CID 159175099

C118H100BBr5ClF12IN28NaO19PS4 — CID 159175099

IUPAC—
SMILESBrc1ncnc2[nH]ccc12.COc1ccc2[nH]cc(-c3cc4c(C(F)(F)F)ncnc4[nH]3)c2c1.COc1ccc2[nH]cc(-c3cc4c(C(F)(F)F)ncnc4n3S(=O)(=O)c3ccc(C)cc3)c2c1.COc1ccc2c(c1)c(B(O)O)cn2C(=O)OC(C)(C)C.Cc1ccc(S(=O)(=O)n2c(I)cc3c(C(F)(F)F)ncnc32)cc1.Cc1ccc(S(=O)(=O)n2ccc3c(Br)ncnc32)cc1.Cc1ccc(S(=O)(=O)n2ccc3c(C(F)(F)F)ncnc32)cc1.O=C(CCl)N1CCOCC1.O=P(Br)(Br)Br.On1cncc2ccnc1-2.[H-].[Na+].c1ncc2cc[nH]c2n1
InChIInChI=1S/C23H17F3N4O3S.C16H11F3N4O.C14H18BNO5.C14H9F3IN3O2S.C14H10F3N3O2S.C13H10BrN3O2S.C6H4BrN3.C6H10ClNO2.C6H5N3O.C6H5N3.Br3OP.Na.H/c1-13-3-6-15(7-4-13)34(31,32)30-20(10-17-21(23(24,25)26)28-12-29-22(17)30)18-11-27-19-8-5-14(33-2)9-16(18)19;1-24-8-2-3-12-9(4-8)11(6-20-12)13-5-10-14(16(17,18)19)21-7-22-15(10)23-13;1-14(2,3)21-13(17)16-8-11(15(18)19)10-7-9(20-4)5-6-12(10)16;1-8-2-4-9(5-3-8)24(22,23)21-11(18)6-10-12(14(15,16)17)19-7-20-13(10)21;1-9-2-4-10(5-3-9)23(21,22)20-7-6-11-12(14(15,16)17)18-8-19-13(11)20;1-9-2-4-10(5-3-9)20(18,19)17-7-6-11-12(14)15-8-16-13(11)17;7-5-4-1-2-8-6(4)10-3-9-5;7-5-6(9)8-1-3-10-4-2-8;10-9-4-7-3-5-1-2-8-6(5)9;1-2-8-6-5(1)3-7-4-9-6;1-5(2,3)4;;/h3-12,27H,1-2H3;2-7,20H,1H3,(H,21,22,23);5-8,18-19H,1-4H3;2-7H,1H3;2-8H,1H3;2-8H,1H3;1-3H,(H,8,9,10);1-5H2;1-4,10H;1-4H,(H,7,8,9);;;/q;;;;;;;;;;;+1;-1
InChIKeyKMTUWZLXSPQZSM-UHFFFAOYSA-N
MW3197.17 g/mol
LogP23.51
Rot. Bonds15

About CID 159175099

CID 159175099 (PubChem CID 159175099) has the molecular formula C118H100BBr5ClF12IN28NaO19PS4 and a molecular weight of 3197.17 g/mol.

Molecular Properties

Compound NameCID 159175099
PubChem CID159175099
Molecular FormulaC118H100BBr5ClF12IN28NaO19PS4
Molecular Weight3197.17 g/mol
Exact Mass3190.08
IUPAC Name—
SMILESBrc1ncnc2[nH]ccc12.COc1ccc2[nH]cc(-c3cc4c(C(F)(F)F)ncnc4[nH]3)c2c1.COc1ccc2[nH]cc(-c3cc4c(C(F)(F)F)ncnc4n3S(=O)(=O)c3ccc(C)cc3)c2c1.COc1ccc2c(c1)c(B(O)O)cn2C(=O)OC(C)(C)C.Cc1ccc(S(=O)(=O)n2c(I)cc3c(C(F)(F)F)ncnc32)cc1.Cc1ccc(S(=O)(=O)n2ccc3c(Br)ncnc32)cc1.Cc1ccc(S(=O)(=O)n2ccc3c(C(F)(F)F)ncnc32)cc1.O=C(CCl)N1CCOCC1.O=P(Br)(Br)Br.On1cncc2ccnc1-2.[H-].[Na+].c1ncc2cc[nH]c2n1
InChIInChI=1S/C23H17F3N4O3S.C16H11F3N4O.C14H18BNO5.C14H9F3IN3O2S.C14H10F3N3O2S.C13H10BrN3O2S.C6H4BrN3.C6H10ClNO2.C6H5N3O.C6H5N3.Br3OP.Na.H/c1-13-3-6-15(7-4-13)34(31,32)30-20(10-17-21(23(24,25)26)28-12-29-22(17)30)18-11-27-19-8-5-14(33-2)9-16(18)19;1-24-8-2-3-12-9(4-8)11(6-20-12)13-5-10-14(16(17,18)19)21-7-22-15(10)23-13;1-14(2,3)21-13(17)16-8-11(15(18)19)10-7-9(20-4)5-6-12(10)16;1-8-2-4-9(5-3-8)24(22,23)21-11(18)6-10-12(14(15,16)17)19-7-20-13(10)21;1-9-2-4-10(5-3-9)23(21,22)20-7-6-11-12(14(15,16)17)18-8-19-13(11)20;1-9-2-4-10(5-3-9)20(18,19)17-7-6-11-12(14)15-8-16-13(11)17;7-5-4-1-2-8-6(4)10-3-9-5;7-5-6(9)8-1-3-10-4-2-8;10-9-4-7-3-5-1-2-8-6(5)9;1-2-8-6-5(1)3-7-4-9-6;1-5(2,3)4;;/h3-12,27H,1-2H3;2-7,20H,1H3,(H,21,22,23);5-8,18-19H,1-4H3;2-7H,1H3;2-8H,1H3;2-8H,1H3;1-3H,(H,8,9,10);1-5H2;1-4,10H;1-4H,(H,7,8,9);;;/q;;;;;;;;;;;+1;-1
InChIKeyKMTUWZLXSPQZSM-UHFFFAOYSA-N
XLogP23.51
TPSA612.62 Ų
H-Bond Donors8
H-Bond Acceptors41
Rotatable Bonds15
Heavy Atoms191
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5003197.17
LogP ≤ 523.51
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1041

