10,11-difluoro-5-isocyano-16,17-bis(trifluoromethyl)-3,6,9,12,15,18-hexazatetracyclo[12.4.0.02,7.08,13]octadeca-1(14),2,4,6,8(13),9,11,15,17-nonaene-4-carbonitrile;5-isocyano-10,11-bis(N-phenylanilino)-16,17-bis(trifluoromethyl)-3,6,9,12,15,18-hexazatetracyclo[12.4.0.02,7.08,13]octadeca-1(14),2,4,6,8(13),9,11,15,17-nonaene-4-carbonitrile;5-isocyano-10,11-diphenoxy-16,17-bis(trifluoromethyl)-3,6,9,12,15,18-hexazatetracyclo[12.4.0.02,7.08,13]octadeca-1(14),2,4,6,8(13),9,11,15,17-nonaene-4-carbonitrile;3-isocyano-6,7,10,11-tetramethoxytriphenylene-2-carbonitrile;3-isocyano-6,7,10,11-tetraphenoxytriphenylene-2-carbonitrile;6,7,10,11-tetrafluoro-3-isocyanotriphenylene-2-carbonitrile

C172H80F24N32O10 — CID 157053875

About 10,11-difluoro-5-isocyano-16,17-bis(trifluoromethyl)-3,6,9,12,15,18-hexazatetracyclo[12.4.0.02,7.08,13]octadeca-1(14),2,4,6,8(13),9,11,15,17-nonaene-4-carbonitrile;5-isocyano-10,11-bis(N-phenylanilino)-16,17-bis(trifluoromethyl)-3,6,9,12,15,18-hexazatetracyclo[12.4.0.02,7.08,13]octadeca-1(14),2,4,6,8(13),9,11,15,17-nonaene-4-carbonitrile;5-isocyano-10,11-diphenoxy-16,17-bis(trifluoromethyl)-3,6,9,12,15,18-hexazatetracyclo[12.4.0.02,7.08,13]octadeca-1(14),2,4,6,8(13),9,11,15,17-nonaene-4-carbonitrile;3-isocyano-6,7,10,11-tetramethoxytriphenylene-2-carbonitrile;3-isocyano-6,7,10,11-tetraphenoxytriphenylene-2-carbonitrile;6,7,10,11-tetrafluoro-3-isocyanotriphenylene-2-carbonitrile

10,11-difluoro-5-isocyano-16,17-bis(trifluoromethyl)-3,6,9,12,15,18-hexazatetracyclo[12.4.0.02,7.08,13]octadeca-1(14),2,4,6,8(13),9,11,15,17-nonaene-4-carbonitrile;5-isocyano-10,11-bis(N-phenylanilino)-16,17-bis(trifluoromethyl)-3,6,9,12,15,18-hexazatetracyclo[12.4.0.02,7.08,13]octadeca-1(14),2,4,6,8(13),9,11,15,17-nonaene-4-carbonitrile;5-isocyano-10,11-diphenoxy-16,17-bis(trifluoromethyl)-3,6,9,12,15,18-hexazatetracyclo[12.4.0.02,7.08,13]octadeca-1(14),2,4,6,8(13),9,11,15,17-nonaene-4-carbonitrile;3-isocyano-6,7,10,11-tetramethoxytriphenylene-2-carbonitrile;3-isocyano-6,7,10,11-tetraphenoxytriphenylene-2-carbonitrile;6,7,10,11-tetrafluoro-3-isocyanotriphenylene-2-carbonitrile (PubChem CID 157053875) has the molecular formula C172H80F24N32O10 and a molecular weight of 3210.70 g/mol. Its IUPAC name is 10,11-difluoro-5-isocyano-16,17-bis(trifluoromethyl)-3,6,9,12,15,18-hexazatetracyclo[12.4.0.02,7.08,13]octadeca-1(14),2,4,6,8(13),9,11,15,17-nonaene-4-carbonitrile;5-isocyano-10,11-bis(N-phenylanilino)-16,17-bis(trifluoromethyl)-3,6,9,12,15,18-hexazatetracyclo[12.4.0.02,7.08,13]octadeca-1(14),2,4,6,8(13),9,11,15,17-nonaene-4-carbonitrile;5-isocyano-10,11-diphenoxy-16,17-bis(trifluoromethyl)-3,6,9,12,15,18-hexazatetracyclo[12.4.0.02,7.08,13]octadeca-1(14),2,4,6,8(13),9,11,15,17-nonaene-4-carbonitrile;3-isocyano-6,7,10,11-tetramethoxytriphenylene-2-carbonitrile;3-isocyano-6,7,10,11-tetraphenoxytriphenylene-2-carbonitrile;6,7,10,11-tetrafluoro-3-isocyanotriphenylene-2-carbonitrile.

