5,6,7,8-tetrachloro-2,11-diazapentacyclo[10.8.0.02,10.04,9.014,19]icosa-1(20),4(9),5,7,10,12,14,16,18-nonaen-3-one;1,2,3,4-tetrachloro-7-(1,2,3,4-tetrachloro-11-oxoisoindolo[2,1-a]benzimidazol-7-yl)isoindolo[2,3-a]benzimidazol-11-one

C46H12Cl12N6O3 — CID 160693143

IUPAC5,6,7,8-tetrachloro-2,11-diazapentacyclo[10.8.0.02,10.04,9.014,19]icosa-1(20),4(9),5,7,10,12,14,16,18-nonaen-3-one;1,2,3,4-tetrachloro-7-(1,2,3,4-tetrachloro-11-oxoisoindolo[2,1-a]benzimidazol-7-yl)isoindolo[2,3-a]benzimidazol-11-one
SMILESO=C1c2c(Cl)c(Cl)c(Cl)c(Cl)c2-c2nc3cc(-c4ccc5c(c4)nc4n5C(=O)c5c(Cl)c(Cl)c(Cl)c(Cl)c5-4)ccc3n21.O=C1c2c(Cl)c(Cl)c(Cl)c(Cl)c2-c2nc3cc4ccccc4cc3n21
InChIInChI=1S/C28H6Cl8N4O2.C18H6Cl4N2O/c29-17-13-15(19(31)23(35)21(17)33)27(41)39-11-3-1-7(5-9(11)37-25(13)39)8-2-4-12-10(6-8)38-26-14-16(28(42)40(12)26)20(32)24(36)22(34)18(14)30;19-13-11-12(14(20)16(22)15(13)21)18(25)24-10-6-8-4-2-1-3-7(8)5-9(10)23-17(11)24/h1-6H;1-6H
InChIKeyRPQXDAFSJMOWEF-UHFFFAOYSA-N
MW1122.08 g/mol
LogP17.09
Rot. Bonds1

About 5,6,7,8-tetrachloro-2,11-diazapentacyclo[10.8.0.02,10.04,9.014,19]icosa-1(20),4(9),5,7,10,12,14,16,18-nonaen-3-one;1,2,3,4-tetrachloro-7-(1,2,3,4-tetrachloro-11-oxoisoindolo[2,1-a]benzimidazol-7-yl)isoindolo[2,3-a]benzimidazol-11-one

5,6,7,8-tetrachloro-2,11-diazapentacyclo[10.8.0.02,10.04,9.014,19]icosa-1(20),4(9),5,7,10,12,14,16,18-nonaen-3-one;1,2,3,4-tetrachloro-7-(1,2,3,4-tetrachloro-11-oxoisoindolo[2,1-a]benzimidazol-7-yl)isoindolo[2,3-a]benzimidazol-11-one (PubChem CID 160693143) has the molecular formula C46H12Cl12N6O3 and a molecular weight of 1122.08 g/mol. Its IUPAC name is 5,6,7,8-tetrachloro-2,11-diazapentacyclo[10.8.0.02,10.04,9.014,19]icosa-1(20),4(9),5,7,10,12,14,16,18-nonaen-3-one;1,2,3,4-tetrachloro-7-(1,2,3,4-tetrachloro-11-oxoisoindolo[2,1-a]benzimidazol-7-yl)isoindolo[2,3-a]benzimidazol-11-one.

