(2Z)-2-[(10E)-10-[cyano(isocyano)methylidene]-2,8-dithiophen-2-ylindeno[2,1-b]fluoren-12-ylidene]-2-isocyanoacetonitrile;(2E)-2-[(18Z)-18-[cyano(isocyano)methylidene]-23-methyl-14-heptacyclo[15.11.0.03,15.04,13.05,10.019,28.022,27]octacosa-1(17),2,4(13),5,7,9,11,15,19(28),20,22,24,26-tridecaenylidene]-2-isocyanoacetonitrile;(2Z)-2-[(14E)-14-[cyano(isocyano)methylidene]-7-methyl-17-(trifluoromethoxy)-5,19-diazapentacyclo[11.7.0.03,11.04,9.015,20]icosa-1(13),2,4(9),5,7,11,15(20),16,18-nonaen-10-ylidene]-2-isocyanoacetonitrile;(2E)-2-[(10Z)-10-[cyano(isocyano)methylidene]-2-methyl-8-(trifluoromethoxy)-5-[4-(trifluoromethoxy)phenyl]indeno[2,1-b]fluoren-12-ylidene]-2-isocyanoacetonitrile

C130H53F9N18O3S2 — CID 159605164

About (2Z)-2-[(10E)-10-[cyano(isocyano)methylidene]-2,8-dithiophen-2-ylindeno[2,1-b]fluoren-12-ylidene]-2-isocyanoacetonitrile;(2E)-2-[(18Z)-18-[cyano(isocyano)methylidene]-23-methyl-14-heptacyclo[15.11.0.03,15.04,13.05,10.019,28.022,27]octacosa-1(17),2,4(13),5,7,9,11,15,19(28),20,22,24,26-tridecaenylidene]-2-isocyanoacetonitrile;(2Z)-2-[(14E)-14-[cyano(isocyano)methylidene]-7-methyl-17-(trifluoromethoxy)-5,19-diazapentacyclo[11.7.0.03,11.04,9.015,20]icosa-1(13),2,4(9),5,7,11,15(20),16,18-nonaen-10-ylidene]-2-isocyanoacetonitrile;(2E)-2-[(10Z)-10-[cyano(isocyano)methylidene]-2-methyl-8-(trifluoromethoxy)-5-[4-(trifluoromethoxy)phenyl]indeno[2,1-b]fluoren-12-ylidene]-2-isocyanoacetonitrile

(2Z)-2-[(10E)-10-[cyano(isocyano)methylidene]-2,8-dithiophen-2-ylindeno[2,1-b]fluoren-12-ylidene]-2-isocyanoacetonitrile;(2E)-2-[(18Z)-18-[cyano(isocyano)methylidene]-23-methyl-14-heptacyclo[15.11.0.03,15.04,13.05,10.019,28.022,27]octacosa-1(17),2,4(13),5,7,9,11,15,19(28),20,22,24,26-tridecaenylidene]-2-isocyanoacetonitrile;(2Z)-2-[(14E)-14-[cyano(isocyano)methylidene]-7-methyl-17-(trifluoromethoxy)-5,19-diazapentacyclo[11.7.0.03,11.04,9.015,20]icosa-1(13),2,4(9),5,7,11,15(20),16,18-nonaen-10-ylidene]-2-isocyanoacetonitrile;(2E)-2-[(10Z)-10-[cyano(isocyano)methylidene]-2-methyl-8-(trifluoromethoxy)-5-[4-(trifluoromethoxy)phenyl]indeno[2,1-b]fluoren-12-ylidene]-2-isocyanoacetonitrile (PubChem CID 159605164) has the molecular formula C130H53F9N18O3S2 and a molecular weight of 2150.09 g/mol. Its IUPAC name is (2Z)-2-[(10E)-10-[cyano(isocyano)methylidene]-2,8-dithiophen-2-ylindeno[2,1-b]fluoren-12-ylidene]-2-isocyanoacetonitrile;(2E)-2-[(18Z)-18-[cyano(isocyano)methylidene]-23-methyl-14-heptacyclo[15.11.0.03,15.04,13.05,10.019,28.022,27]octacosa-1(17),2,4(13),5,7,9,11,15,19(28),20,22,24,26-tridecaenylidene]-2-isocyanoacetonitrile;(2Z)-2-[(14E)-14-[cyano(isocyano)methylidene]-7-methyl-17-(trifluoromethoxy)-5,19-diazapentacyclo[11.7.0.03,11.04,9.015,20]icosa-1(13),2,4(9),5,7,11,15(20),16,18-nonaen-10-ylidene]-2-isocyanoacetonitrile;(2E)-2-[(10Z)-10-[cyano(isocyano)methylidene]-2-methyl-8-(trifluoromethoxy)-5-[4-(trifluoromethoxy)phenyl]indeno[2,1-b]fluoren-12-ylidene]-2-isocyanoacetonitrile.