Molecular Properties

• Compound Name: 10,11-difluoro-5-isocyano-16,17-bis(trifluoromethyl)-3,6,9,12,15,18-hexazatetracyclo[12.4.0.02,7.08,13]octadeca-1(14),2,4,6,8(13),9,11,15,17-nonaene-4-carbonitrile;5-isocyano-10,11-bis(N-phenylanilino)-16,17-bis(trifluoromethyl)-3,6,9,12,15,18-hexazatetracyclo[12.4.0.02,7.08,13]octadeca-1(14),2,4,6,8(13),9,11,15,17-nonaene-4-carbonitrile;5-isocyano-10,11-diphenoxy-16,17-bis(trifluoromethyl)-3,6,9,12,15,18-hexazatetracyclo[12.4.0.02,7.08,13]octadeca-1(14),2,4,6,8(13),9,11,15,17-nonaene-4-carbonitrile;3-isocyano-6,7,10,11-tetramethoxytriphenylene-2-carbonitrile;3-isocyano-6,7,10,11-tetraphenoxytriphenylene-2-carbonitrile;6,7,10,11-tetrafluoro-3-isocyanotriphenylene-2-carbonitrile
• PubChem CID: 157053875
• Molecular Formula: C172H80F24N32O10
• Molecular Weight: 3210.70 g/mol
• Exact Mass: 3208.64
• IUPAC Name: 10,11-difluoro-5-isocyano-16,17-bis(trifluoromethyl)-3,6,9,12,15,18-hexazatetracyclo[12.4.0.02,7.08,13]octadeca-1(14),2,4,6,8(13),9,11,15,17-nonaene-4-carbonitrile;5-isocyano-10,11-bis(N-phenylanilino)-16,17-bis(trifluoromethyl)-3,6,9,12,15,18-hexazatetracyclo[12.4.0.02,7.08,13]octadeca-1(14),2,4,6,8(13),9,11,15,17-nonaene-4-carbonitrile;5-isocyano-10,11-diphenoxy-16,17-bis(trifluoromethyl)-3,6,9,12,15,18-hexazatetracyclo[12.4.0.02,7.08,13]octadeca-1(14),2,4,6,8(13),9,11,15,17-nonaene-4-carbonitrile;3-isocyano-6,7,10,11-tetramethoxytriphenylene-2-carbonitrile;3-isocyano-6,7,10,11-tetraphenoxytriphenylene-2-carbonitrile;6,7,10,11-tetrafluoro-3-isocyanotriphenylene-2-carbonitrile
