CID 158243353

C237H235B6Br9ClCuFN6O10P4Pd — CID 158243353

IUPAC—
SMILESBrc1cc(-n2c3ccccc3c3ccccc32)cc(-n2c3ccccc3c3ccccc32)c1.Brc1cc(Br)cc(Br)c1.Brc1ccc(-c2cccc3ccccc23)cc1.Brc1ccc(Br)cc1.Brc1cncc(Br)c1.C.C.C.C.C.C.C.C.CB1OC(C)(C)C(C)(C)O1.CB1OC(C)(C)C(C)(C)O1.CC1(C)OB(c2cc(-n3c4ccccc4c4ccccc43)cc(-n3c4ccccc4c4ccccc43)c2)OC1(C)C.CC1(C)OB(c2ccc(-c3cccc4ccccc34)cc2)OC1(C)C.Cl[Cu].F.OB(O)c1cccc2ccccc12.[B].[Pd].c1ccc(P(c2ccccc2)c2ccccc2)cc1.c1ccc(P(c2ccccc2)c2ccccc2)cc1.c1ccc(P(c2ccccc2)c2ccccc2)cc1.c1ccc(P(c2ccccc2)c2ccccc2)cc1.c1ccc2c(c1)[nH]c1ccccc12
InChIInChI=1S/C36H31BN2O2.C30H19BrN2.C22H23BO2.4C18H15P.C16H11Br.C12H9N.C10H9BO2.2C7H15BO2.C6H3Br3.C6H4Br2.C5H3Br2N.8CH4.B.ClH.Cu.FH.Pd/c1-35(2)36(3,4)41-37(40-35)24-21-25(38-31-17-9-5-13-27(31)28-14-6-10-18-32(28)38)23-26(22-24)39-33-19-11-7-15-29(33)30-16-8-12-20-34(30)39;31-20-17-21(32-27-13-5-1-9-23(27)24-10-2-6-14-28(24)32)19-22(18-20)33-29-15-7-3-11-25(29)26-12-4-8-16-30(26)33;1-21(2)22(3,4)25-23(24-21)18-14-12-17(13-15-18)20-11-7-9-16-8-5-6-10-19(16)20;4*1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;17-14-10-8-13(9-11-14)16-7-3-5-12-4-1-2-6-15(12)16;1-3-7-11-9(5-1)10-6-2-4-8-12(10)13-11;12-11(13)10-7-3-5-8-4-1-2-6-9(8)10;2*1-6(2)7(3,4)10-8(5)9-6;7-4-1-5(8)3-6(9)2-4;7-5-1-2-6(8)4-3-5;6-4-1-5(7)3-8-2-4;;;;;;;;;;;;;/h5-23H,1-4H3;1-19H;5-15H,1-4H3;4*1-15H;1-11H;1-8,13H;1-7,12-13H;2*1-5H3;1-3H;1-4H;1-3H;8*1H4;;1H;;1H;/q;;;;;;;;;;;;;;;;;;;;;;;;;+1;;/p-1
InChIKeyLCCCBQJVMIZIIY-UHFFFAOYSA-M
MW4459.84 g/mol
LogP63.27
Rot. Bonds21

About CID 158243353

CID 158243353 (PubChem CID 158243353) has the molecular formula C237H235B6Br9ClCuFN6O10P4Pd and a molecular weight of 4459.84 g/mol.

