hexacyclo[16.8.0.02,11.03,8.012,17.019,24]hexacosa-1,3,5,7,9,11,13,15,17,19,21,23,25-tridecaene-14,15-dicarbonitrile;hexacyclo[16.8.0.02,11.05,10.012,17.019,24]hexacosa-1,3,5,7,9,11,13,15,17,19,21,23,25-tridecaene-14,15-dicarbonitrile;2-isocyano-5-methyl-4-(10-naphthalen-2-ylphenanthren-9-yl)benzonitrile;5,6,7-triisocyanohexacyclo[16.8.0.02,11.04,9.012,17.019,24]hexacosa-1(18),2,4(9),5,7,10,12(17),13,15,19,21,23,25-tridecaene-8,14,15-tricarbonitrile

C121H58N12 — CID 160801019

About hexacyclo[16.8.0.02,11.03,8.012,17.019,24]hexacosa-1,3,5,7,9,11,13,15,17,19,21,23,25-tridecaene-14,15-dicarbonitrile;hexacyclo[16.8.0.02,11.05,10.012,17.019,24]hexacosa-1,3,5,7,9,11,13,15,17,19,21,23,25-tridecaene-14,15-dicarbonitrile;2-isocyano-5-methyl-4-(10-naphthalen-2-ylphenanthren-9-yl)benzonitrile;5,6,7-triisocyanohexacyclo[16.8.0.02,11.04,9.012,17.019,24]hexacosa-1(18),2,4(9),5,7,10,12(17),13,15,19,21,23,25-tridecaene-8,14,15-tricarbonitrile

hexacyclo[16.8.0.02,11.03,8.012,17.019,24]hexacosa-1,3,5,7,9,11,13,15,17,19,21,23,25-tridecaene-14,15-dicarbonitrile;hexacyclo[16.8.0.02,11.05,10.012,17.019,24]hexacosa-1,3,5,7,9,11,13,15,17,19,21,23,25-tridecaene-14,15-dicarbonitrile;2-isocyano-5-methyl-4-(10-naphthalen-2-ylphenanthren-9-yl)benzonitrile;5,6,7-triisocyanohexacyclo[16.8.0.02,11.04,9.012,17.019,24]hexacosa-1(18),2,4(9),5,7,10,12(17),13,15,19,21,23,25-tridecaene-8,14,15-tricarbonitrile (PubChem CID 160801019) has the molecular formula C121H58N12 and a molecular weight of 1679.88 g/mol. Its IUPAC name is hexacyclo[16.8.0.02,11.03,8.012,17.019,24]hexacosa-1,3,5,7,9,11,13,15,17,19,21,23,25-tridecaene-14,15-dicarbonitrile;hexacyclo[16.8.0.02,11.05,10.012,17.019,24]hexacosa-1,3,5,7,9,11,13,15,17,19,21,23,25-tridecaene-14,15-dicarbonitrile;2-isocyano-5-methyl-4-(10-naphthalen-2-ylphenanthren-9-yl)benzonitrile;5,6,7-triisocyanohexacyclo[16.8.0.02,11.04,9.012,17.019,24]hexacosa-1(18),2,4(9),5,7,10,12(17),13,15,19,21,23,25-tridecaene-8,14,15-tricarbonitrile.

