4-(3,19-diazapentacyclo[14.2.1.05,18.06,11.012,17]nonadeca-1(18),2,4,6,8,10,12(17),13,15-nonaen-19-yl)-2-(8,19-diazapentacyclo[14.2.1.05,18.06,11.012,17]nonadeca-1,3,5,7,9,11,13,15,17-nonaen-19-yl)-5-isocyano-3,6-diphenylbenzonitrile

C54H28N6 — CID 176850574

About 4-(3,19-diazapentacyclo[14.2.1.05,18.06,11.012,17]nonadeca-1(18),2,4,6,8,10,12(17),13,15-nonaen-19-yl)-2-(8,19-diazapentacyclo[14.2.1.05,18.06,11.012,17]nonadeca-1,3,5,7,9,11,13,15,17-nonaen-19-yl)-5-isocyano-3,6-diphenylbenzonitrile

4-(3,19-diazapentacyclo[14.2.1.05,18.06,11.012,17]nonadeca-1(18),2,4,6,8,10,12(17),13,15-nonaen-19-yl)-2-(8,19-diazapentacyclo[14.2.1.05,18.06,11.012,17]nonadeca-1,3,5,7,9,11,13,15,17-nonaen-19-yl)-5-isocyano-3,6-diphenylbenzonitrile (PubChem CID 176850574) has the molecular formula C54H28N6 and a molecular weight of 760.86 g/mol. Its IUPAC name is 4-(3,19-diazapentacyclo[14.2.1.05,18.06,11.012,17]nonadeca-1(18),2,4,6,8,10,12(17),13,15-nonaen-19-yl)-2-(8,19-diazapentacyclo[14.2.1.05,18.06,11.012,17]nonadeca-1,3,5,7,9,11,13,15,17-nonaen-19-yl)-5-isocyano-3,6-diphenylbenzonitrile.

Molecular Properties

• Compound Name: 4-(3,19-diazapentacyclo[14.2.1.05,18.06,11.012,17]nonadeca-1(18),2,4,6,8,10,12(17),13,15-nonaen-19-yl)-2-(8,19-diazapentacyclo[14.2.1.05,18.06,11.012,17]nonadeca-1,3,5,7,9,11,13,15,17-nonaen-19-yl)-5-isocyano-3,6-diphenylbenzonitrile
• PubChem CID: 176850574
• Molecular Formula: C54H28N6
• Molecular Weight: 760.86 g/mol
• Exact Mass: 760.24
• IUPAC Name: 4-(3,19-diazapentacyclo[14.2.1.05,18.06,11.012,17]nonadeca-1(18),2,4,6,8,10,12(17),13,15-nonaen-19-yl)-2-(8,19-diazapentacyclo[14.2.1.05,18.06,11.012,17]nonadeca-1,3,5,7,9,11,13,15,17-nonaen-19-yl)-5-isocyano-3,6-diphenylbenzonitrile
• SMILES: [C-]#[N+]c1c(-c2ccccc2)c(C#N)c(-n2c3cccc4c5ccncc5c5cccc2c5c43)c(-c2ccccc2)c1-n1c2cccc3c4ccccc4c4cncc1c4c32
• InChI: InChI=1S/C54H28N6/c1-56-52-46(31-13-4-2-5-14-31)39(27-55)53(59-42-22-11-20-37-35-25-26-57-28-40(35)38-21-12-23-43(59)50(38)48(37)42)47(32-15-6-3-7-16-32)54(52)60-44-24-10-19-36-33-17-8-9-18-34(33)41-29-58-30-45(60)51(41)49(36)44/h2-26,28-30H
• InChIKey: WLPRVXRJFMONDC-UHFFFAOYSA-N
• XLogP: 13.92
• TPSA: 63.79 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	760.86
LogP ≤ 5	13.92
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

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-(3,19-diazapentacyclo[14.2.1.05,18.06,11.012,17]nonadeca-1(18),2,4,6,8,10,12(17),13,15-nonaen-19-yl)-2-(8,19-diazapentacyclo[14.2.1.05,18.06,11.012,17]nonadeca-1,3,5,7,9,11,13,15,17-nonaen-19-yl)-5-isocyano-3,6-diphenylbenzonitrile?

