bis(17-chloro-7-isocyano-15-phenyl-3,10-diazapentacyclo[10.7.1.02,10.04,9.016,20]icosa-1(19),2,4(9),5,7,12(20),13,15,17-nonaen-11-one);17-chloro-11-oxo-15-phenyl-3,10-diazapentacyclo[10.7.1.02,10.04,9.016,20]icosa-1(19),2,4(9),5,7,12(20),13,15,17-nonaene-6-carbonitrile;toluene

C89H52Cl3N9O3 — CID 159305162

About bis(17-chloro-7-isocyano-15-phenyl-3,10-diazapentacyclo[10.7.1.02,10.04,9.016,20]icosa-1(19),2,4(9),5,7,12(20),13,15,17-nonaen-11-one);17-chloro-11-oxo-15-phenyl-3,10-diazapentacyclo[10.7.1.02,10.04,9.016,20]icosa-1(19),2,4(9),5,7,12(20),13,15,17-nonaene-6-carbonitrile;toluene

bis(17-chloro-7-isocyano-15-phenyl-3,10-diazapentacyclo[10.7.1.02,10.04,9.016,20]icosa-1(19),2,4(9),5,7,12(20),13,15,17-nonaen-11-one);17-chloro-11-oxo-15-phenyl-3,10-diazapentacyclo[10.7.1.02,10.04,9.016,20]icosa-1(19),2,4(9),5,7,12(20),13,15,17-nonaene-6-carbonitrile;toluene (PubChem CID 159305162) has the molecular formula C89H52Cl3N9O3 and a molecular weight of 1401.81 g/mol. Its IUPAC name is bis(17-chloro-7-isocyano-15-phenyl-3,10-diazapentacyclo[10.7.1.02,10.04,9.016,20]icosa-1(19),2,4(9),5,7,12(20),13,15,17-nonaen-11-one);17-chloro-11-oxo-15-phenyl-3,10-diazapentacyclo[10.7.1.02,10.04,9.016,20]icosa-1(19),2,4(9),5,7,12(20),13,15,17-nonaene-6-carbonitrile;toluene.

Molecular Properties

• Compound Name: bis(17-chloro-7-isocyano-15-phenyl-3,10-diazapentacyclo[10.7.1.02,10.04,9.016,20]icosa-1(19),2,4(9),5,7,12(20),13,15,17-nonaen-11-one);17-chloro-11-oxo-15-phenyl-3,10-diazapentacyclo[10.7.1.02,10.04,9.016,20]icosa-1(19),2,4(9),5,7,12(20),13,15,17-nonaene-6-carbonitrile;toluene
• PubChem CID: 159305162
• Molecular Formula: C89H52Cl3N9O3
• Molecular Weight: 1401.81 g/mol
• Exact Mass: 1399.33
• IUPAC Name: bis(17-chloro-7-isocyano-15-phenyl-3,10-diazapentacyclo[10.7.1.02,10.04,9.016,20]icosa-1(19),2,4(9),5,7,12(20),13,15,17-nonaen-11-one);17-chloro-11-oxo-15-phenyl-3,10-diazapentacyclo[10.7.1.02,10.04,9.016,20]icosa-1(19),2,4(9),5,7,12(20),13,15,17-nonaene-6-carbonitrile;toluene
• SMILES: Cc1ccccc1.Cc1ccccc1.N#Cc1ccc2c(c1)nc1c3ccc(Cl)c4c(-c5ccccc5)ccc(c(=O)n21)c43.[C-]#[N+]c1ccc2nc3c4ccc(Cl)c5c(-c6ccccc6)ccc(c(=O)n3c2c1)c54.[C-]#[N+]c1ccc2nc3c4ccc(Cl)c5c(-c6ccccc6)ccc(c(=O)n3c2c1)c54
• InChI: InChI=1S/3C25H12ClN3O.2C7H8/c2*1-27-15-7-12-20-21(13-15)29-24(28-20)17-10-11-19(26)23-16(14-5-3-2-4-6-14)8-9-18(22(17)23)25(29)30;26-19-10-9-17-22-18(8-7-16(23(19)22)15-4-2-1-3-5-15)25(30)29-21-11-6-14(13-27)12-20(21)28-24(17)29;2*1-7-5-3-2-4-6-7/h2*2-13H;1-12H;2*2-6H,1H3
• InChIKey: LBVFCBYGFHZLIR-UHFFFAOYSA-N
• XLogP: 22.70
• TPSA: 135.62 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 3
• Heavy Atoms: 104
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1401.81
LogP ≤ 5	22.70
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of bis(17-chloro-7-isocyano-15-phenyl-3,10-diazapentacyclo[10.7.1.02,10.04,9.016,20]icosa-1(19),2,4(9),5,7,12(20),13,15,17-nonaen-11-one);17-chloro-11-oxo-15-phenyl-3,10-diazapentacyclo[10.7.1.02,10.04,9.016,20]icosa-1(19),2,4(9),5,7,12(20),13,15,17-nonaene-6-carbonitrile;toluene?