• SMILES: [C-]#[N+]c1cc2c(cc1C#N)c1cc(OC)c(OC)cc1c1cc(OC)c(OC)cc21.[C-]#[N+]c1cc2c(cc1C#N)c1cc(Oc3ccccc3)c(Oc3ccccc3)cc1c1cc(Oc3ccccc3)c(Oc3ccccc3)cc21.[C-]#[N+]c1cc2c3cc(F)c(F)cc3c3cc(F)c(F)cc3c2cc1C#N.[C-]#[N+]c1nc2c(nc1C#N)c1nc(C(F)(F)F)c(C(F)(F)F)nc1c1nc(N(c3ccccc3)c3ccccc3)c(N(c3ccccc3)c3ccccc3)nc21.[C-]#[N+]c1nc2c(nc1C#N)c1nc(C(F)(F)F)c(C(F)(F)F)nc1c1nc(Oc3ccccc3)c(Oc3ccccc3)nc21.[C-]#[N+]c1nc2c3nc(F)c(F)nc3c3nc(C(F)(F)F)c(C(F)(F)F)nc3c2nc1C#N
• InChI: InChI=1S/C44H26N2O4.C40H20F6N10.C28H10F6N8O2.C24H18N2O4.C20H6F4N2.C16F8N8/c1-46-40-23-35-34(22-29(40)28-45)36-24-41(47-30-14-6-2-7-15-30)43(49-32-18-10-4-11-19-32)26-38(36)39-27-44(50-33-20-12-5-13-21-33)42(25-37(35)39)48-31-16-8-3-9-17-31;1-48-36-27(22-47)49-28-29-30(51-35(40(44,45)46)34(50-29)39(41,42)43)32-33(31(28)52-36)54-38(56(25-18-10-4-11-19-25)26-20-12-5-13-21-26)37(53-32)55(23-14-6-2-7-15-23)24-16-8-3-9-17-24;1-36-24-15(12-35)37-16-17-18(39-23(28(32,33)34)22(38-17)27(29,30)31)20-21(19(16)40-24)42-26(44-14-10-6-3-7-11-14)25(41-20)43-13-8-4-2-5-9-13;1-26-20-7-15-14(6-13(20)12-25)16-8-21(27-2)23(29-4)10-18(16)19-11-24(30-5)22(28-3)9-17(15)19;1-26-20-7-15-10(2-9(20)8-25)11-3-16(21)17(22)4-12(11)13-5-18(23)19(24)6-14(13)15;1-26-14-3(2-25)27-4-5-6(7-8(9(4)32-14)31-13(18)12(17)30-7)29-11(16(22,23)24)10(28-5)15(19,20)21/h2-27H;2-21H;2-11H;6-11H,2-5H3;2-7H
• InChIKey: AANDQVIYNFBQIX-UHFFFAOYSA-N
• XLogP: 47.20
• TPSA: 499.70 Ų
• H-Bond Acceptors: 36
• Rotatable Bonds: 22
• Heavy Atoms: 238
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	3210.70
LogP ≤ 5	47.20
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	36

