CID 158143458

C246H239Br4Cl8N24NaO12P6Pd2S2Sn3 — CID 158143458

IUPAC—
SMILESCCOC(C)(OCC)OCC.CO.C[Sn](C)C.C[Sn](C)C.Cc1ccc(S(=O)(=O)n2ccc3c(-c4cnc5nc(C)n(Cc6ccc(Cl)cc6)c5c4)cn(C)c(=O)c32)cc1.Cc1ccc(S(=O)(=O)n2ccc3c(Br)cn(C)c(=O)c32)cc1.Cc1nc2ncc(-c3cn(C)c(=O)c4[nH]ccc34)cc2n1Cc1ccc(Cl)cc1.Cc1nc2ncc(Br)cc2n1Cc1ccc(Cl)cc1.Cc1nc2ncc(Br)cc2n1Cc1ccc(Cl)cc1.Cc1nc2ncc([Sn](C)(C)C)cc2n1Cc1ccc(Cl)cc1.Cl[Pd]Cl.Nc1ncc(Br)cc1NCc1ccc(Cl)cc1.[Na+].[OH-].[Pd].c1ccc(P(c2ccccc2)c2ccccc2)cc1.c1ccc(P(c2ccccc2)c2ccccc2)cc1.c1ccc(P(c2ccccc2)c2ccccc2)cc1.c1ccc(P(c2ccccc2)c2ccccc2)cc1.c1ccc(P(c2ccccc2)c2ccccc2)cc1.c1ccc(P(c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C29H24ClN5O3S.C22H18ClN5O.6C18H15P.C15H13BrN2O3S.2C14H11BrClN3.C14H11ClN3.C12H11BrClN3.C8H18O3.CH4O.9CH3.2ClH.Na.H2O.2Pd.3Sn/c1-18-4-10-23(11-5-18)39(37,38)35-13-12-24-25(17-33(3)29(36)27(24)35)21-14-26-28(31-15-21)32-19(2)34(26)16-20-6-8-22(30)9-7-20;1-13-26-21-19(28(13)11-14-3-5-16(23)6-4-14)9-15(10-25-21)18-12-27(2)22(29)20-17(18)7-8-24-20;6*1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;1-10-3-5-11(6-4-10)22(20,21)18-8-7-12-13(16)9-17(2)15(19)14(12)18;2*1-9-18-14-13(6-11(15)7-17-14)19(9)8-10-2-4-12(16)5-3-10;1-10-17-14-13(3-2-8-16-14)18(10)9-11-4-6-12(15)7-5-11;13-9-5-11(12(15)17-7-9)16-6-8-1-3-10(14)4-2-8;1-5-9-8(4,10-6-2)11-7-3;1-2;;;;;;;;;;;;;;;;;;/h4-15,17H,16H2,1-3H3;3-10,12,24H,11H2,1-2H3;6*1-15H;3-9H,1-2H3;2*2-7H,8H2,1H3;3-8H,9H2,1H3;1-5,7,16H,6H2,(H2,15,17);5-7H2,1-4H3;2H,1H3;9*1H3;2*1H;;1H2;;;;;/q;;;;;;;;;;;;;;;;;;;;;;;;;;+1;;;+2;;;/p-3
InChIKeyFUFORFKHCBADKG-UHFFFAOYSA-K
MW5168.96 g/mol
LogP51.32
Rot. Bonds44

About CID 158143458

CID 158143458 (PubChem CID 158143458) has the molecular formula C246H239Br4Cl8N24NaO12P6Pd2S2Sn3 and a molecular weight of 5168.96 g/mol.

Molecular Properties

Compound NameCID 158143458
PubChem CID158143458
Molecular FormulaC246H239Br4Cl8N24NaO12P6Pd2S2Sn3
Molecular Weight5168.96 g/mol
Exact Mass5160.60
IUPAC Name—
SMILESCCOC(C)(OCC)OCC.CO.C[Sn](C)C.C[Sn](C)C.Cc1ccc(S(=O)(=O)n2ccc3c(-c4cnc5nc(C)n(Cc6ccc(Cl)cc6)c5c4)cn(C)c(=O)c32)cc1.Cc1ccc(S(=O)(=O)n2ccc3c(Br)cn(C)c(=O)c32)cc1.Cc1nc2ncc(-c3cn(C)c(=O)c4[nH]ccc34)cc2n1Cc1ccc(Cl)cc1.Cc1nc2ncc(Br)cc2n1Cc1ccc(Cl)cc1.Cc1nc2ncc(Br)cc2n1Cc1ccc(Cl)cc1.Cc1nc2ncc([Sn](C)(C)C)cc2n1Cc1ccc(Cl)cc1.Cl[Pd]Cl.Nc1ncc(Br)cc1NCc1ccc(Cl)cc1.[Na+].[OH-].[Pd].c1ccc(P(c2ccccc2)c2ccccc2)cc1.c1ccc(P(c2ccccc2)c2ccccc2)cc1.c1ccc(P(c2ccccc2)c2ccccc2)cc1.c1ccc(P(c2ccccc2)c2ccccc2)cc1.c1ccc(P(c2ccccc2)c2ccccc2)cc1.c1ccc(P(c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C29H24ClN5O3S.C22H18ClN5O.6C18H15P.C15H13BrN2O3S.2C14H11BrClN3.C14H11ClN3.C12H11BrClN3.C8H18O3.CH4O.9CH3.2ClH.Na.H2O.2Pd.3Sn/c1-18-4-10-23(11-5-18)39(37,38)35-13-12-24-25(17-33(3)29(36)27(24)35)21-14-26-28(31-15-21)32-19(2)34(26)16-20-6-8-22(30)9-7-20;1-13-26-21-19(28(13)11-14-3-5-16(23)6-4-14)9-15(10-25-21)18-12-27(2)22(29)20-17(18)7-8-24-20;6*1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;1-10-3-5-11(6-4-10)22(20,21)18-8-7-12-13(16)9-17(2)15(19)14(12)18;2*1-9-18-14-13(6-11(15)7-17-14)19(9)8-10-2-4-12(16)5-3-10;1-10-17-14-13(3-2-8-16-14)18(10)9-11-4-6-12(15)7-5-11;13-9-5-11(12(15)17-7-9)16-6-8-1-3-10(14)4-2-8;1-5-9-8(4,10-6-2)11-7-3;1-2;;;;;;;;;;;;;;;;;;/h4-15,17H,16H2,1-3H3;3-10,12,24H,11H2,1-2H3;6*1-15H;3-9H,1-2H3;2*2-7H,8H2,1H3;3-8H,9H2,1H3;1-5,7,16H,6H2,(H2,15,17);5-7H2,1-4H3;2H,1H3;9*1H3;2*1H;;1H2;;;;;/q;;;;;;;;;;;;;;;;;;;;;;;;;;+1;;;+2;;;/p-3
InChIKeyFUFORFKHCBADKG-UHFFFAOYSA-K
XLogP51.32
TPSA442.34 Ų
H-Bond Donors4
H-Bond Acceptors35
Rotatable Bonds44
Heavy Atoms308
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5005168.96
LogP ≤ 551.32
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1035

