4-[25-(4-cyano-2-isocyanophenyl)-7-decacyclo[27.7.1.111,15.02,28.04,26.05,23.08,22.010,20.033,37.019,38]octatriaconta-1(36),2,4(26),5,7,9,11,13,15(38),16,18,20,22,24,27,29,31,33(37),34-nonadecaenyl]benzene-1,3-dicarbonitrile;3-[25-(2-cyano-5-isocyanophenyl)-7-decacyclo[27.7.1.111,15.02,28.04,26.05,23.08,22.010,20.033,37.019,38]octatriaconta-1(36),2,4(26),5,7,9,11,13,15(38),16,18,20,22,24,27,29,31,33(37),34-nonadecaenyl]-4-isocyanobenzonitrile;4-[21-(4-cyano-2-isocyanophenyl)-9-decacyclo[27.7.1.111,15.02,28.04,26.05,23.08,22.010,20.033,37.019,38]octatriaconta-1(36),2(28),3,5(23),6,8(22),9,11,13,15(38),16,18,20,24,26,29,31,33(37),34-nonadecaenyl]-3-isocyanobenzonitrile

C162H72N12 — CID 158369524

About 4-[25-(4-cyano-2-isocyanophenyl)-7-decacyclo[27.7.1.111,15.02,28.04,26.05,23.08,22.010,20.033,37.019,38]octatriaconta-1(36),2,4(26),5,7,9,11,13,15(38),16,18,20,22,24,27,29,31,33(37),34-nonadecaenyl]benzene-1,3-dicarbonitrile;3-[25-(2-cyano-5-isocyanophenyl)-7-decacyclo[27.7.1.111,15.02,28.04,26.05,23.08,22.010,20.033,37.019,38]octatriaconta-1(36),2,4(26),5,7,9,11,13,15(38),16,18,20,22,24,27,29,31,33(37),34-nonadecaenyl]-4-isocyanobenzonitrile;4-[21-(4-cyano-2-isocyanophenyl)-9-decacyclo[27.7.1.111,15.02,28.04,26.05,23.08,22.010,20.033,37.019,38]octatriaconta-1(36),2(28),3,5(23),6,8(22),9,11,13,15(38),16,18,20,24,26,29,31,33(37),34-nonadecaenyl]-3-isocyanobenzonitrile

4-[25-(4-cyano-2-isocyanophenyl)-7-decacyclo[27.7.1.111,15.02,28.04,26.05,23.08,22.010,20.033,37.019,38]octatriaconta-1(36),2,4(26),5,7,9,11,13,15(38),16,18,20,22,24,27,29,31,33(37),34-nonadecaenyl]benzene-1,3-dicarbonitrile;3-[25-(2-cyano-5-isocyanophenyl)-7-decacyclo[27.7.1.111,15.02,28.04,26.05,23.08,22.010,20.033,37.019,38]octatriaconta-1(36),2,4(26),5,7,9,11,13,15(38),16,18,20,22,24,27,29,31,33(37),34-nonadecaenyl]-4-isocyanobenzonitrile;4-[21-(4-cyano-2-isocyanophenyl)-9-decacyclo[27.7.1.111,15.02,28.04,26.05,23.08,22.010,20.033,37.019,38]octatriaconta-1(36),2(28),3,5(23),6,8(22),9,11,13,15(38),16,18,20,24,26,29,31,33(37),34-nonadecaenyl]-3-isocyanobenzonitrile (PubChem CID 158369524) has the molecular formula C162H72N12 and a molecular weight of 2186.44 g/mol. Its IUPAC name is 4-[25-(4-cyano-2-isocyanophenyl)-7-decacyclo[27.7.1.111,15.02,28.04,26.05,23.08,22.010,20.033,37.019,38]octatriaconta-1(36),2,4(26),5,7,9,11,13,15(38),16,18,20,22,24,27,29,31,33(37),34-nonadecaenyl]benzene-1,3-dicarbonitrile;3-[25-(2-cyano-5-isocyanophenyl)-7-decacyclo[27.7.1.111,15.02,28.04,26.05,23.08,22.010,20.033,37.019,38]octatriaconta-1(36),2,4(26),5,7,9,11,13,15(38),16,18,20,22,24,27,29,31,33(37),34-nonadecaenyl]-4-isocyanobenzonitrile;4-[21-(4-cyano-2-isocyanophenyl)-9-decacyclo[27.7.1.111,15.02,28.04,26.05,23.08,22.010,20.033,37.019,38]octatriaconta-1(36),2(28),3,5(23),6,8(22),9,11,13,15(38),16,18,20,24,26,29,31,33(37),34-nonadecaenyl]-3-isocyanobenzonitrile.