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 10,11-difluoro-5-isocyano-16,17-bis(trifluoromethyl)-3,6,9,12,15,18-hexazatetracyclo[12.4.0.02,7.08,13]octadeca-1(14),2,4,6,8(13),9,11,15,17-nonaene-4-carbonitrile;5-isocyano-10,11-bis(N-phenylanilino)-16,17-bis(trifluoromethyl)-3,6,9,12,15,18-hexazatetracyclo[12.4.0.02,7.08,13]octadeca-1(14),2,4,6,8(13),9,11,15,17-nonaene-4-carbonitrile;5-isocyano-10,11-diphenoxy-16,17-bis(trifluoromethyl)-3,6,9,12,15,18-hexazatetracyclo[12.4.0.02,7.08,13]octadeca-1(14),2,4,6,8(13),9,11,15,17-nonaene-4-carbonitrile;3-isocyano-6,7,10,11-tetramethoxytriphenylene-2-carbonitrile;3-isocyano-6,7,10,11-tetraphenoxytriphenylene-2-carbonitrile;6,7,10,11-tetrafluoro-3-isocyanotriphenylene-2-carbonitrile?

The IUPAC name of 10,11-difluoro-5-isocyano-16,17-bis(trifluoromethyl)-3,6,9,12,15,18-hexazatetracyclo[12.4.0.02,7.08,13]octadeca-1(14),2,4,6,8(13),9,11,15,17-nonaene-4-carbonitrile;5-isocyano-10,11-bis(N-phenylanilino)-16,17-bis(trifluoromethyl)-3,6,9,12,15,18-hexazatetracyclo[12.4.0.02,7.08,13]octadeca-1(14),2,4,6,8(13),9,11,15,17-nonaene-4-carbonitrile;5-isocyano-10,11-diphenoxy-16,17-bis(trifluoromethyl)-3,6,9,12,15,18-hexazatetracyclo[12.4.0.02,7.08,13]octadeca-1(14),2,4,6,8(13),9,11,15,17-nonaene-4-carbonitrile;3-isocyano-6,7,10,11-tetramethoxytriphenylene-2-carbonitrile;3-isocyano-6,7,10,11-tetraphenoxytriphenylene-2-carbonitrile;6,7,10,11-tetrafluoro-3-isocyanotriphenylene-2-carbonitrile (CID 157053875) is 10,11-difluoro-5-isocyano-16,17-bis(trifluoromethyl)-3,6,9,12,15,18-hexazatetracyclo[12.4.0.02,7.08,13]octadeca-1(14),2,4,6,8(13),9,11,15,17-nonaene-4-carbonitrile;5-isocyano-10,11-bis(N-phenylanilino)-16,17-bis(trifluoromethyl)-3,6,9,12,15,18-hexazatetracyclo[12.4.0.02,7.08,13]octadeca-1(14),2,4,6,8(13),9,11,15,17-nonaene-4-carbonitrile;5-isocyano-10,11-diphenoxy-16,17-bis(trifluoromethyl)-3,6,9,12,15,18-hexazatetracyclo[12.4.0.02,7.08,13]octadeca-1(14),2,4,6,8(13),9,11,15,17-nonaene-4-carbonitrile;3-isocyano-6,7,10,11-tetramethoxytriphenylene-2-carbonitrile;3-isocyano-6,7,10,11-tetraphenoxytriphenylene-2-carbonitrile;6,7,10,11-tetrafluoro-3-isocyanotriphenylene-2-carbonitrile.

What is the SMILES notation for 10,11-difluoro-5-isocyano-16,17-bis(trifluoromethyl)-3,6,9,12,15,18-hexazatetracyclo[12.4.0.02,7.08,13]octadeca-1(14),2,4,6,8(13),9,11,15,17-nonaene-4-carbonitrile;5-isocyano-10,11-bis(N-phenylanilino)-16,17-bis(trifluoromethyl)-3,6,9,12,15,18-hexazatetracyclo[12.4.0.02,7.08,13]octadeca-1(14),2,4,6,8(13),9,11,15,17-nonaene-4-carbonitrile;5-isocyano-10,11-diphenoxy-16,17-bis(trifluoromethyl)-3,6,9,12,15,18-hexazatetracyclo[12.4.0.02,7.08,13]octadeca-1(14),2,4,6,8(13),9,11,15,17-nonaene-4-carbonitrile;3-isocyano-6,7,10,11-tetramethoxytriphenylene-2-carbonitrile;3-isocyano-6,7,10,11-tetraphenoxytriphenylene-2-carbonitrile;6,7,10,11-tetrafluoro-3-isocyanotriphenylene-2-carbonitrile?