The IUPAC name of bis(17-chloro-7-isocyano-15-phenyl-3,10-diazapentacyclo[10.7.1.02,10.04,9.016,20]icosa-1(19),2,4(9),5,7,12(20),13,15,17-nonaen-11-one);17-chloro-11-oxo-15-phenyl-3,10-diazapentacyclo[10.7.1.02,10.04,9.016,20]icosa-1(19),2,4(9),5,7,12(20),13,15,17-nonaene-6-carbonitrile;toluene (CID 159305162) is bis(17-chloro-7-isocyano-15-phenyl-3,10-diazapentacyclo[10.7.1.02,10.04,9.016,20]icosa-1(19),2,4(9),5,7,12(20),13,15,17-nonaen-11-one);17-chloro-11-oxo-15-phenyl-3,10-diazapentacyclo[10.7.1.02,10.04,9.016,20]icosa-1(19),2,4(9),5,7,12(20),13,15,17-nonaene-6-carbonitrile;toluene.

What is the SMILES notation for bis(17-chloro-7-isocyano-15-phenyl-3,10-diazapentacyclo[10.7.1.02,10.04,9.016,20]icosa-1(19),2,4(9),5,7,12(20),13,15,17-nonaen-11-one);17-chloro-11-oxo-15-phenyl-3,10-diazapentacyclo[10.7.1.02,10.04,9.016,20]icosa-1(19),2,4(9),5,7,12(20),13,15,17-nonaene-6-carbonitrile;toluene?

The canonical SMILES for bis(17-chloro-7-isocyano-15-phenyl-3,10-diazapentacyclo[10.7.1.02,10.04,9.016,20]icosa-1(19),2,4(9),5,7,12(20),13,15,17-nonaen-11-one);17-chloro-11-oxo-15-phenyl-3,10-diazapentacyclo[10.7.1.02,10.04,9.016,20]icosa-1(19),2,4(9),5,7,12(20),13,15,17-nonaene-6-carbonitrile;toluene is Cc1ccccc1.Cc1ccccc1.N#Cc1ccc2c(c1)nc1c3ccc(Cl)c4c(-c5ccccc5)ccc(c(=O)n21)c43.[C-]#[N+]c1ccc2nc3c4ccc(Cl)c5c(-c6ccccc6)ccc(c(=O)n3c2c1)c54.[C-]#[N+]c1ccc2nc3c4ccc(Cl)c5c(-c6ccccc6)ccc(c(=O)n3c2c1)c54.

What is the InChIKey of bis(17-chloro-7-isocyano-15-phenyl-3,10-diazapentacyclo[10.7.1.02,10.04,9.016,20]icosa-1(19),2,4(9),5,7,12(20),13,15,17-nonaen-11-one);17-chloro-11-oxo-15-phenyl-3,10-diazapentacyclo[10.7.1.02,10.04,9.016,20]icosa-1(19),2,4(9),5,7,12(20),13,15,17-nonaene-6-carbonitrile;toluene?

The InChIKey is LBVFCBYGFHZLIR-UHFFFAOYSA-N. The full InChI is InChI=1S/3C25H12ClN3O.2C7H8/c2*1-27-15-7-12-20-21(13-15)29-24(28-20)17-10-11-19(26)23-16(14-5-3-2-4-6-14)8-9-18(22(17)23)25(29)30;26-19-10-9-17-22-18(8-7-16(23(19)22)15-4-2-1-3-5-15)25(30)29-21-11-6-14(13-27)12-20(21)28-24(17)29;2*1-7-5-3-2-4-6-7/h2*2-13H;1-12H;2*2-6H,1H3.

What are the key properties of bis(17-chloro-7-isocyano-15-phenyl-3,10-diazapentacyclo[10.7.1.02,10.04,9.016,20]icosa-1(19),2,4(9),5,7,12(20),13,15,17-nonaen-11-one);17-chloro-11-oxo-15-phenyl-3,10-diazapentacyclo[10.7.1.02,10.04,9.016,20]icosa-1(19),2,4(9),5,7,12(20),13,15,17-nonaene-6-carbonitrile;toluene?

bis(17-chloro-7-isocyano-15-phenyl-3,10-diazapentacyclo[10.7.1.02,10.04,9.016,20]icosa-1(19),2,4(9),5,7,12(20),13,15,17-nonaen-11-one);17-chloro-11-oxo-15-phenyl-3,10-diazapentacyclo[10.7.1.02,10.04,9.016,20]icosa-1(19),2,4(9),5,7,12(20),13,15,17-nonaene-6-carbonitrile;toluene has a molecular weight of 1401.81 g/mol, XLogP of 22.70, 3 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for bis(17-chloro-7-isocyano-15-phenyl-3,10-diazapentacyclo[10.7.1.02,10.04,9.016,20]icosa-1(19),2,4(9),5,7,12(20),13,15,17-nonaen-11-one);17-chloro-11-oxo-15-phenyl-3,10-diazapentacyclo[10.7.1.02,10.04,9.016,20]icosa-1(19),2,4(9),5,7,12(20),13,15,17-nonaene-6-carbonitrile;toluene is sourced from PubChem (CID 159305162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).