Molecular Properties

• Compound Name: 4-[25-(4-cyano-2-isocyanophenyl)-7-decacyclo[27.7.1.111,15.02,28.04,26.05,23.08,22.010,20.033,37.019,38]octatriaconta-1(36),2,4(26),5,7,9,11,13,15(38),16,18,20,22,24,27,29,31,33(37),34-nonadecaenyl]benzene-1,3-dicarbonitrile;3-[25-(2-cyano-5-isocyanophenyl)-7-decacyclo[27.7.1.111,15.02,28.04,26.05,23.08,22.010,20.033,37.019,38]octatriaconta-1(36),2,4(26),5,7,9,11,13,15(38),16,18,20,22,24,27,29,31,33(37),34-nonadecaenyl]-4-isocyanobenzonitrile;4-[21-(4-cyano-2-isocyanophenyl)-9-decacyclo[27.7.1.111,15.02,28.04,26.05,23.08,22.010,20.033,37.019,38]octatriaconta-1(36),2(28),3,5(23),6,8(22),9,11,13,15(38),16,18,20,24,26,29,31,33(37),34-nonadecaenyl]-3-isocyanobenzonitrile
• PubChem CID: 158369524
• Molecular Formula: C162H72N12
• Molecular Weight: 2186.44 g/mol
• Exact Mass: 2184.60
• IUPAC Name: 4-[25-(4-cyano-2-isocyanophenyl)-7-decacyclo[27.7.1.111,15.02,28.04,26.05,23.08,22.010,20.033,37.019,38]octatriaconta-1(36),2,4(26),5,7,9,11,13,15(38),16,18,20,22,24,27,29,31,33(37),34-nonadecaenyl]benzene-1,3-dicarbonitrile;3-[25-(2-cyano-5-isocyanophenyl)-7-decacyclo[27.7.1.111,15.02,28.04,26.05,23.08,22.010,20.033,37.019,38]octatriaconta-1(36),2,4(26),5,7,9,11,13,15(38),16,18,20,22,24,27,29,31,33(37),34-nonadecaenyl]-4-isocyanobenzonitrile;4-[21-(4-cyano-2-isocyanophenyl)-9-decacyclo[27.7.1.111,15.02,28.04,26.05,23.08,22.010,20.033,37.019,38]octatriaconta-1(36),2(28),3,5(23),6,8(22),9,11,13,15(38),16,18,20,24,26,29,31,33(37),34-nonadecaenyl]-3-isocyanobenzonitrile
• SMILES: [C-]#[N+]c1cc(C#N)ccc1-c1c2c(c(-c3ccc(C#N)cc3[N+]#[C-])c3c1ccc1c4cc5c(cc4ccc13)-c1cccc3cccc-5c13)-c1cccc3cccc-2c13.[C-]#[N+]c1cc(C#N)ccc1-c1cc2c3cc4c(cc3c(-c3ccc(C#N)cc3C#N)cc2c2cc3c(cc12)-c1cccc2cccc-3c12)-c1cccc2cccc-4c12.[C-]#[N+]c1ccc(C#N)c(-c2cc3c4cc5c(cc4c(-c4cc(C#N)ccc4[N+]#[C-])cc3c3cc4c(cc23)-c2cccc3cccc-4c23)-c2cccc3cccc-5c23)c1
• InChI: InChI=1S/3C54H24N4/c1-57-46-23-29(27-55)15-18-38(46)51-42-22-21-34-37(20-17-33-25-44-35-11-3-7-31-8-4-12-36(48(31)35)45(44)26-43(33)34)50(42)52(39-19-16-30(28-56)24-47(39)58-2)54-41-14-6-10-32-9-5-13-40(49(32)41)53(51)54;1-57-33-17-16-32(28-56)38(20-33)43-25-47-46-23-41-36-13-5-9-31-10-6-14-37(54(31)36)42(41)24-49(46)50(51-19-29(27-55)15-18-52(51)58-2)26-48(47)45-22-40-35-12-4-8-30-7-3-11-34(53(30)35)39(40)21-44(43)45;1-58-52-19-30(27-56)15-17-35(52)41-21-49-48(51-25-45-39-13-5-9-32-7-3-11-37(54(32)39)43(45)23-47(41)51)20-40(34-16-14-29(26-55)18-33(34)28-57)46-22-42-36-10-2-6-31-8-4-12-38(53(31)36)44(42)24-50(46)49/h2*3-26H;2-25H
• InChIKey: GULDOPPYVIDOMK-UHFFFAOYSA-N
• XLogP: 44.10
• TPSA: 188.33 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 174
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	2186.44
LogP ≤ 5	44.10
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

