CID 159881570

C194H142Al4F7N23O9SiZn4 — CID 159881570

IUPAC—
SMILESCC1(C)C(c2ccccc2O)=NC(c2ccccc2)=C1c1ccccc1.Cc1ccccc1-n1c(-c2ccccc2O)nc(-c2ccccc2)c1-c1ccccc1.Fc1ccc(-c2nc3cccnc3n2-c2ccccc2)c(O[AlH])c1.Oc1ccccc1-c1nc(-c2ccc(C(F)(F)F)cc2)c(-c2ccc(C(F)(F)F)cc2)n1-c1ccccc1.Oc1ccccc1-c1nc(-c2ccccn2)c(-c2ccccn2)n1-c1ccccc1.[AlH]Oc1ccccc1-c1nc2nccnc2n1-c1ccccc1.[AlH]Oc1cccnc1-c1nc2cccnc2n1-c1ccccc1.[Zn].[Zn].[Zn].[Zn].c1ccc(-n2c(-c3ccccc3O[Al]O[Si](c3ccccc3)(c3ccccc3)c3ccccc3)nc3cccnc32)cc1
InChIInChI=1S/C29H18F6N2O.C28H22N2O.C25H18N4O.C24H21NO.C18H12FN3O.C18H13N3O.C18H15OSi.2C17H12N4O.4Al.4Zn.3H/c30-28(31,32)20-14-10-18(11-15-20)25-26(19-12-16-21(17-13-19)29(33,34)35)37(22-6-2-1-3-7-22)27(36-25)23-8-4-5-9-24(23)38;1-20-12-8-10-18-24(20)30-27(22-15-6-3-7-16-22)26(21-13-4-2-5-14-21)29-28(30)23-17-9-11-19-25(23)31;30-22-15-5-4-12-19(22)25-28-23(20-13-6-8-16-26-20)24(21-14-7-9-17-27-21)29(25)18-10-2-1-3-11-18;1-24(2)21(17-11-5-3-6-12-17)22(18-13-7-4-8-14-18)25-23(24)19-15-9-10-16-20(19)26;19-12-8-9-14(16(23)11-12)17-21-15-7-4-10-20-18(15)22(17)13-5-2-1-3-6-13;22-16-11-5-4-9-14(16)17-20-15-10-6-12-19-18(15)21(17)13-7-2-1-3-8-13;19-20(16-10-4-1-5-11-16,17-12-6-2-7-13-17)18-14-8-3-9-15-18;22-14-9-5-10-18-15(14)17-20-13-8-4-11-19-16(13)21(17)12-6-2-1-3-7-12;22-14-9-5-4-8-13(14)16-20-15-17(19-11-10-18-15)21(16)12-6-2-1-3-7-12;;;;;;;;;;;/h1-17,38H;2-19,31H,1H3;1-17,30H;3-16,26H,1-2H3;1-11,23H;1-12,22H;1-15H;2*1-11,22H;;;;;;;;;;;/q;;;;;;-1;;;3*+1;+2;;;;;;;/p-4
InChIKeyZTPOJKIPHGDIOJ-UHFFFAOYSA-J
MW3469.98 g/mol
LogP41.11
Rot. Bonds33

About CID 159881570

CID 159881570 (PubChem CID 159881570) has the molecular formula C194H142Al4F7N23O9SiZn4 and a molecular weight of 3469.98 g/mol.

Molecular Properties

Compound NameCID 159881570
PubChem CID159881570
Molecular FormulaC194H142Al4F7N23O9SiZn4
Molecular Weight3469.98 g/mol
Exact Mass3461.74
IUPAC Name—
SMILESCC1(C)C(c2ccccc2O)=NC(c2ccccc2)=C1c1ccccc1.Cc1ccccc1-n1c(-c2ccccc2O)nc(-c2ccccc2)c1-c1ccccc1.Fc1ccc(-c2nc3cccnc3n2-c2ccccc2)c(O[AlH])c1.Oc1ccccc1-c1nc(-c2ccc(C(F)(F)F)cc2)c(-c2ccc(C(F)(F)F)cc2)n1-c1ccccc1.Oc1ccccc1-c1nc(-c2ccccn2)c(-c2ccccn2)n1-c1ccccc1.[AlH]Oc1ccccc1-c1nc2nccnc2n1-c1ccccc1.[AlH]Oc1cccnc1-c1nc2cccnc2n1-c1ccccc1.[Zn].[Zn].[Zn].[Zn].c1ccc(-n2c(-c3ccccc3O[Al]O[Si](c3ccccc3)(c3ccccc3)c3ccccc3)nc3cccnc32)cc1
InChIInChI=1S/C29H18F6N2O.C28H22N2O.C25H18N4O.C24H21NO.C18H12FN3O.C18H13N3O.C18H15OSi.2C17H12N4O.4Al.4Zn.3H/c30-28(31,32)20-14-10-18(11-15-20)25-26(19-12-16-21(17-13-19)29(33,34)35)37(22-6-2-1-3-7-22)27(36-25)23-8-4-5-9-24(23)38;1-20-12-8-10-18-24(20)30-27(22-15-6-3-7-16-22)26(21-13-4-2-5-14-21)29-28(30)23-17-9-11-19-25(23)31;30-22-15-5-4-12-19(22)25-28-23(20-13-6-8-16-26-20)24(21-14-7-9-17-27-21)29(25)18-10-2-1-3-11-18;1-24(2)21(17-11-5-3-6-12-17)22(18-13-7-4-8-14-18)25-23(24)19-15-9-10-16-20(19)26;19-12-8-9-14(16(23)11-12)17-21-15-7-4-10-20-18(15)22(17)13-5-2-1-3-6-13;22-16-11-5-4-9-14(16)17-20-15-10-6-12-19-18(15)21(17)13-7-2-1-3-8-13;19-20(16-10-4-1-5-11-16,17-12-6-2-7-13-17)18-14-8-3-9-15-18;22-14-9-5-10-18-15(14)17-20-13-8-4-11-19-16(13)21(17)12-6-2-1-3-7-12;22-14-9-5-4-8-13(14)16-20-15-17(19-11-10-18-15)21(16)12-6-2-1-3-7-12;;;;;;;;;;;/h1-17,38H;2-19,31H,1H3;1-17,30H;3-16,26H,1-2H3;1-11,23H;1-12,22H;1-15H;2*1-11,22H;;;;;;;;;;;/q;;;;;;-1;;;3*+1;+2;;;;;;;/p-4
InChIKeyZTPOJKIPHGDIOJ-UHFFFAOYSA-J
XLogP41.11
TPSA367.29 Ų
H-Bond Donors4
H-Bond Acceptors32
Rotatable Bonds33
Heavy Atoms242
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5003469.98
LogP ≤ 541.11
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1032