The IUPAC name of 4-(3,19-diazapentacyclo[14.2.1.05,18.06,11.012,17]nonadeca-1(18),2,4,6,8,10,12(17),13,15-nonaen-19-yl)-2-(8,19-diazapentacyclo[14.2.1.05,18.06,11.012,17]nonadeca-1,3,5,7,9,11,13,15,17-nonaen-19-yl)-5-isocyano-3,6-diphenylbenzonitrile (CID 176850574) is 4-(3,19-diazapentacyclo[14.2.1.05,18.06,11.012,17]nonadeca-1(18),2,4,6,8,10,12(17),13,15-nonaen-19-yl)-2-(8,19-diazapentacyclo[14.2.1.05,18.06,11.012,17]nonadeca-1,3,5,7,9,11,13,15,17-nonaen-19-yl)-5-isocyano-3,6-diphenylbenzonitrile.

What is the SMILES notation for 4-(3,19-diazapentacyclo[14.2.1.05,18.06,11.012,17]nonadeca-1(18),2,4,6,8,10,12(17),13,15-nonaen-19-yl)-2-(8,19-diazapentacyclo[14.2.1.05,18.06,11.012,17]nonadeca-1,3,5,7,9,11,13,15,17-nonaen-19-yl)-5-isocyano-3,6-diphenylbenzonitrile?

The canonical SMILES for 4-(3,19-diazapentacyclo[14.2.1.05,18.06,11.012,17]nonadeca-1(18),2,4,6,8,10,12(17),13,15-nonaen-19-yl)-2-(8,19-diazapentacyclo[14.2.1.05,18.06,11.012,17]nonadeca-1,3,5,7,9,11,13,15,17-nonaen-19-yl)-5-isocyano-3,6-diphenylbenzonitrile is [C-]#[N+]c1c(-c2ccccc2)c(C#N)c(-n2c3cccc4c5ccncc5c5cccc2c5c43)c(-c2ccccc2)c1-n1c2cccc3c4ccccc4c4cncc1c4c32.

What is the InChIKey of 4-(3,19-diazapentacyclo[14.2.1.05,18.06,11.012,17]nonadeca-1(18),2,4,6,8,10,12(17),13,15-nonaen-19-yl)-2-(8,19-diazapentacyclo[14.2.1.05,18.06,11.012,17]nonadeca-1,3,5,7,9,11,13,15,17-nonaen-19-yl)-5-isocyano-3,6-diphenylbenzonitrile?

The InChIKey is WLPRVXRJFMONDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C54H28N6/c1-56-52-46(31-13-4-2-5-14-31)39(27-55)53(59-42-22-11-20-37-35-25-26-57-28-40(35)38-21-12-23-43(59)50(38)48(37)42)47(32-15-6-3-7-16-32)54(52)60-44-24-10-19-36-33-17-8-9-18-34(33)41-29-58-30-45(60)51(41)49(36)44/h2-26,28-30H.

What are the key properties of 4-(3,19-diazapentacyclo[14.2.1.05,18.06,11.012,17]nonadeca-1(18),2,4,6,8,10,12(17),13,15-nonaen-19-yl)-2-(8,19-diazapentacyclo[14.2.1.05,18.06,11.012,17]nonadeca-1,3,5,7,9,11,13,15,17-nonaen-19-yl)-5-isocyano-3,6-diphenylbenzonitrile?

4-(3,19-diazapentacyclo[14.2.1.05,18.06,11.012,17]nonadeca-1(18),2,4,6,8,10,12(17),13,15-nonaen-19-yl)-2-(8,19-diazapentacyclo[14.2.1.05,18.06,11.012,17]nonadeca-1,3,5,7,9,11,13,15,17-nonaen-19-yl)-5-isocyano-3,6-diphenylbenzonitrile has a molecular weight of 760.86 g/mol, XLogP of 13.92, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(3,19-diazapentacyclo[14.2.1.05,18.06,11.012,17]nonadeca-1(18),2,4,6,8,10,12(17),13,15-nonaen-19-yl)-2-(8,19-diazapentacyclo[14.2.1.05,18.06,11.012,17]nonadeca-1,3,5,7,9,11,13,15,17-nonaen-19-yl)-5-isocyano-3,6-diphenylbenzonitrile is sourced from PubChem (CID 176850574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).