(16-7-5-9-18(11-16)50-34(40,41)42)28-26(21(14-45)47-2)31(36)32(48-3)29(28)22(24(27)19(12-43)30(25)35)15-6-4-8-17(10-15)49-33(37,38)39;1-36-18(13-34)23-25-20(15(12-33)28(23)31)21(16-8-4-6-10-39-16)27-26(22(25)17-9-5-7-11-40-17)24(19(14-35)37-2)29(32)30(27)38-3/h9-17,19-20,22H,1-6H3;4-11H;4-11H/b27-17-,33-22-;25-20+,26-21-;23-18+,24-19-.

What are the key properties of (3E,5Z)-3,5-bis[cyano(isocyano)methylidene]-2,6-difluoro-7-isocyano-4,8-bis[3-(trifluoromethoxy)phenyl]-s-indacene-1-carbonitrile;(3E,5Z)-3,5-bis[cyano(isocyano)methylidene]-2,6-difluoro-7-isocyano-4,8-dipyridin-2-yl-s-indacene-1-carbonitrile;(3Z,5Z)-3-(cyanomethylidene)-7-isocyano-5-(isocyanomethylidene)-2,6-bis[4-[(2-methylpropan-2-yl)oxy]phenyl]-s-indacene-1-carbonitrile?

(3E,5Z)-3,5-bis[cyano(isocyano)methylidene]-2,6-difluoro-7-isocyano-4,8-bis[3-(trifluoromethoxy)phenyl]-s-indacene-1-carbonitrile;(3E,5Z)-3,5-bis[cyano(isocyano)methylidene]-2,6-difluoro-7-isocyano-4,8-dipyridin-2-yl-s-indacene-1-carbonitrile;(3Z,5Z)-3-(cyanomethylidene)-7-isocyano-5-(isocyanomethylidene)-2,6-bis[4-[(2-methylpropan-2-yl)oxy]phenyl]-s-indacene-1-carbonitrile has a molecular weight of 1777.59 g/mol, XLogP of 26.28, 10 rotatable bonds, 0 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for (3E,5Z)-3,5-bis[cyano(isocyano)methylidene]-2,6-difluoro-7-isocyano-4,8-bis[3-(trifluoromethoxy)phenyl]-s-indacene-1-carbonitrile;(3E,5Z)-3,5-bis[cyano(isocyano)methylidene]-2,6-difluoro-7-isocyano-4,8-dipyridin-2-yl-s-indacene-1-carbonitrile;(3Z,5Z)-3-(cyanomethylidene)-7-isocyano-5-(isocyanomethylidene)-2,6-bis[4-[(2-methylpropan-2-yl)oxy]phenyl]-s-indacene-1-carbonitrile is sourced from PubChem (CID 165084332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).