Molecular Properties

• Compound Name: (2Z)-2-[(10E)-10-[cyano(isocyano)methylidene]-2,8-dithiophen-2-ylindeno[2,1-b]fluoren-12-ylidene]-2-isocyanoacetonitrile;(2E)-2-[(18Z)-18-[cyano(isocyano)methylidene]-23-methyl-14-heptacyclo[15.11.0.03,15.04,13.05,10.019,28.022,27]octacosa-1(17),2,4(13),5,7,9,11,15,19(28),20,22,24,26-tridecaenylidene]-2-isocyanoacetonitrile;(2Z)-2-[(14E)-14-[cyano(isocyano)methylidene]-7-methyl-17-(trifluoromethoxy)-5,19-diazapentacyclo[11.7.0.03,11.04,9.015,20]icosa-1(13),2,4(9),5,7,11,15(20),16,18-nonaen-10-ylidene]-2-isocyanoacetonitrile;(2E)-2-[(10Z)-10-[cyano(isocyano)methylidene]-2-methyl-8-(trifluoromethoxy)-5-[4-(trifluoromethoxy)phenyl]indeno[2,1-b]fluoren-12-ylidene]-2-isocyanoacetonitrile
• PubChem CID: 159605164
• Molecular Formula: C130H53F9N18O3S2
• Molecular Weight: 2150.09 g/mol
• Exact Mass: 2148.38
• IUPAC Name: (2Z)-2-[(10E)-10-[cyano(isocyano)methylidene]-2,8-dithiophen-2-ylindeno[2,1-b]fluoren-12-ylidene]-2-isocyanoacetonitrile;(2E)-2-[(18Z)-18-[cyano(isocyano)methylidene]-23-methyl-14-heptacyclo[15.11.0.03,15.04,13.05,10.019,28.022,27]octacosa-1(17),2,4(13),5,7,9,11,15,19(28),20,22,24,26-tridecaenylidene]-2-isocyanoacetonitrile;(2Z)-2-[(14E)-14-[cyano(isocyano)methylidene]-7-methyl-17-(trifluoromethoxy)-5,19-diazapentacyclo[11.7.0.03,11.04,9.015,20]icosa-1(13),2,4(9),5,7,11,15(20),16,18-nonaen-10-ylidene]-2-isocyanoacetonitrile;(2E)-2-[(10Z)-10-[cyano(isocyano)methylidene]-2-methyl-8-(trifluoromethoxy)-5-[4-(trifluoromethoxy)phenyl]indeno[2,1-b]fluoren-12-ylidene]-2-isocyanoacetonitrile
• SMILES: [C-]#[N+]/C(C#N)=C1/c2cc(-c3cccs3)ccc2-c2cc3c(cc21)/C(=C(\C#N)[N+]#[C-])c1cc(-c2cccs2)ccc1-3.[C-]#[N+]/C(C#N)=C1/c2cc(OC(F)(F)F)ccc2-c2c1cc1c(c2-c2ccc(OC(F)(F)F)cc2)-c2ccc(C)cc2/C1=C(/C#N)[N+]#[C-].[C-]#[N+]/C(C#N)=C1/c2cc3c(cc2-c2c1ccc1c(C)cccc21)-c1c(ccc2ccccc12)/C3=C(\C#N)[N+]#[C-].[C-]#[N+]/C(C#N)=C1/c2cc3c(cc2-c2ncc(C)cc21)-c1ncc(OC(F)(F)F)cc1/C3=C(\C#N)[N+]#[C-]
• InChI: InChI=1S/C35H14F6N4O2.C35H16N4.C34H14N4S2.C26H9F3N6O/c1-17-4-10-21-23(12-17)30(27(15-42)44-2)25-14-26-31(28(16-43)45-3)24-13-20(47-35(39,40)41)9-11-22(24)33(26)29(32(21)25)18-5-7-19(8-6-18)46-34(36,37)38;1-19-7-6-10-23-21(19)13-14-25-33(23)27-15-26-28(16-29(27)35(25)31(18-37)39-3)34(30(17-36)38-2)24-12-11-20-8-4-5-9-22(20)32(24)26;1-37-29(17-35)33-25-13-19(31-5-3-11-39-31)7-9-21(25)23-15-24-22-10-8-20(32-6-4-12-40-32)14-26(22)34(30(18-36)38-2)28(24)16-27(23)33;1-12-4-18-22(20(8-30)32-2)14-6-15-17(7-16(14)24(18)34-10-12)25-19(23(15)21(9-31)33-3)5-13(11-35-25)36-26(27,28)29/h4-14H,1H3;4-16H,1H3;3-16H;4-7,10-11H,1H3/b30-27+,31-28-;34-30-,35-31+;33-29-,34-30+;22-20-,23-21+
• InChIKey: MLZIKQJJEQXZPK-CKFFWSMXSA-N
• XLogP: 34.05
• TPSA: 278.67 Ų
• H-Bond Acceptors: 15
• Rotatable Bonds: 6
• Heavy Atoms: 162
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2150.09
LogP ≤ 5	34.05
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