Molecular Properties

Compound NameCID 158243353
PubChem CID158243353
Molecular FormulaC237H235B6Br9ClCuFN6O10P4Pd
Molecular Weight4459.84 g/mol
Exact Mass4447.82
IUPAC Name—
SMILESBrc1cc(-n2c3ccccc3c3ccccc32)cc(-n2c3ccccc3c3ccccc32)c1.Brc1cc(Br)cc(Br)c1.Brc1ccc(-c2cccc3ccccc23)cc1.Brc1ccc(Br)cc1.Brc1cncc(Br)c1.C.C.C.C.C.C.C.C.CB1OC(C)(C)C(C)(C)O1.CB1OC(C)(C)C(C)(C)O1.CC1(C)OB(c2cc(-n3c4ccccc4c4ccccc43)cc(-n3c4ccccc4c4ccccc43)c2)OC1(C)C.CC1(C)OB(c2ccc(-c3cccc4ccccc34)cc2)OC1(C)C.Cl[Cu].F.OB(O)c1cccc2ccccc12.[B].[Pd].c1ccc(P(c2ccccc2)c2ccccc2)cc1.c1ccc(P(c2ccccc2)c2ccccc2)cc1.c1ccc(P(c2ccccc2)c2ccccc2)cc1.c1ccc(P(c2ccccc2)c2ccccc2)cc1.c1ccc2c(c1)[nH]c1ccccc12
InChIInChI=1S/C36H31BN2O2.C30H19BrN2.C22H23BO2.4C18H15P.C16H11Br.C12H9N.C10H9BO2.2C7H15BO2.C6H3Br3.C6H4Br2.C5H3Br2N.8CH4.B.ClH.Cu.FH.Pd/c1-35(2)36(3,4)41-37(40-35)24-21-25(38-31-17-9-5-13-27(31)28-14-6-10-18-32(28)38)23-26(22-24)39-33-19-11-7-15-29(33)30-16-8-12-20-34(30)39;31-20-17-21(32-27-13-5-1-9-23(27)24-10-2-6-14-28(24)32)19-22(18-20)33-29-15-7-3-11-25(29)26-12-4-8-16-30(26)33;1-21(2)22(3,4)25-23(24-21)18-14-12-17(13-15-18)20-11-7-9-16-8-5-6-10-19(16)20;4*1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;17-14-10-8-13(9-11-14)16-7-3-5-12-4-1-2-6-15(12)16;1-3-7-11-9(5-1)10-6-2-4-8-12(10)13-11;12-11(13)10-7-3-5-8-4-1-2-6-9(8)10;2*1-6(2)7(3,4)10-8(5)9-6;7-4-1-5(8)3-6(9)2-4;7-5-1-2-6(8)4-3-5;6-4-1-5(7)3-8-2-4;;;;;;;;;;;;;/h5-23H,1-4H3;1-19H;5-15H,1-4H3;4*1-15H;1-11H;1-8,13H;1-7,12-13H;2*1-5H3;1-3H;1-4H;1-3H;8*1H4;;1H;;1H;/q;;;;;;;;;;;;;;;;;;;;;;;;;+1;;/p-1
InChIKeyLCCCBQJVMIZIIY-UHFFFAOYSA-M
XLogP63.27
TPSA162.70 Ų
H-Bond Donors3
H-Bond Acceptors15
Rotatable Bonds21
Heavy Atoms276
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5004459.84
LogP ≤ 563.27
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of CID 158243353?
The IUPAC name of CID 158243353 (CID 158243353) is not available.
What is the SMILES notation for CID 158243353?
The canonical SMILES for CID 158243353 is Brc1cc(-n2c3ccccc3c3ccccc32)cc(-n2c3ccccc3c3ccccc32)c1.Brc1cc(Br)cc(Br)c1.Brc1ccc(-c2cccc3ccccc23)cc1.Brc1ccc(Br)cc1.Brc1cncc(Br)c1.C.C.C.C.C.C.C.C.CB1OC(C)(C)C(C)(C)O1.CB1OC(C)(C)C(C)(C)O1.CC1(C)OB(c2cc(-n3c4ccccc4c4ccccc43)cc(-n3c4ccccc4c4ccccc43)c2)OC1(C)C.CC1(C)OB(c2ccc(-c3cccc4ccccc34)cc2)OC1(C)C.Cl[Cu].F.OB(O)c1cccc2ccccc12.[B].[Pd].c1ccc(P(c2ccccc2)c2ccccc2)cc1.c1ccc(P(c2ccccc2)c2ccccc2)cc1.c1ccc(P(c2ccccc2)c2ccccc2)cc1.c1ccc(P(c2ccccc2)c2ccccc2)cc1.c1ccc2c(c1)[nH]c1ccccc12.
What is the InChIKey of CID 158243353?
The InChIKey is LCCCBQJVMIZIIY-UHFFFAOYSA-M. The full InChI is InChI=1S/C36H31BN2O2.C30H19BrN2.C22H23BO2.4C18H15P.C16H11Br.C12H9N.C10H9BO2.2C7H15BO2.C6H3Br3.C6H4Br2.C5H3Br2N.8CH4.B.ClH.Cu.FH.Pd/c1-35(2)36(3,4)41-37(40-35)24-21-25(38-31-17-9-5-13-27(31)28-14-6-10-18-32(28)38)23-26(22-24)39-33-19-11-7-15-29(33)30-16-8-12-20-34(30)39;31-20-17-21(32-27-13-5-1-9-23(27)24-10-2-6-14-28(24)32)19-22(18-20)33-29-15-7-3-11-25(29)26-12-4-8-16-30(26)33;1-21(2)22(3,4)25-23(24-21)18-14-12-17(13-15-18)20-11-7-9-16-8-5-6-10-19(16)20;4*1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;17-14-10-8-13(9-11-14)16-7-3-5-12-4-1-2-6-15(12)16;1-3-7-11-9(5-1)10-6-2-4-8-12(10)13-11;12-11(13)10-7-3-5-8-4-1-2-6-9(8)10;2*1-6(2)7(3,4)10-8(5)9-6;7-4-1-5(8)3-6(9)2-4;7-5-1-2-6(8)4-3-5;6-4-1-5(7)3-8-2-4;;;;;;;;;;;;;/h5-23H,1-4H3;1-19H;5-15H,1-4H3;4*1-15H;1-11H;1-8,13H;1-7,12-13H;2*1-5H3;1-3H;1-4H;1-3H;8*1H4;;1H;;1H;/q;;;;;;;;;;;;;;;;;;;;;;;;;+1;;/p-1.
What are the key properties of CID 158243353?
CID 158243353 has a molecular weight of 4459.84 g/mol, XLogP of 63.27, 21 rotatable bonds, 3 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for CID 158243353 is sourced from PubChem (CID 158243353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).