Molecular Properties

• Compound Name: hexacyclo[16.8.0.02,11.03,8.012,17.019,24]hexacosa-1,3,5,7,9,11,13,15,17,19,21,23,25-tridecaene-14,15-dicarbonitrile;hexacyclo[16.8.0.02,11.05,10.012,17.019,24]hexacosa-1,3,5,7,9,11,13,15,17,19,21,23,25-tridecaene-14,15-dicarbonitrile;2-isocyano-5-methyl-4-(10-naphthalen-2-ylphenanthren-9-yl)benzonitrile;5,6,7-triisocyanohexacyclo[16.8.0.02,11.04,9.012,17.019,24]hexacosa-1(18),2,4(9),5,7,10,12(17),13,15,19,21,23,25-tridecaene-8,14,15-tricarbonitrile
• PubChem CID: 160801019
• Molecular Formula: C121H58N12
• Molecular Weight: 1679.88 g/mol
• Exact Mass: 1678.49
• IUPAC Name: hexacyclo[16.8.0.02,11.03,8.012,17.019,24]hexacosa-1,3,5,7,9,11,13,15,17,19,21,23,25-tridecaene-14,15-dicarbonitrile;hexacyclo[16.8.0.02,11.05,10.012,17.019,24]hexacosa-1,3,5,7,9,11,13,15,17,19,21,23,25-tridecaene-14,15-dicarbonitrile;2-isocyano-5-methyl-4-(10-naphthalen-2-ylphenanthren-9-yl)benzonitrile;5,6,7-triisocyanohexacyclo[16.8.0.02,11.04,9.012,17.019,24]hexacosa-1(18),2,4(9),5,7,10,12(17),13,15,19,21,23,25-tridecaene-8,14,15-tricarbonitrile
• SMILES: N#Cc1cc2c(cc1C#N)c1c3ccccc3ccc1c1ccc3ccccc3c12.N#Cc1cc2c3ccc4ccccc4c3c3ccc4ccccc4c3c2cc1C#N.[C-]#[N+]c1c([N+]#[C-])c([N+]#[C-])c2cc3c(cc2c1C#N)c1cc(C#N)c(C#N)cc1c1c2ccccc2ccc31.[C-]#[N+]c1cc(-c2c(-c3ccc4ccccc4c3)c3ccccc3c3ccccc23)c(C)cc1C#N
• InChI: InChI=1S/C33H20N2.C32H10N6.2C28H14N2/c1-21-17-25(20-34)31(35-2)19-30(21)33-29-14-8-6-12-27(29)26-11-5-7-13-28(26)32(33)24-16-15-22-9-3-4-10-23(22)18-24;1-36-30-27-13-23-21-9-8-17-6-4-5-7-20(17)29(21)26-11-19(15-34)18(14-33)10-22(26)24(23)12-25(27)28(16-35)31(37-2)32(30)38-3;29-15-19-13-25-23-11-9-17-5-1-3-7-21(17)27(23)24-12-10-18-6-2-4-8-22(18)28(24)26(25)14-20(19)16-30;29-15-19-13-25-26(14-20(19)16-30)28-22-8-4-2-6-18(22)10-12-24(28)23-11-9-17-5-1-3-7-21(17)27(23)25/h3-19H,1H3;4-13H;2*1-14H
• InChIKey: SDBKXZPUOFPXJF-UHFFFAOYSA-N
• XLogP: 32.32
• TPSA: 207.76 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 2
• Heavy Atoms: 133
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1679.88
LogP ≤ 5	32.32
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of hexacyclo[16.8.0.02,11.03,8.012,17.019,24]hexacosa-1,3,5,7,9,11,13,15,17,19,21,23,25-tridecaene-14,15-dicarbonitrile;hexacyclo[16.8.0.02,11.05,10.012,17.019,24]hexacosa-1,3,5,7,9,11,13,15,17,19,21,23,25-tridecaene-14,15-dicarbonitrile;2-isocyano-5-methyl-4-(10-naphthalen-2-ylphenanthren-9-yl)benzonitrile;5,6,7-triisocyanohexacyclo[16.8.0.02,11.04,9.012,17.019,24]hexacosa-1(18),2,4(9),5,7,10,12(17),13,15,19,21,23,25-tridecaene-8,14,15-tricarbonitrile?