• Structural Alerts: {'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 (2Z)-2-[(10E)-10-[cyano(isocyano)methylidene]-2,8-dithiophen-2-ylindeno[2,1-b]fluoren-12-ylidene]-2-isocyanoacetonitrile;(2E)-2-[(18Z)-18-[cyano(isocyano)methylidene]-23-methyl-14-heptacyclo[15.11.0.03,15.04,13.05,10.019,28.022,27]octacosa-1(17),2,4(13),5,7,9,11,15,19(28),20,22,24,26-tridecaenylidene]-2-isocyanoacetonitrile;(2Z)-2-[(14E)-14-[cyano(isocyano)methylidene]-7-methyl-17-(trifluoromethoxy)-5,19-diazapentacyclo[11.7.0.03,11.04,9.015,20]icosa-1(13),2,4(9),5,7,11,15(20),16,18-nonaen-10-ylidene]-2-isocyanoacetonitrile;(2E)-2-[(10Z)-10-[cyano(isocyano)methylidene]-2-methyl-8-(trifluoromethoxy)-5-[4-(trifluoromethoxy)phenyl]indeno[2,1-b]fluoren-12-ylidene]-2-isocyanoacetonitrile?

The IUPAC name of (2Z)-2-[(10E)-10-[cyano(isocyano)methylidene]-2,8-dithiophen-2-ylindeno[2,1-b]fluoren-12-ylidene]-2-isocyanoacetonitrile;(2E)-2-[(18Z)-18-[cyano(isocyano)methylidene]-23-methyl-14-heptacyclo[15.11.0.03,15.04,13.05,10.019,28.022,27]octacosa-1(17),2,4(13),5,7,9,11,15,19(28),20,22,24,26-tridecaenylidene]-2-isocyanoacetonitrile;(2Z)-2-[(14E)-14-[cyano(isocyano)methylidene]-7-methyl-17-(trifluoromethoxy)-5,19-diazapentacyclo[11.7.0.03,11.04,9.015,20]icosa-1(13),2,4(9),5,7,11,15(20),16,18-nonaen-10-ylidene]-2-isocyanoacetonitrile;(2E)-2-[(10Z)-10-[cyano(isocyano)methylidene]-2-methyl-8-(trifluoromethoxy)-5-[4-(trifluoromethoxy)phenyl]indeno[2,1-b]fluoren-12-ylidene]-2-isocyanoacetonitrile (CID 159605164) is (2Z)-2-[(10E)-10-[cyano(isocyano)methylidene]-2,8-dithiophen-2-ylindeno[2,1-b]fluoren-12-ylidene]-2-isocyanoacetonitrile;(2E)-2-[(18Z)-18-[cyano(isocyano)methylidene]-23-methyl-14-heptacyclo[15.11.0.03,15.04,13.05,10.019,28.022,27]octacosa-1(17),2,4(13),5,7,9,11,15,19(28),20,22,24,26-tridecaenylidene]-2-isocyanoacetonitrile;(2Z)-2-[(14E)-14-[cyano(isocyano)methylidene]-7-methyl-17-(trifluoromethoxy)-5,19-diazapentacyclo[11.7.0.03,11.04,9.015,20]icosa-1(13),2,4(9),5,7,11,15(20),16,18-nonaen-10-ylidene]-2-isocyanoacetonitrile;(2E)-2-[(10Z)-10-[cyano(isocyano)methylidene]-2-methyl-8-(trifluoromethoxy)-5-[4-(trifluoromethoxy)phenyl]indeno[2,1-b]fluoren-12-ylidene]-2-isocyanoacetonitrile.