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 4-[25-(4-cyano-2-isocyanophenyl)-7-decacyclo[27.7.1.111,15.02,28.04,26.05,23.08,22.010,20.033,37.019,38]octatriaconta-1(36),2,4(26),5,7,9,11,13,15(38),16,18,20,22,24,27,29,31,33(37),34-nonadecaenyl]benzene-1,3-dicarbonitrile;3-[25-(2-cyano-5-isocyanophenyl)-7-decacyclo[27.7.1.111,15.02,28.04,26.05,23.08,22.010,20.033,37.019,38]octatriaconta-1(36),2,4(26),5,7,9,11,13,15(38),16,18,20,22,24,27,29,31,33(37),34-nonadecaenyl]-4-isocyanobenzonitrile;4-[21-(4-cyano-2-isocyanophenyl)-9-decacyclo[27.7.1.111,15.02,28.04,26.05,23.08,22.010,20.033,37.019,38]octatriaconta-1(36),2(28),3,5(23),6,8(22),9,11,13,15(38),16,18,20,24,26,29,31,33(37),34-nonadecaenyl]-3-isocyanobenzonitrile?

The IUPAC name of 4-[25-(4-cyano-2-isocyanophenyl)-7-decacyclo[27.7.1.111,15.02,28.04,26.05,23.08,22.010,20.033,37.019,38]octatriaconta-1(36),2,4(26),5,7,9,11,13,15(38),16,18,20,22,24,27,29,31,33(37),34-nonadecaenyl]benzene-1,3-dicarbonitrile;3-[25-(2-cyano-5-isocyanophenyl)-7-decacyclo[27.7.1.111,15.02,28.04,26.05,23.08,22.010,20.033,37.019,38]octatriaconta-1(36),2,4(26),5,7,9,11,13,15(38),16,18,20,22,24,27,29,31,33(37),34-nonadecaenyl]-4-isocyanobenzonitrile;4-[21-(4-cyano-2-isocyanophenyl)-9-decacyclo[27.7.1.111,15.02,28.04,26.05,23.08,22.010,20.033,37.019,38]octatriaconta-1(36),2(28),3,5(23),6,8(22),9,11,13,15(38),16,18,20,24,26,29,31,33(37),34-nonadecaenyl]-3-isocyanobenzonitrile (CID 158369524) is 4-[25-(4-cyano-2-isocyanophenyl)-7-decacyclo[27.7.1.111,15.02,28.04,26.05,23.08,22.010,20.033,37.019,38]octatriaconta-1(36),2,4(26),5,7,9,11,13,15(38),16,18,20,22,24,27,29,31,33(37),34-nonadecaenyl]benzene-1,3-dicarbonitrile;3-[25-(2-cyano-5-isocyanophenyl)-7-decacyclo[27.7.1.111,15.02,28.04,26.05,23.08,22.010,20.033,37.019,38]octatriaconta-1(36),2,4(26),5,7,9,11,13,15(38),16,18,20,22,24,27,29,31,33(37),34-nonadecaenyl]-4-isocyanobenzonitrile;4-[21-(4-cyano-2-isocyanophenyl)-9-decacyclo[27.7.1.111,15.02,28.04,26.05,23.08,22.010,20.033,37.019,38]octatriaconta-1(36),2(28),3,5(23),6,8(22),9,11,13,15(38),16,18,20,24,26,29,31,33(37),34-nonadecaenyl]-3-isocyanobenzonitrile.