The IUPAC name of hexacyclo[16.8.0.02,11.03,8.012,17.019,24]hexacosa-1,3,5,7,9,11,13,15,17,19,21,23,25-tridecaene-14,15-dicarbonitrile;hexacyclo[16.8.0.02,11.05,10.012,17.019,24]hexacosa-1,3,5,7,9,11,13,15,17,19,21,23,25-tridecaene-14,15-dicarbonitrile;2-isocyano-5-methyl-4-(10-naphthalen-2-ylphenanthren-9-yl)benzonitrile;5,6,7-triisocyanohexacyclo[16.8.0.02,11.04,9.012,17.019,24]hexacosa-1(18),2,4(9),5,7,10,12(17),13,15,19,21,23,25-tridecaene-8,14,15-tricarbonitrile (CID 160801019) is hexacyclo[16.8.0.02,11.03,8.012,17.019,24]hexacosa-1,3,5,7,9,11,13,15,17,19,21,23,25-tridecaene-14,15-dicarbonitrile;hexacyclo[16.8.0.02,11.05,10.012,17.019,24]hexacosa-1,3,5,7,9,11,13,15,17,19,21,23,25-tridecaene-14,15-dicarbonitrile;2-isocyano-5-methyl-4-(10-naphthalen-2-ylphenanthren-9-yl)benzonitrile;5,6,7-triisocyanohexacyclo[16.8.0.02,11.04,9.012,17.019,24]hexacosa-1(18),2,4(9),5,7,10,12(17),13,15,19,21,23,25-tridecaene-8,14,15-tricarbonitrile.

What is the SMILES notation for hexacyclo[16.8.0.02,11.03,8.012,17.019,24]hexacosa-1,3,5,7,9,11,13,15,17,19,21,23,25-tridecaene-14,15-dicarbonitrile;hexacyclo[16.8.0.02,11.05,10.012,17.019,24]hexacosa-1,3,5,7,9,11,13,15,17,19,21,23,25-tridecaene-14,15-dicarbonitrile;2-isocyano-5-methyl-4-(10-naphthalen-2-ylphenanthren-9-yl)benzonitrile;5,6,7-triisocyanohexacyclo[16.8.0.02,11.04,9.012,17.019,24]hexacosa-1(18),2,4(9),5,7,10,12(17),13,15,19,21,23,25-tridecaene-8,14,15-tricarbonitrile?

The canonical SMILES for hexacyclo[16.8.0.02,11.03,8.012,17.019,24]hexacosa-1,3,5,7,9,11,13,15,17,19,21,23,25-tridecaene-14,15-dicarbonitrile;hexacyclo[16.8.0.02,11.05,10.012,17.019,24]hexacosa-1,3,5,7,9,11,13,15,17,19,21,23,25-tridecaene-14,15-dicarbonitrile;2-isocyano-5-methyl-4-(10-naphthalen-2-ylphenanthren-9-yl)benzonitrile;5,6,7-triisocyanohexacyclo[16.8.0.02,11.04,9.012,17.019,24]hexacosa-1(18),2,4(9),5,7,10,12(17),13,15,19,21,23,25-tridecaene-8,14,15-tricarbonitrile is N#Cc1cc2c(cc1C#N)c1c3ccccc3ccc1c1ccc3ccccc3c12.N#Cc1cc2c3ccc4ccccc4c3c3ccc4ccccc4c3c2cc1C#N.[C-]#[N+]c1c([N+]#[C-])c([N+]#[C-])c2cc3c(cc2c1C#N)c1cc(C#N)c(C#N)cc1c1c2ccccc2ccc31.[C-]#[N+]c1cc(-c2c(-c3ccc4ccccc4c3)c3ccccc3c3ccccc23)c(C)cc1C#N.