What is the SMILES notation for (2Z)-2-[(10E)-10-[cyano(isocyano)methylidene]-2,8-dithiophen-2-ylindeno[2,1-b]fluoren-12-ylidene]-2-isocyanoacetonitrile;(2E)-2-[(18Z)-18-[cyano(isocyano)methylidene]-23-methyl-14-heptacyclo[15.11.0.03,15.04,13.05,10.019,28.022,27]octacosa-1(17),2,4(13),5,7,9,11,15,19(28),20,22,24,26-tridecaenylidene]-2-isocyanoacetonitrile;(2Z)-2-[(14E)-14-[cyano(isocyano)methylidene]-7-methyl-17-(trifluoromethoxy)-5,19-diazapentacyclo[11.7.0.03,11.04,9.015,20]icosa-1(13),2,4(9),5,7,11,15(20),16,18-nonaen-10-ylidene]-2-isocyanoacetonitrile;(2E)-2-[(10Z)-10-[cyano(isocyano)methylidene]-2-methyl-8-(trifluoromethoxy)-5-[4-(trifluoromethoxy)phenyl]indeno[2,1-b]fluoren-12-ylidene]-2-isocyanoacetonitrile?

The canonical SMILES for (2Z)-2-[(10E)-10-[cyano(isocyano)methylidene]-2,8-dithiophen-2-ylindeno[2,1-b]fluoren-12-ylidene]-2-isocyanoacetonitrile;(2E)-2-[(18Z)-18-[cyano(isocyano)methylidene]-23-methyl-14-heptacyclo[15.11.0.03,15.04,13.05,10.019,28.022,27]octacosa-1(17),2,4(13),5,7,9,11,15,19(28),20,22,24,26-tridecaenylidene]-2-isocyanoacetonitrile;(2Z)-2-[(14E)-14-[cyano(isocyano)methylidene]-7-methyl-17-(trifluoromethoxy)-5,19-diazapentacyclo[11.7.0.03,11.04,9.015,20]icosa-1(13),2,4(9),5,7,11,15(20),16,18-nonaen-10-ylidene]-2-isocyanoacetonitrile;(2E)-2-[(10Z)-10-[cyano(isocyano)methylidene]-2-methyl-8-(trifluoromethoxy)-5-[4-(trifluoromethoxy)phenyl]indeno[2,1-b]fluoren-12-ylidene]-2-isocyanoacetonitrile is [C-]#[N+]/C(C#N)=C1/c2cc(-c3cccs3)ccc2-c2cc3c(cc21)/C(=C(\C#N)[N+]#[C-])c1cc(-c2cccs2)ccc1-3.[C-]#[N+]/C(C#N)=C1/c2cc(OC(F)(F)F)ccc2-c2c1cc1c(c2-c2ccc(OC(F)(F)F)cc2)-c2ccc(C)cc2/C1=C(/C#N)[N+]#[C-].[C-]#[N+]/C(C#N)=C1/c2cc3c(cc2-c2c1ccc1c(C)cccc21)-c1c(ccc2ccccc12)/C3=C(\C#N)[N+]#[C-].[C-]#[N+]/C(C#N)=C1/c2cc3c(cc2-c2ncc(C)cc21)-c1ncc(OC(F)(F)F)cc1/C3=C(\C#N)[N+]#[C-].

What is the InChIKey of (2Z)-2-[(10E)-10-[cyano(isocyano)methylidene]-2,8-dithiophen-2-ylindeno[2,1-b]fluoren-12-ylidene]-2-isocyanoacetonitrile;(2E)-2-[(18Z)-18-[cyano(isocyano)methylidene]-23-methyl-14-heptacyclo[15.11.0.03,15.04,13.05,10.019,28.022,27]octacosa-1(17),2,4(13),5,7,9,11,15,19(28),20,22,24,26-tridecaenylidene]-2-isocyanoacetonitrile;(2Z)-2-[(14E)-14-[cyano(isocyano)methylidene]-7-methyl-17-(trifluoromethoxy)-5,19-diazapentacyclo[11.7.0.03,11.04,9.015,20]icosa-1(13),2,4(9),5,7,11,15(20),16,18-nonaen-10-ylidene]-2-isocyanoacetonitrile;(2E)-2-[(10Z)-10-[cyano(isocyano)methylidene]-2-methyl-8-(trifluoromethoxy)-5-[4-(trifluoromethoxy)phenyl]indeno[2,1-b]fluoren-12-ylidene]-2-isocyanoacetonitrile?