What is the SMILES notation for 4-[25-(4-cyano-2-isocyanophenyl)-7-decacyclo[27.7.1.111,15.02,28.04,26.05,23.08,22.010,20.033,37.019,38]octatriaconta-1(36),2,4(26),5,7,9,11,13,15(38),16,18,20,22,24,27,29,31,33(37),34-nonadecaenyl]benzene-1,3-dicarbonitrile;3-[25-(2-cyano-5-isocyanophenyl)-7-decacyclo[27.7.1.111,15.02,28.04,26.05,23.08,22.010,20.033,37.019,38]octatriaconta-1(36),2,4(26),5,7,9,11,13,15(38),16,18,20,22,24,27,29,31,33(37),34-nonadecaenyl]-4-isocyanobenzonitrile;4-[21-(4-cyano-2-isocyanophenyl)-9-decacyclo[27.7.1.111,15.02,28.04,26.05,23.08,22.010,20.033,37.019,38]octatriaconta-1(36),2(28),3,5(23),6,8(22),9,11,13,15(38),16,18,20,24,26,29,31,33(37),34-nonadecaenyl]-3-isocyanobenzonitrile?

The canonical SMILES for 4-[25-(4-cyano-2-isocyanophenyl)-7-decacyclo[27.7.1.111,15.02,28.04,26.05,23.08,22.010,20.033,37.019,38]octatriaconta-1(36),2,4(26),5,7,9,11,13,15(38),16,18,20,22,24,27,29,31,33(37),34-nonadecaenyl]benzene-1,3-dicarbonitrile;3-[25-(2-cyano-5-isocyanophenyl)-7-decacyclo[27.7.1.111,15.02,28.04,26.05,23.08,22.010,20.033,37.019,38]octatriaconta-1(36),2,4(26),5,7,9,11,13,15(38),16,18,20,22,24,27,29,31,33(37),34-nonadecaenyl]-4-isocyanobenzonitrile;4-[21-(4-cyano-2-isocyanophenyl)-9-decacyclo[27.7.1.111,15.02,28.04,26.05,23.08,22.010,20.033,37.019,38]octatriaconta-1(36),2(28),3,5(23),6,8(22),9,11,13,15(38),16,18,20,24,26,29,31,33(37),34-nonadecaenyl]-3-isocyanobenzonitrile is [C-]#[N+]c1cc(C#N)ccc1-c1c2c(c(-c3ccc(C#N)cc3[N+]#[C-])c3c1ccc1c4cc5c(cc4ccc13)-c1cccc3cccc-5c13)-c1cccc3cccc-2c13.[C-]#[N+]c1cc(C#N)ccc1-c1cc2c3cc4c(cc3c(-c3ccc(C#N)cc3C#N)cc2c2cc3c(cc12)-c1cccc2cccc-3c12)-c1cccc2cccc-4c12.[C-]#[N+]c1ccc(C#N)c(-c2cc3c4cc5c(cc4c(-c4cc(C#N)ccc4[N+]#[C-])cc3c3cc4c(cc23)-c2cccc3cccc-4c23)-c2cccc3cccc-5c23)c1.

What is the InChIKey of 4-[25-(4-cyano-2-isocyanophenyl)-7-decacyclo[27.7.1.111,15.02,28.04,26.05,23.08,22.010,20.033,37.019,38]octatriaconta-1(36),2,4(26),5,7,9,11,13,15(38),16,18,20,22,24,27,29,31,33(37),34-nonadecaenyl]benzene-1,3-dicarbonitrile;3-[25-(2-cyano-5-isocyanophenyl)-7-decacyclo[27.7.1.111,15.02,28.04,26.05,23.08,22.010,20.033,37.019,38]octatriaconta-1(36),2,4(26),5,7,9,11,13,15(38),16,18,20,22,24,27,29,31,33(37),34-nonadecaenyl]-4-isocyanobenzonitrile;4-[21-(4-cyano-2-isocyanophenyl)-9-decacyclo[27.7.1.111,15.02,28.04,26.05,23.08,22.010,20.033,37.019,38]octatriaconta-1(36),2(28),3,5(23),6,8(22),9,11,13,15(38),16,18,20,24,26,29,31,33(37),34-nonadecaenyl]-3-isocyanobenzonitrile?