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'N-hydroxyl_pyridine', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of CID 159175099?
The IUPAC name of CID 159175099 (CID 159175099) is not available.
What is the SMILES notation for CID 159175099?
The canonical SMILES for CID 159175099 is Brc1ncnc2[nH]ccc12.COc1ccc2[nH]cc(-c3cc4c(C(F)(F)F)ncnc4[nH]3)c2c1.COc1ccc2[nH]cc(-c3cc4c(C(F)(F)F)ncnc4n3S(=O)(=O)c3ccc(C)cc3)c2c1.COc1ccc2c(c1)c(B(O)O)cn2C(=O)OC(C)(C)C.Cc1ccc(S(=O)(=O)n2c(I)cc3c(C(F)(F)F)ncnc32)cc1.Cc1ccc(S(=O)(=O)n2ccc3c(Br)ncnc32)cc1.Cc1ccc(S(=O)(=O)n2ccc3c(C(F)(F)F)ncnc32)cc1.O=C(CCl)N1CCOCC1.O=P(Br)(Br)Br.On1cncc2ccnc1-2.[H-].[Na+].c1ncc2cc[nH]c2n1.
What is the InChIKey of CID 159175099?
The InChIKey is KMTUWZLXSPQZSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H17F3N4O3S.C16H11F3N4O.C14H18BNO5.C14H9F3IN3O2S.C14H10F3N3O2S.C13H10BrN3O2S.C6H4BrN3.C6H10ClNO2.C6H5N3O.C6H5N3.Br3OP.Na.H/c1-13-3-6-15(7-4-13)34(31,32)30-20(10-17-21(23(24,25)26)28-12-29-22(17)30)18-11-27-19-8-5-14(33-2)9-16(18)19;1-24-8-2-3-12-9(4-8)11(6-20-12)13-5-10-14(16(17,18)19)21-7-22-15(10)23-13;1-14(2,3)21-13(17)16-8-11(15(18)19)10-7-9(20-4)5-6-12(10)16;1-8-2-4-9(5-3-8)24(22,23)21-11(18)6-10-12(14(15,16)17)19-7-20-13(10)21;1-9-2-4-10(5-3-9)23(21,22)20-7-6-11-12(14(15,16)17)18-8-19-13(11)20;1-9-2-4-10(5-3-9)20(18,19)17-7-6-11-12(14)15-8-16-13(11)17;7-5-4-1-2-8-6(4)10-3-9-5;7-5-6(9)8-1-3-10-4-2-8;10-9-4-7-3-5-1-2-8-6(5)9;1-2-8-6-5(1)3-7-4-9-6;1-5(2,3)4;;/h3-12,27H,1-2H3;2-7,20H,1H3,(H,21,22,23);5-8,18-19H,1-4H3;2-7H,1H3;2-8H,1H3;2-8H,1H3;1-3H,(H,8,9,10);1-5H2;1-4,10H;1-4H,(H,7,8,9);;;/q;;;;;;;;;;;+1;-1.
What are the key properties of CID 159175099?
CID 159175099 has a molecular weight of 3197.17 g/mol, XLogP of 23.51, 15 rotatable bonds, 8 hydrogen bond donors, and 41 hydrogen bond acceptors.
Where does this data come from?
All data for CID 159175099 is sourced from PubChem (CID 159175099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).