The InChIKey is MLZIKQJJEQXZPK-CKFFWSMXSA-N. The full InChI is InChI=1S/C35H14F6N4O2.C35H16N4.C34H14N4S2.C26H9F3N6O/c1-17-4-10-21-23(12-17)30(27(15-42)44-2)25-14-26-31(28(16-43)45-3)24-13-20(47-35(39,40)41)9-11-22(24)33(26)29(32(21)25)18-5-7-19(8-6-18)46-34(36,37)38;1-19-7-6-10-23-21(19)13-14-25-33(23)27-15-26-28(16-29(27)35(25)31(18-37)39-3)34(30(17-36)38-2)24-12-11-20-8-4-5-9-22(20)32(24)26;1-37-29(17-35)33-25-13-19(31-5-3-11-39-31)7-9-21(25)23-15-24-22-10-8-20(32-6-4-12-40-32)14-26(22)34(30(18-36)38-2)28(24)16-27(23)33;1-12-4-18-22(20(8-30)32-2)14-6-15-17(7-16(14)24(18)34-10-12)25-19(23(15)21(9-31)33-3)5-13(11-35-25)36-26(27,28)29/h4-14H,1H3;4-16H,1H3;3-16H;4-7,10-11H,1H3/b30-27+,31-28-;34-30-,35-31+;33-29-,34-30+;22-20-,23-21+.

What are the key properties of (2Z)-2-[(10E)-10-[cyano(isocyano)methylidene]-2,8-dithiophen-2-ylindeno[2,1-b]fluoren-12-ylidene]-2-isocyanoacetonitrile;(2E)-2-[(18Z)-18-[cyano(isocyano)methylidene]-23-methyl-14-heptacyclo[15.11.0.03,15.04,13.05,10.019,28.022,27]octacosa-1(17),2,4(13),5,7,9,11,15,19(28),20,22,24,26-tridecaenylidene]-2-isocyanoacetonitrile;(2Z)-2-[(14E)-14-[cyano(isocyano)methylidene]-7-methyl-17-(trifluoromethoxy)-5,19-diazapentacyclo[11.7.0.03,11.04,9.015,20]icosa-1(13),2,4(9),5,7,11,15(20),16,18-nonaen-10-ylidene]-2-isocyanoacetonitrile;(2E)-2-[(10Z)-10-[cyano(isocyano)methylidene]-2-methyl-8-(trifluoromethoxy)-5-[4-(trifluoromethoxy)phenyl]indeno[2,1-b]fluoren-12-ylidene]-2-isocyanoacetonitrile?

(2Z)-2-[(10E)-10-[cyano(isocyano)methylidene]-2,8-dithiophen-2-ylindeno[2,1-b]fluoren-12-ylidene]-2-isocyanoacetonitrile;(2E)-2-[(18Z)-18-[cyano(isocyano)methylidene]-23-methyl-14-heptacyclo[15.11.0.03,15.04,13.05,10.019,28.022,27]octacosa-1(17),2,4(13),5,7,9,11,15,19(28),20,22,24,26-tridecaenylidene]-2-isocyanoacetonitrile;(2Z)-2-[(14E)-14-[cyano(isocyano)methylidene]-7-methyl-17-(trifluoromethoxy)-5,19-diazapentacyclo[11.7.0.03,11.04,9.015,20]icosa-1(13),2,4(9),5,7,11,15(20),16,18-nonaen-10-ylidene]-2-isocyanoacetonitrile;(2E)-2-[(10Z)-10-[cyano(isocyano)methylidene]-2-methyl-8-(trifluoromethoxy)-5-[4-(trifluoromethoxy)phenyl]indeno[2,1-b]fluoren-12-ylidene]-2-isocyanoacetonitrile has a molecular weight of 2150.09 g/mol, XLogP of 34.05, 6 rotatable bonds, 0 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for (2Z)-2-[(10E)-10-[cyano(isocyano)methylidene]-2,8-dithiophen-2-ylindeno[2,1-b]fluoren-12-ylidene]-2-isocyanoacetonitrile;(2E)-2-[(18Z)-18-[cyano(isocyano)methylidene]-23-methyl-14-heptacyclo[15.11.0.03,15.04,13.05,10.019,28.022,27]octacosa-1(17),2,4(13),5,7,9,11,15,19(28),20,22,24,26-tridecaenylidene]-2-isocyanoacetonitrile;(2Z)-2-[(14E)-14-[cyano(isocyano)methylidene]-7-methyl-17-(trifluoromethoxy)-5,19-diazapentacyclo[11.7.0.03,11.04,9.015,20]icosa-1(13),2,4(9),5,7,11,15(20),16,18-nonaen-10-ylidene]-2-isocyanoacetonitrile;(2E)-2-[(10Z)-10-[cyano(isocyano)methylidene]-2-methyl-8-(trifluoromethoxy)-5-[4-(trifluoromethoxy)phenyl]indeno[2,1-b]fluoren-12-ylidene]-2-isocyanoacetonitrile is sourced from PubChem (CID 159605164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).