2-[bis(8,14-dioxo-1-azapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaen-5-yl)amino]benzene-1,3-dicarbonitrile

C48H23N5O4 — CID 164707262

About 2-[bis(8,14-dioxo-1-azapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaen-5-yl)amino]benzene-1,3-dicarbonitrile

2-[bis(8,14-dioxo-1-azapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaen-5-yl)amino]benzene-1,3-dicarbonitrile (PubChem CID 164707262) has the molecular formula C48H23N5O4 and a molecular weight of 733.74 g/mol. Its IUPAC name is 2-[bis(8,14-dioxo-1-azapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaen-5-yl)amino]benzene-1,3-dicarbonitrile.

Molecular Properties

• Compound Name: 2-[bis(8,14-dioxo-1-azapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaen-5-yl)amino]benzene-1,3-dicarbonitrile
• PubChem CID: 164707262
• Molecular Formula: C48H23N5O4
• Molecular Weight: 733.74 g/mol
• Exact Mass: 733.18
• IUPAC Name: 2-[bis(8,14-dioxo-1-azapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaen-5-yl)amino]benzene-1,3-dicarbonitrile
• SMILES: N#Cc1cccc(C#N)c1N(c1ccc2c(c1)c(=O)c1cccc3c(=O)c4ccccc4n2c31)c1ccc2c(c1)c(=O)c1cccc3c(=O)c4ccccc4n2c31
• InChI: InChI=1S/C48H23N5O4/c49-24-26-8-5-9-27(25-50)42(26)51(28-18-20-40-36(22-28)47(56)34-14-6-12-32-43(34)52(40)38-16-3-1-10-30(38)45(32)54)29-19-21-41-37(23-29)48(57)35-15-7-13-33-44(35)53(41)39-17-4-2-11-31(39)46(33)55/h1-23H
• InChIKey: XPFRPSAVSWTLJK-UHFFFAOYSA-N
• XLogP: 8.64
• TPSA: 127.92 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 3
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	733.74
LogP ≤ 5	8.64
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'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 2-[bis(8,14-dioxo-1-azapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaen-5-yl)amino]benzene-1,3-dicarbonitrile?

The IUPAC name of 2-[bis(8,14-dioxo-1-azapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaen-5-yl)amino]benzene-1,3-dicarbonitrile (CID 164707262) is 2-[bis(8,14-dioxo-1-azapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaen-5-yl)amino]benzene-1,3-dicarbonitrile.

What is the SMILES notation for 2-[bis(8,14-dioxo-1-azapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaen-5-yl)amino]benzene-1,3-dicarbonitrile?

The canonical SMILES for 2-[bis(8,14-dioxo-1-azapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaen-5-yl)amino]benzene-1,3-dicarbonitrile is N#Cc1cccc(C#N)c1N(c1ccc2c(c1)c(=O)c1cccc3c(=O)c4ccccc4n2c31)c1ccc2c(c1)c(=O)c1cccc3c(=O)c4ccccc4n2c31.

What is the InChIKey of 2-[bis(8,14-dioxo-1-azapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaen-5-yl)amino]benzene-1,3-dicarbonitrile?

The InChIKey is XPFRPSAVSWTLJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H23N5O4/c49-24-26-8-5-9-27(25-50)42(26)51(28-18-20-40-36(22-28)47(56)34-14-6-12-32-43(34)52(40)38-16-3-1-10-30(38)45(32)54)29-19-21-41-37(23-29)48(57)35-15-7-13-33-44(35)53(41)39-17-4-2-11-31(39)46(33)55/h1-23H.

What are the key properties of 2-[bis(8,14-dioxo-1-azapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaen-5-yl)amino]benzene-1,3-dicarbonitrile?

2-[bis(8,14-dioxo-1-azapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaen-5-yl)amino]benzene-1,3-dicarbonitrile has a molecular weight of 733.74 g/mol, XLogP of 8.64, 3 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[bis(8,14-dioxo-1-azapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaen-5-yl)amino]benzene-1,3-dicarbonitrile is sourced from PubChem (CID 164707262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).