What is the InChIKey of hexacyclo[16.8.0.02,11.03,8.012,17.019,24]hexacosa-1,3,5,7,9,11,13,15,17,19,21,23,25-tridecaene-14,15-dicarbonitrile;hexacyclo[16.8.0.02,11.05,10.012,17.019,24]hexacosa-1,3,5,7,9,11,13,15,17,19,21,23,25-tridecaene-14,15-dicarbonitrile;2-isocyano-5-methyl-4-(10-naphthalen-2-ylphenanthren-9-yl)benzonitrile;5,6,7-triisocyanohexacyclo[16.8.0.02,11.04,9.012,17.019,24]hexacosa-1(18),2,4(9),5,7,10,12(17),13,15,19,21,23,25-tridecaene-8,14,15-tricarbonitrile?

The InChIKey is SDBKXZPUOFPXJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H20N2.C32H10N6.2C28H14N2/c1-21-17-25(20-34)31(35-2)19-30(21)33-29-14-8-6-12-27(29)26-11-5-7-13-28(26)32(33)24-16-15-22-9-3-4-10-23(22)18-24;1-36-30-27-13-23-21-9-8-17-6-4-5-7-20(17)29(21)26-11-19(15-34)18(14-33)10-22(26)24(23)12-25(27)28(16-35)31(37-2)32(30)38-3;29-15-19-13-25-23-11-9-17-5-1-3-7-21(17)27(23)24-12-10-18-6-2-4-8-22(18)28(24)26(25)14-20(19)16-30;29-15-19-13-25-26(14-20(19)16-30)28-22-8-4-2-6-18(22)10-12-24(28)23-11-9-17-5-1-3-7-21(17)27(23)25/h3-19H,1H3;4-13H;2*1-14H.

What are the key properties of hexacyclo[16.8.0.02,11.03,8.012,17.019,24]hexacosa-1,3,5,7,9,11,13,15,17,19,21,23,25-tridecaene-14,15-dicarbonitrile;hexacyclo[16.8.0.02,11.05,10.012,17.019,24]hexacosa-1,3,5,7,9,11,13,15,17,19,21,23,25-tridecaene-14,15-dicarbonitrile;2-isocyano-5-methyl-4-(10-naphthalen-2-ylphenanthren-9-yl)benzonitrile;5,6,7-triisocyanohexacyclo[16.8.0.02,11.04,9.012,17.019,24]hexacosa-1(18),2,4(9),5,7,10,12(17),13,15,19,21,23,25-tridecaene-8,14,15-tricarbonitrile?

hexacyclo[16.8.0.02,11.03,8.012,17.019,24]hexacosa-1,3,5,7,9,11,13,15,17,19,21,23,25-tridecaene-14,15-dicarbonitrile;hexacyclo[16.8.0.02,11.05,10.012,17.019,24]hexacosa-1,3,5,7,9,11,13,15,17,19,21,23,25-tridecaene-14,15-dicarbonitrile;2-isocyano-5-methyl-4-(10-naphthalen-2-ylphenanthren-9-yl)benzonitrile;5,6,7-triisocyanohexacyclo[16.8.0.02,11.04,9.012,17.019,24]hexacosa-1(18),2,4(9),5,7,10,12(17),13,15,19,21,23,25-tridecaene-8,14,15-tricarbonitrile has a molecular weight of 1679.88 g/mol, XLogP of 32.32, 2 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for hexacyclo[16.8.0.02,11.03,8.012,17.019,24]hexacosa-1,3,5,7,9,11,13,15,17,19,21,23,25-tridecaene-14,15-dicarbonitrile;hexacyclo[16.8.0.02,11.05,10.012,17.019,24]hexacosa-1,3,5,7,9,11,13,15,17,19,21,23,25-tridecaene-14,15-dicarbonitrile;2-isocyano-5-methyl-4-(10-naphthalen-2-ylphenanthren-9-yl)benzonitrile;5,6,7-triisocyanohexacyclo[16.8.0.02,11.04,9.012,17.019,24]hexacosa-1(18),2,4(9),5,7,10,12(17),13,15,19,21,23,25-tridecaene-8,14,15-tricarbonitrile is sourced from PubChem (CID 160801019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).