CID 158538385

C226H208B2Br7Cl14F10N25O25P — CID 158538385

IUPAC—
SMILESBrB(Br)Br.C1CCNCC1.C=CC(=O)N1CCN(c2nc(=O)n(-c3ccccc3C(C)C)c3cc(-c4c(F)cccc4OC)c(Cl)cc23)CC1.C=CC(=O)N1CCN(c2nc(=O)n(-c3ccccc3C(C)C)c3cc(-c4c(O)cccc4F)c(Cl)cc23)CC1.CC(C)c1ccccc1-n1c(=O)[nH]c(=O)c2cc(Cl)c(Br)cc21.CC(C)c1ccccc1NC(=O)NC(=O)c1cc(Cl)c(Br)cc1F.COc1cccc(F)c1-c1cc2c(cc1Cl)c(=O)[nH]c(=O)n2-c1ccccc1C(C)C.COc1cccc(F)c1-c1cc2c(cc1Cl)c(Cl)nc(=O)n2-c1ccccc1C(C)C.COc1cccc(F)c1-c1cc2c(cc1Cl)c(N1CCCCC1)nc(=O)n2-c1ccccc1C(C)C.COc1cccc(F)c1-c1cc2c(cc1Cl)c(N1CCNCC1)nc(=O)n2-c1ccccc1C(C)C.Cc1cccc(F)c1O[B]O.NC(=O)c1cc(Cl)c(Br)cc1F.O=C(O)c1cc(Cl)c(Br)cc1F.O=P(Cl)(Cl)Cl
InChIInChI=1S/C31H30ClFN4O3.C30H28ClFN4O3.C29H29ClFN3O2.C28H28ClFN4O2.C24H19Cl2FN2O2.C24H20ClFN2O3.C17H15BrClFN2O2.C17H14BrClN2O2.C7H7BFO2.C7H4BrClFNO.C7H3BrClFO2.C5H11N.BBr3.Cl3OP/c1-5-28(38)35-13-15-36(16-14-35)30-22-17-23(32)21(29-24(33)10-8-12-27(29)40-4)18-26(22)37(31(39)34-30)25-11-7-6-9-20(25)19(2)3;1-4-27(38)34-12-14-35(15-13-34)29-21-16-22(31)20(28-23(32)9-7-11-26(28)37)17-25(21)36(30(39)33-29)24-10-6-5-8-19(24)18(2)3;1-18(2)19-10-5-6-12-24(19)34-25-17-20(27-23(31)11-9-13-26(27)36-3)22(30)16-21(25)28(32-29(34)35)33-14-7-4-8-15-33;1-17(2)18-7-4-5-9-23(18)34-24-16-19(26-22(30)8-6-10-25(26)36-3)21(29)15-20(24)27(32-28(34)35)33-13-11-31-12-14-33;1-13(2)14-7-4-5-9-19(14)29-20-12-15(22-18(27)8-6-10-21(22)31-3)17(25)11-16(20)23(26)28-24(29)30;1-13(2)14-7-4-5-9-19(14)28-20-12-15(22-18(26)8-6-10-21(22)31-3)17(25)11-16(20)23(29)27-24(28)30;1-9(2)10-5-3-4-6-15(10)21-17(24)22-16(23)11-7-13(19)12(18)8-14(11)20;1-9(2)10-5-3-4-6-14(10)21-15-8-12(18)13(19)7-11(15)16(22)20-17(21)23;1-5-3-2-4-6(9)7(5)11-8-10;2*8-4-2-6(10)3(7(11)12)1-5(4)9;1-2-4-6-5-3-1;2-1(3)4;1-5(2,3)4/h5-12,17-19H,1,13-16H2,2-4H3;4-11,16-18,37H,1,12-15H2,2-3H3;5-6,9-13,16-18H,4,7-8,14-15H2,1-3H3;4-10,15-17,31H,11-14H2,1-3H3;4-13H,1-3H3;4-13H,1-3H3,(H,27,29,30);3-9H,1-2H3,(H2,21,22,23,24);3-9H,1-2H3,(H,20,22,23);2-4,10H,1H3;1-2H,(H2,11,12);1-2H,(H,11,12);6H,1-5H2;;
InChIKeyIDTQQCIHSWFRNS-UHFFFAOYSA-N
MW4972.55 g/mol
LogP57.17
Rot. Bonds38

About CID 158538385

CID 158538385 (PubChem CID 158538385) has the molecular formula C226H208B2Br7Cl14F10N25O25P and a molecular weight of 4972.55 g/mol.