Molecular Properties

Compound Name5,6,7,8-tetrachloro-2,11-diazapentacyclo[10.8.0.02,10.04,9.014,19]icosa-1(20),4(9),5,7,10,12,14,16,18-nonaen-3-one;1,2,3,4-tetrachloro-7-(1,2,3,4-tetrachloro-11-oxoisoindolo[2,1-a]benzimidazol-7-yl)isoindolo[2,3-a]benzimidazol-11-one
PubChem CID160693143
Molecular FormulaC46H12Cl12N6O3
Molecular Weight1122.08 g/mol
Exact Mass1115.72
IUPAC Name5,6,7,8-tetrachloro-2,11-diazapentacyclo[10.8.0.02,10.04,9.014,19]icosa-1(20),4(9),5,7,10,12,14,16,18-nonaen-3-one;1,2,3,4-tetrachloro-7-(1,2,3,4-tetrachloro-11-oxoisoindolo[2,1-a]benzimidazol-7-yl)isoindolo[2,3-a]benzimidazol-11-one
SMILESO=C1c2c(Cl)c(Cl)c(Cl)c(Cl)c2-c2nc3cc(-c4ccc5c(c4)nc4n5C(=O)c5c(Cl)c(Cl)c(Cl)c(Cl)c5-4)ccc3n21.O=C1c2c(Cl)c(Cl)c(Cl)c(Cl)c2-c2nc3cc4ccccc4cc3n21
InChIInChI=1S/C28H6Cl8N4O2.C18H6Cl4N2O/c29-17-13-15(19(31)23(35)21(17)33)27(41)39-11-3-1-7(5-9(11)37-25(13)39)8-2-4-12-10(6-8)38-26-14-16(28(42)40(12)26)20(32)24(36)22(34)18(14)30;19-13-11-12(14(20)16(22)15(13)21)18(25)24-10-6-8-4-2-1-3-7(8)5-9(10)23-17(11)24/h1-6H;1-6H
InChIKeyRPQXDAFSJMOWEF-UHFFFAOYSA-N
XLogP17.09
TPSA104.67 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds1
Heavy Atoms67
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001122.08
LogP ≤ 517.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

Analyze 5,6,7,8-tetrachloro-2,11-diazapentacyclo[10.8.0.02,10.04,9.014,19]icosa-1(20),4(9),5,7,10,12,14,16,18-nonaen-3-one;1,2,3,4-tetrachloro-7-(1,2,3,4-tetrachloro-11-oxoisoindolo[2,1-a]benzimidazol-7-yl)isoindolo[2,3-a]benzimidazol-11-one with MolForge

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Related Compounds

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7-phenylisoindolo[2,3-a]benzimidazol-11-one
CID 23881857
7-tert-butyl-1,2,3,4-tetraphenylisoindolo[2,3-a]benzimidazol-11-one
CID 91160153
5-[3-(9,10-dinaphthalen-2-ylanthracen-2-yl)phenyl]-1,2-diphenylbenzimidazole
CID 88598537
5-(4-hexacyclo[24.4.0.02,7.08,13.014,19.020,25]triaconta-1(30),2(7),3,5,8,10,12,14,16,18,20,22,24,26,28-pentadecaenyl)-1,2-diphenylbenzimidazole
CID 130269142
1-(9,10-diphenylanthracen-2-yl)-2,5-diphenylbenzimidazole
CID 58953775
methoxyethane;1,2,3,4-tetraphenylisoindolo[2,3-a]benzimidazol-11-one
CID 54246680
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CID 58953757
1-phenyl-2-(3-phenylphenyl)-5-[10-(2-phenylphenyl)anthracen-9-yl]benzimidazole
CID 59010697
2-(2,6-diphenyl-4-pyridinyl)-5-(10-naphthalen-2-ylanthracen-9-yl)-1-phenylbenzimidazole
CID 59010716
5-(3-bromophenyl)-1,2-diphenylbenzimidazole
CID 122424996
2-(3H-naphthalen-3-id-2-yl)-3-phenylbenzo[f]benzimidazole;platinum
CID 59403957