The canonical SMILES for 10,11-difluoro-5-isocyano-16,17-bis(trifluoromethyl)-3,6,9,12,15,18-hexazatetracyclo[12.4.0.02,7.08,13]octadeca-1(14),2,4,6,8(13),9,11,15,17-nonaene-4-carbonitrile;5-isocyano-10,11-bis(N-phenylanilino)-16,17-bis(trifluoromethyl)-3,6,9,12,15,18-hexazatetracyclo[12.4.0.02,7.08,13]octadeca-1(14),2,4,6,8(13),9,11,15,17-nonaene-4-carbonitrile;5-isocyano-10,11-diphenoxy-16,17-bis(trifluoromethyl)-3,6,9,12,15,18-hexazatetracyclo[12.4.0.02,7.08,13]octadeca-1(14),2,4,6,8(13),9,11,15,17-nonaene-4-carbonitrile;3-isocyano-6,7,10,11-tetramethoxytriphenylene-2-carbonitrile;3-isocyano-6,7,10,11-tetraphenoxytriphenylene-2-carbonitrile;6,7,10,11-tetrafluoro-3-isocyanotriphenylene-2-carbonitrile is [C-]#[N+]c1cc2c(cc1C#N)c1cc(OC)c(OC)cc1c1cc(OC)c(OC)cc21.[C-]#[N+]c1cc2c(cc1C#N)c1cc(Oc3ccccc3)c(Oc3ccccc3)cc1c1cc(Oc3ccccc3)c(Oc3ccccc3)cc21.[C-]#[N+]c1cc2c3cc(F)c(F)cc3c3cc(F)c(F)cc3c2cc1C#N.[C-]#[N+]c1nc2c(nc1C#N)c1nc(C(F)(F)F)c(C(F)(F)F)nc1c1nc(N(c3ccccc3)c3ccccc3)c(N(c3ccccc3)c3ccccc3)nc21.[C-]#[N+]c1nc2c(nc1C#N)c1nc(C(F)(F)F)c(C(F)(F)F)nc1c1nc(Oc3ccccc3)c(Oc3ccccc3)nc21.[C-]#[N+]c1nc2c3nc(F)c(F)nc3c3nc(C(F)(F)F)c(C(F)(F)F)nc3c2nc1C#N.

What is the InChIKey of 10,11-difluoro-5-isocyano-16,17-bis(trifluoromethyl)-3,6,9,12,15,18-hexazatetracyclo[12.4.0.02,7.08,13]octadeca-1(14),2,4,6,8(13),9,11,15,17-nonaene-4-carbonitrile;5-isocyano-10,11-bis(N-phenylanilino)-16,17-bis(trifluoromethyl)-3,6,9,12,15,18-hexazatetracyclo[12.4.0.02,7.08,13]octadeca-1(14),2,4,6,8(13),9,11,15,17-nonaene-4-carbonitrile;5-isocyano-10,11-diphenoxy-16,17-bis(trifluoromethyl)-3,6,9,12,15,18-hexazatetracyclo[12.4.0.02,7.08,13]octadeca-1(14),2,4,6,8(13),9,11,15,17-nonaene-4-carbonitrile;3-isocyano-6,7,10,11-tetramethoxytriphenylene-2-carbonitrile;3-isocyano-6,7,10,11-tetraphenoxytriphenylene-2-carbonitrile;6,7,10,11-tetrafluoro-3-isocyanotriphenylene-2-carbonitrile?

The InChIKey is AANDQVIYNFBQIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H26N2O4.C40H20F6N10.C28H10F6N8O2.C24H18N2O4.C20H6F4N2.C16F8N8/c1-46-40-23-35-34(22-29(40)28-45)36-24-41(47-30-14-6-2-7-15-30)43(49-32-18-10-4-11-19-32)26-38(36)39-27-44(50-33-20-12-5-13-21-33)42(25-37(35)39)48-31-16-8-3-9-17-31;1-48-36-27(22-47)49-28-29-30(51-35(40(44,45)46)34(50-29)39(41,42)43)32-33(31(28)52-36)54-38(56(25-18-10-4-11-19-25)26-20-12-5-13-21-26)37(53-32)55(23-14-6-2-7-15-23)24-16-8-3-9-17-24;1-36-24-15(12-35)37-16-17-18(39-23(28(32,33)34)22(38-17)27(29,30)31)20-21(19(16)40-24)42-26(44-14-10-6-3-7-11-14)25(41-20)43-13-8-4-2-5-9-13;1-26-20-7-15-14(6-13(20)12-25)16-8-21(27-2)23(29-4)10-18(16)19-11-24(30-5)22(28-3)9-17(15)19;1-26-20-7-15-10(2-9(20)8-25)11-3-16(21)17(22)4-12(11)13-5-18(23)19(24)6-14(13)15;1-26-14-3(2-25)27-4-5-6(7-8(9(4)32-14)31-13(18)12(17)30-7)29-11(16(22,23)24)10(28-5)15(19,20)21/h2-27H;2-21H;2-11H;6-11H,2-5H3;2-7H;.