The InChIKey is GULDOPPYVIDOMK-UHFFFAOYSA-N. The full InChI is InChI=1S/3C54H24N4/c1-57-46-23-29(27-55)15-18-38(46)51-42-22-21-34-37(20-17-33-25-44-35-11-3-7-31-8-4-12-36(48(31)35)45(44)26-43(33)34)50(42)52(39-19-16-30(28-56)24-47(39)58-2)54-41-14-6-10-32-9-5-13-40(49(32)41)53(51)54;1-57-33-17-16-32(28-56)38(20-33)43-25-47-46-23-41-36-13-5-9-31-10-6-14-37(54(31)36)42(41)24-49(46)50(51-19-29(27-55)15-18-52(51)58-2)26-48(47)45-22-40-35-12-4-8-30-7-3-11-34(53(30)35)39(40)21-44(43)45;1-58-52-19-30(27-56)15-17-35(52)41-21-49-48(51-25-45-39-13-5-9-32-7-3-11-37(54(32)39)43(45)23-47(41)51)20-40(34-16-14-29(26-55)18-33(34)28-57)46-22-42-36-10-2-6-31-8-4-12-38(53(31)36)44(42)24-50(46)49/h2*3-26H;2-25H.

What are the key properties of 4-[25-(4-cyano-2-isocyanophenyl)-7-decacyclo[27.7.1.111,15.02,28.04,26.05,23.08,22.010,20.033,37.019,38]octatriaconta-1(36),2,4(26),5,7,9,11,13,15(38),16,18,20,22,24,27,29,31,33(37),34-nonadecaenyl]benzene-1,3-dicarbonitrile;3-[25-(2-cyano-5-isocyanophenyl)-7-decacyclo[27.7.1.111,15.02,28.04,26.05,23.08,22.010,20.033,37.019,38]octatriaconta-1(36),2,4(26),5,7,9,11,13,15(38),16,18,20,22,24,27,29,31,33(37),34-nonadecaenyl]-4-isocyanobenzonitrile;4-[21-(4-cyano-2-isocyanophenyl)-9-decacyclo[27.7.1.111,15.02,28.04,26.05,23.08,22.010,20.033,37.019,38]octatriaconta-1(36),2(28),3,5(23),6,8(22),9,11,13,15(38),16,18,20,24,26,29,31,33(37),34-nonadecaenyl]-3-isocyanobenzonitrile?

4-[25-(4-cyano-2-isocyanophenyl)-7-decacyclo[27.7.1.111,15.02,28.04,26.05,23.08,22.010,20.033,37.019,38]octatriaconta-1(36),2,4(26),5,7,9,11,13,15(38),16,18,20,22,24,27,29,31,33(37),34-nonadecaenyl]benzene-1,3-dicarbonitrile;3-[25-(2-cyano-5-isocyanophenyl)-7-decacyclo[27.7.1.111,15.02,28.04,26.05,23.08,22.010,20.033,37.019,38]octatriaconta-1(36),2,4(26),5,7,9,11,13,15(38),16,18,20,22,24,27,29,31,33(37),34-nonadecaenyl]-4-isocyanobenzonitrile;4-[21-(4-cyano-2-isocyanophenyl)-9-decacyclo[27.7.1.111,15.02,28.04,26.05,23.08,22.010,20.033,37.019,38]octatriaconta-1(36),2(28),3,5(23),6,8(22),9,11,13,15(38),16,18,20,24,26,29,31,33(37),34-nonadecaenyl]-3-isocyanobenzonitrile has a molecular weight of 2186.44 g/mol, XLogP of 44.10, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[25-(4-cyano-2-isocyanophenyl)-7-decacyclo[27.7.1.111,15.02,28.04,26.05,23.08,22.010,20.033,37.019,38]octatriaconta-1(36),2,4(26),5,7,9,11,13,15(38),16,18,20,22,24,27,29,31,33(37),34-nonadecaenyl]benzene-1,3-dicarbonitrile;3-[25-(2-cyano-5-isocyanophenyl)-7-decacyclo[27.7.1.111,15.02,28.04,26.05,23.08,22.010,20.033,37.019,38]octatriaconta-1(36),2,4(26),5,7,9,11,13,15(38),16,18,20,22,24,27,29,31,33(37),34-nonadecaenyl]-4-isocyanobenzonitrile;4-[21-(4-cyano-2-isocyanophenyl)-9-decacyclo[27.7.1.111,15.02,28.04,26.05,23.08,22.010,20.033,37.019,38]octatriaconta-1(36),2(28),3,5(23),6,8(22),9,11,13,15(38),16,18,20,24,26,29,31,33(37),34-nonadecaenyl]-3-isocyanobenzonitrile is sourced from PubChem (CID 158369524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).