Molecular Properties

Compound NameCID 158538385
PubChem CID158538385
Molecular FormulaC226H208B2Br7Cl14F10N25O25P
Molecular Weight4972.55 g/mol
Exact Mass4956.55
IUPAC Name—
SMILESBrB(Br)Br.C1CCNCC1.C=CC(=O)N1CCN(c2nc(=O)n(-c3ccccc3C(C)C)c3cc(-c4c(F)cccc4OC)c(Cl)cc23)CC1.C=CC(=O)N1CCN(c2nc(=O)n(-c3ccccc3C(C)C)c3cc(-c4c(O)cccc4F)c(Cl)cc23)CC1.CC(C)c1ccccc1-n1c(=O)[nH]c(=O)c2cc(Cl)c(Br)cc21.CC(C)c1ccccc1NC(=O)NC(=O)c1cc(Cl)c(Br)cc1F.COc1cccc(F)c1-c1cc2c(cc1Cl)c(=O)[nH]c(=O)n2-c1ccccc1C(C)C.COc1cccc(F)c1-c1cc2c(cc1Cl)c(Cl)nc(=O)n2-c1ccccc1C(C)C.COc1cccc(F)c1-c1cc2c(cc1Cl)c(N1CCCCC1)nc(=O)n2-c1ccccc1C(C)C.COc1cccc(F)c1-c1cc2c(cc1Cl)c(N1CCNCC1)nc(=O)n2-c1ccccc1C(C)C.Cc1cccc(F)c1O[B]O.NC(=O)c1cc(Cl)c(Br)cc1F.O=C(O)c1cc(Cl)c(Br)cc1F.O=P(Cl)(Cl)Cl
InChIInChI=1S/C31H30ClFN4O3.C30H28ClFN4O3.C29H29ClFN3O2.C28H28ClFN4O2.C24H19Cl2FN2O2.C24H20ClFN2O3.C17H15BrClFN2O2.C17H14BrClN2O2.C7H7BFO2.C7H4BrClFNO.C7H3BrClFO2.C5H11N.BBr3.Cl3OP/c1-5-28(38)35-13-15-36(16-14-35)30-22-17-23(32)21(29-24(33)10-8-12-27(29)40-4)18-26(22)37(31(39)34-30)25-11-7-6-9-20(25)19(2)3;1-4-27(38)34-12-14-35(15-13-34)29-21-16-22(31)20(28-23(32)9-7-11-26(28)37)17-25(21)36(30(39)33-29)24-10-6-5-8-19(24)18(2)3;1-18(2)19-10-5-6-12-24(19)34-25-17-20(27-23(31)11-9-13-26(27)36-3)22(30)16-21(25)28(32-29(34)35)33-14-7-4-8-15-33;1-17(2)18-7-4-5-9-23(18)34-24-16-19(26-22(30)8-6-10-25(26)36-3)21(29)15-20(24)27(32-28(34)35)33-13-11-31-12-14-33;1-13(2)14-7-4-5-9-19(14)29-20-12-15(22-18(27)8-6-10-21(22)31-3)17(25)11-16(20)23(26)28-24(29)30;1-13(2)14-7-4-5-9-19(14)28-20-12-15(22-18(26)8-6-10-21(22)31-3)17(25)11-16(20)23(29)27-24(28)30;1-9(2)10-5-3-4-6-15(10)21-17(24)22-16(23)11-7-13(19)12(18)8-14(11)20;1-9(2)10-5-3-4-6-14(10)21-15-8-12(18)13(19)7-11(15)16(22)20-17(21)23;1-5-3-2-4-6(9)7(5)11-8-10;2*8-4-2-6(10)3(7(11)12)1-5(4)9;1-2-4-6-5-3-1;2-1(3)4;1-5(2,3)4/h5-12,17-19H,1,13-16H2,2-4H3;4-11,16-18,37H,1,12-15H2,2-3H3;5-6,9-13,16-18H,4,7-8,14-15H2,1-3H3;4-10,15-17,31H,11-14H2,1-3H3;4-13H,1-3H3;4-13H,1-3H3,(H,27,29,30);3-9H,1-2H3,(H2,21,22,23,24);3-9H,1-2H3,(H,20,22,23);2-4,10H,1H3;1-2H,(H2,11,12);1-2H,(H,11,12);6H,1-5H2;;
InChIKeyIDTQQCIHSWFRNS-UHFFFAOYSA-N
XLogP57.17
TPSA613.31 Ų
H-Bond Donors10
H-Bond Acceptors42
Rotatable Bonds38
Heavy Atoms310
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5004972.55
LogP ≤ 557.17
H-Bond Donors ≤ 510
H-Bond Acceptors ≤ 1042