What are the key properties of 10,11-difluoro-5-isocyano-16,17-bis(trifluoromethyl)-3,6,9,12,15,18-hexazatetracyclo[12.4.0.02,7.08,13]octadeca-1(14),2,4,6,8(13),9,11,15,17-nonaene-4-carbonitrile;5-isocyano-10,11-bis(N-phenylanilino)-16,17-bis(trifluoromethyl)-3,6,9,12,15,18-hexazatetracyclo[12.4.0.02,7.08,13]octadeca-1(14),2,4,6,8(13),9,11,15,17-nonaene-4-carbonitrile;5-isocyano-10,11-diphenoxy-16,17-bis(trifluoromethyl)-3,6,9,12,15,18-hexazatetracyclo[12.4.0.02,7.08,13]octadeca-1(14),2,4,6,8(13),9,11,15,17-nonaene-4-carbonitrile;3-isocyano-6,7,10,11-tetramethoxytriphenylene-2-carbonitrile;3-isocyano-6,7,10,11-tetraphenoxytriphenylene-2-carbonitrile;6,7,10,11-tetrafluoro-3-isocyanotriphenylene-2-carbonitrile?

10,11-difluoro-5-isocyano-16,17-bis(trifluoromethyl)-3,6,9,12,15,18-hexazatetracyclo[12.4.0.02,7.08,13]octadeca-1(14),2,4,6,8(13),9,11,15,17-nonaene-4-carbonitrile;5-isocyano-10,11-bis(N-phenylanilino)-16,17-bis(trifluoromethyl)-3,6,9,12,15,18-hexazatetracyclo[12.4.0.02,7.08,13]octadeca-1(14),2,4,6,8(13),9,11,15,17-nonaene-4-carbonitrile;5-isocyano-10,11-diphenoxy-16,17-bis(trifluoromethyl)-3,6,9,12,15,18-hexazatetracyclo[12.4.0.02,7.08,13]octadeca-1(14),2,4,6,8(13),9,11,15,17-nonaene-4-carbonitrile;3-isocyano-6,7,10,11-tetramethoxytriphenylene-2-carbonitrile;3-isocyano-6,7,10,11-tetraphenoxytriphenylene-2-carbonitrile;6,7,10,11-tetrafluoro-3-isocyanotriphenylene-2-carbonitrile has a molecular weight of 3210.70 g/mol, XLogP of 47.20, 22 rotatable bonds, 0 hydrogen bond donors, and 36 hydrogen bond acceptors.

Where does this data come from?

All data for 10,11-difluoro-5-isocyano-16,17-bis(trifluoromethyl)-3,6,9,12,15,18-hexazatetracyclo[12.4.0.02,7.08,13]octadeca-1(14),2,4,6,8(13),9,11,15,17-nonaene-4-carbonitrile;5-isocyano-10,11-bis(N-phenylanilino)-16,17-bis(trifluoromethyl)-3,6,9,12,15,18-hexazatetracyclo[12.4.0.02,7.08,13]octadeca-1(14),2,4,6,8(13),9,11,15,17-nonaene-4-carbonitrile;5-isocyano-10,11-diphenoxy-16,17-bis(trifluoromethyl)-3,6,9,12,15,18-hexazatetracyclo[12.4.0.02,7.08,13]octadeca-1(14),2,4,6,8(13),9,11,15,17-nonaene-4-carbonitrile;3-isocyano-6,7,10,11-tetramethoxytriphenylene-2-carbonitrile;3-isocyano-6,7,10,11-tetraphenoxytriphenylene-2-carbonitrile;6,7,10,11-tetrafluoro-3-isocyanotriphenylene-2-carbonitrile is sourced from PubChem (CID 157053875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).