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Frequently Asked Questions

What is the IUPAC name of CID 158143458?
The IUPAC name of CID 158143458 (CID 158143458) is not available.
What is the SMILES notation for CID 158143458?
The canonical SMILES for CID 158143458 is CCOC(C)(OCC)OCC.CO.C[Sn](C)C.C[Sn](C)C.Cc1ccc(S(=O)(=O)n2ccc3c(-c4cnc5nc(C)n(Cc6ccc(Cl)cc6)c5c4)cn(C)c(=O)c32)cc1.Cc1ccc(S(=O)(=O)n2ccc3c(Br)cn(C)c(=O)c32)cc1.Cc1nc2ncc(-c3cn(C)c(=O)c4[nH]ccc34)cc2n1Cc1ccc(Cl)cc1.Cc1nc2ncc(Br)cc2n1Cc1ccc(Cl)cc1.Cc1nc2ncc(Br)cc2n1Cc1ccc(Cl)cc1.Cc1nc2ncc([Sn](C)(C)C)cc2n1Cc1ccc(Cl)cc1.Cl[Pd]Cl.Nc1ncc(Br)cc1NCc1ccc(Cl)cc1.[Na+].[OH-].[Pd].c1ccc(P(c2ccccc2)c2ccccc2)cc1.c1ccc(P(c2ccccc2)c2ccccc2)cc1.c1ccc(P(c2ccccc2)c2ccccc2)cc1.c1ccc(P(c2ccccc2)c2ccccc2)cc1.c1ccc(P(c2ccccc2)c2ccccc2)cc1.c1ccc(P(c2ccccc2)c2ccccc2)cc1.
What is the InChIKey of CID 158143458?
The InChIKey is FUFORFKHCBADKG-UHFFFAOYSA-K. The full InChI is InChI=1S/C29H24ClN5O3S.C22H18ClN5O.6C18H15P.C15H13BrN2O3S.2C14H11BrClN3.C14H11ClN3.C12H11BrClN3.C8H18O3.CH4O.9CH3.2ClH.Na.H2O.2Pd.3Sn/c1-18-4-10-23(11-5-18)39(37,38)35-13-12-24-25(17-33(3)29(36)27(24)35)21-14-26-28(31-15-21)32-19(2)34(26)16-20-6-8-22(30)9-7-20;1-13-26-21-19(28(13)11-14-3-5-16(23)6-4-14)9-15(10-25-21)18-12-27(2)22(29)20-17(18)7-8-24-20;6*1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;1-10-3-5-11(6-4-10)22(20,21)18-8-7-12-13(16)9-17(2)15(19)14(12)18;2*1-9-18-14-13(6-11(15)7-17-14)19(9)8-10-2-4-12(16)5-3-10;1-10-17-14-13(3-2-8-16-14)18(10)9-11-4-6-12(15)7-5-11;13-9-5-11(12(15)17-7-9)16-6-8-1-3-10(14)4-2-8;1-5-9-8(4,10-6-2)11-7-3;1-2;;;;;;;;;;;;;;;;;;/h4-15,17H,16H2,1-3H3;3-10,12,24H,11H2,1-2H3;6*1-15H;3-9H,1-2H3;2*2-7H,8H2,1H3;3-8H,9H2,1H3;1-5,7,16H,6H2,(H2,15,17);5-7H2,1-4H3;2H,1H3;9*1H3;2*1H;;1H2;;;;;/q;;;;;;;;;;;;;;;;;;;;;;;;;;+1;;;+2;;;/p-3.
What are the key properties of CID 158143458?
CID 158143458 has a molecular weight of 5168.96 g/mol, XLogP of 51.32, 44 rotatable bonds, 4 hydrogen bond donors, and 35 hydrogen bond acceptors.
Where does this data come from?
All data for CID 158143458 is sourced from PubChem (CID 158143458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).