Frequently Asked Questions

What is the IUPAC name of 5,6,7,8-tetrachloro-2,11-diazapentacyclo[10.8.0.02,10.04,9.014,19]icosa-1(20),4(9),5,7,10,12,14,16,18-nonaen-3-one;1,2,3,4-tetrachloro-7-(1,2,3,4-tetrachloro-11-oxoisoindolo[2,1-a]benzimidazol-7-yl)isoindolo[2,3-a]benzimidazol-11-one?
The IUPAC name of 5,6,7,8-tetrachloro-2,11-diazapentacyclo[10.8.0.02,10.04,9.014,19]icosa-1(20),4(9),5,7,10,12,14,16,18-nonaen-3-one;1,2,3,4-tetrachloro-7-(1,2,3,4-tetrachloro-11-oxoisoindolo[2,1-a]benzimidazol-7-yl)isoindolo[2,3-a]benzimidazol-11-one (CID 160693143) is 5,6,7,8-tetrachloro-2,11-diazapentacyclo[10.8.0.02,10.04,9.014,19]icosa-1(20),4(9),5,7,10,12,14,16,18-nonaen-3-one;1,2,3,4-tetrachloro-7-(1,2,3,4-tetrachloro-11-oxoisoindolo[2,1-a]benzimidazol-7-yl)isoindolo[2,3-a]benzimidazol-11-one.
What is the SMILES notation for 5,6,7,8-tetrachloro-2,11-diazapentacyclo[10.8.0.02,10.04,9.014,19]icosa-1(20),4(9),5,7,10,12,14,16,18-nonaen-3-one;1,2,3,4-tetrachloro-7-(1,2,3,4-tetrachloro-11-oxoisoindolo[2,1-a]benzimidazol-7-yl)isoindolo[2,3-a]benzimidazol-11-one?
The canonical SMILES for 5,6,7,8-tetrachloro-2,11-diazapentacyclo[10.8.0.02,10.04,9.014,19]icosa-1(20),4(9),5,7,10,12,14,16,18-nonaen-3-one;1,2,3,4-tetrachloro-7-(1,2,3,4-tetrachloro-11-oxoisoindolo[2,1-a]benzimidazol-7-yl)isoindolo[2,3-a]benzimidazol-11-one is O=C1c2c(Cl)c(Cl)c(Cl)c(Cl)c2-c2nc3cc(-c4ccc5c(c4)nc4n5C(=O)c5c(Cl)c(Cl)c(Cl)c(Cl)c5-4)ccc3n21.O=C1c2c(Cl)c(Cl)c(Cl)c(Cl)c2-c2nc3cc4ccccc4cc3n21.
What is the InChIKey of 5,6,7,8-tetrachloro-2,11-diazapentacyclo[10.8.0.02,10.04,9.014,19]icosa-1(20),4(9),5,7,10,12,14,16,18-nonaen-3-one;1,2,3,4-tetrachloro-7-(1,2,3,4-tetrachloro-11-oxoisoindolo[2,1-a]benzimidazol-7-yl)isoindolo[2,3-a]benzimidazol-11-one?
The InChIKey is RPQXDAFSJMOWEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H6Cl8N4O2.C18H6Cl4N2O/c29-17-13-15(19(31)23(35)21(17)33)27(41)39-11-3-1-7(5-9(11)37-25(13)39)8-2-4-12-10(6-8)38-26-14-16(28(42)40(12)26)20(32)24(36)22(34)18(14)30;19-13-11-12(14(20)16(22)15(13)21)18(25)24-10-6-8-4-2-1-3-7(8)5-9(10)23-17(11)24/h1-6H;1-6H.
What are the key properties of 5,6,7,8-tetrachloro-2,11-diazapentacyclo[10.8.0.02,10.04,9.014,19]icosa-1(20),4(9),5,7,10,12,14,16,18-nonaen-3-one;1,2,3,4-tetrachloro-7-(1,2,3,4-tetrachloro-11-oxoisoindolo[2,1-a]benzimidazol-7-yl)isoindolo[2,3-a]benzimidazol-11-one?
5,6,7,8-tetrachloro-2,11-diazapentacyclo[10.8.0.02,10.04,9.014,19]icosa-1(20),4(9),5,7,10,12,14,16,18-nonaen-3-one;1,2,3,4-tetrachloro-7-(1,2,3,4-tetrachloro-11-oxoisoindolo[2,1-a]benzimidazol-7-yl)isoindolo[2,3-a]benzimidazol-11-one has a molecular weight of 1122.08 g/mol, XLogP of 17.09, 1 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 5,6,7,8-tetrachloro-2,11-diazapentacyclo[10.8.0.02,10.04,9.014,19]icosa-1(20),4(9),5,7,10,12,14,16,18-nonaen-3-one;1,2,3,4-tetrachloro-7-(1,2,3,4-tetrachloro-11-oxoisoindolo[2,1-a]benzimidazol-7-yl)isoindolo[2,3-a]benzimidazol-11-one is sourced from PubChem (CID 160693143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).