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'stilbene', 'substructure': 'N/A'}, {'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of CID 159881570?
The IUPAC name of CID 159881570 (CID 159881570) is not available.
What is the SMILES notation for CID 159881570?
The canonical SMILES for CID 159881570 is CC1(C)C(c2ccccc2O)=NC(c2ccccc2)=C1c1ccccc1.Cc1ccccc1-n1c(-c2ccccc2O)nc(-c2ccccc2)c1-c1ccccc1.Fc1ccc(-c2nc3cccnc3n2-c2ccccc2)c(O[AlH])c1.Oc1ccccc1-c1nc(-c2ccc(C(F)(F)F)cc2)c(-c2ccc(C(F)(F)F)cc2)n1-c1ccccc1.Oc1ccccc1-c1nc(-c2ccccn2)c(-c2ccccn2)n1-c1ccccc1.[AlH]Oc1ccccc1-c1nc2nccnc2n1-c1ccccc1.[AlH]Oc1cccnc1-c1nc2cccnc2n1-c1ccccc1.[Zn].[Zn].[Zn].[Zn].c1ccc(-n2c(-c3ccccc3O[Al]O[Si](c3ccccc3)(c3ccccc3)c3ccccc3)nc3cccnc32)cc1.
What is the InChIKey of CID 159881570?
The InChIKey is ZTPOJKIPHGDIOJ-UHFFFAOYSA-J. The full InChI is InChI=1S/C29H18F6N2O.C28H22N2O.C25H18N4O.C24H21NO.C18H12FN3O.C18H13N3O.C18H15OSi.2C17H12N4O.4Al.4Zn.3H/c30-28(31,32)20-14-10-18(11-15-20)25-26(19-12-16-21(17-13-19)29(33,34)35)37(22-6-2-1-3-7-22)27(36-25)23-8-4-5-9-24(23)38;1-20-12-8-10-18-24(20)30-27(22-15-6-3-7-16-22)26(21-13-4-2-5-14-21)29-28(30)23-17-9-11-19-25(23)31;30-22-15-5-4-12-19(22)25-28-23(20-13-6-8-16-26-20)24(21-14-7-9-17-27-21)29(25)18-10-2-1-3-11-18;1-24(2)21(17-11-5-3-6-12-17)22(18-13-7-4-8-14-18)25-23(24)19-15-9-10-16-20(19)26;19-12-8-9-14(16(23)11-12)17-21-15-7-4-10-20-18(15)22(17)13-5-2-1-3-6-13;22-16-11-5-4-9-14(16)17-20-15-10-6-12-19-18(15)21(17)13-7-2-1-3-8-13;19-20(16-10-4-1-5-11-16,17-12-6-2-7-13-17)18-14-8-3-9-15-18;22-14-9-5-10-18-15(14)17-20-13-8-4-11-19-16(13)21(17)12-6-2-1-3-7-12;22-14-9-5-4-8-13(14)16-20-15-17(19-11-10-18-15)21(16)12-6-2-1-3-7-12;;;;;;;;;;;/h1-17,38H;2-19,31H,1H3;1-17,30H;3-16,26H,1-2H3;1-11,23H;1-12,22H;1-15H;2*1-11,22H;;;;;;;;;;;/q;;;;;;-1;;;3*+1;+2;;;;;;;/p-4.
What are the key properties of CID 159881570?
CID 159881570 has a molecular weight of 3469.98 g/mol, XLogP of 41.11, 33 rotatable bonds, 4 hydrogen bond donors, and 32 hydrogen bond acceptors.
Where does this data come from?
All data for CID 159881570 is sourced from PubChem (CID 159881570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).