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Frequently Asked Questions

What is the IUPAC name of CID 158538385?
The IUPAC name of CID 158538385 (CID 158538385) is not available.
What is the SMILES notation for CID 158538385?
The canonical SMILES for CID 158538385 is BrB(Br)Br.C1CCNCC1.C=CC(=O)N1CCN(c2nc(=O)n(-c3ccccc3C(C)C)c3cc(-c4c(F)cccc4OC)c(Cl)cc23)CC1.C=CC(=O)N1CCN(c2nc(=O)n(-c3ccccc3C(C)C)c3cc(-c4c(O)cccc4F)c(Cl)cc23)CC1.CC(C)c1ccccc1-n1c(=O)[nH]c(=O)c2cc(Cl)c(Br)cc21.CC(C)c1ccccc1NC(=O)NC(=O)c1cc(Cl)c(Br)cc1F.COc1cccc(F)c1-c1cc2c(cc1Cl)c(=O)[nH]c(=O)n2-c1ccccc1C(C)C.COc1cccc(F)c1-c1cc2c(cc1Cl)c(Cl)nc(=O)n2-c1ccccc1C(C)C.COc1cccc(F)c1-c1cc2c(cc1Cl)c(N1CCCCC1)nc(=O)n2-c1ccccc1C(C)C.COc1cccc(F)c1-c1cc2c(cc1Cl)c(N1CCNCC1)nc(=O)n2-c1ccccc1C(C)C.Cc1cccc(F)c1O[B]O.NC(=O)c1cc(Cl)c(Br)cc1F.O=C(O)c1cc(Cl)c(Br)cc1F.O=P(Cl)(Cl)Cl.
What is the InChIKey of CID 158538385?
The InChIKey is IDTQQCIHSWFRNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H30ClFN4O3.C30H28ClFN4O3.C29H29ClFN3O2.C28H28ClFN4O2.C24H19Cl2FN2O2.C24H20ClFN2O3.C17H15BrClFN2O2.C17H14BrClN2O2.C7H7BFO2.C7H4BrClFNO.C7H3BrClFO2.C5H11N.BBr3.Cl3OP/c1-5-28(38)35-13-15-36(16-14-35)30-22-17-23(32)21(29-24(33)10-8-12-27(29)40-4)18-26(22)37(31(39)34-30)25-11-7-6-9-20(25)19(2)3;1-4-27(38)34-12-14-35(15-13-34)29-21-16-22(31)20(28-23(32)9-7-11-26(28)37)17-25(21)36(30(39)33-29)24-10-6-5-8-19(24)18(2)3;1-18(2)19-10-5-6-12-24(19)34-25-17-20(27-23(31)11-9-13-26(27)36-3)22(30)16-21(25)28(32-29(34)35)33-14-7-4-8-15-33;1-17(2)18-7-4-5-9-23(18)34-24-16-19(26-22(30)8-6-10-25(26)36-3)21(29)15-20(24)27(32-28(34)35)33-13-11-31-12-14-33;1-13(2)14-7-4-5-9-19(14)29-20-12-15(22-18(27)8-6-10-21(22)31-3)17(25)11-16(20)23(26)28-24(29)30;1-13(2)14-7-4-5-9-19(14)28-20-12-15(22-18(26)8-6-10-21(22)31-3)17(25)11-16(20)23(29)27-24(28)30;1-9(2)10-5-3-4-6-15(10)21-17(24)22-16(23)11-7-13(19)12(18)8-14(11)20;1-9(2)10-5-3-4-6-14(10)21-15-8-12(18)13(19)7-11(15)16(22)20-17(21)23;1-5-3-2-4-6(9)7(5)11-8-10;2*8-4-2-6(10)3(7(11)12)1-5(4)9;1-2-4-6-5-3-1;2-1(3)4;1-5(2,3)4/h5-12,17-19H,1,13-16H2,2-4H3;4-11,16-18,37H,1,12-15H2,2-3H3;5-6,9-13,16-18H,4,7-8,14-15H2,1-3H3;4-10,15-17,31H,11-14H2,1-3H3;4-13H,1-3H3;4-13H,1-3H3,(H,27,29,30);3-9H,1-2H3,(H2,21,22,23,24);3-9H,1-2H3,(H,20,22,23);2-4,10H,1H3;1-2H,(H2,11,12);1-2H,(H,11,12);6H,1-5H2;;.
What are the key properties of CID 158538385?
CID 158538385 has a molecular weight of 4972.55 g/mol, XLogP of 57.17, 38 rotatable bonds, 10 hydrogen bond donors, and 42 hydrogen bond acceptors.
Where does this data come from?
All data for CID 158538385 is sourced from PubChem (CID 158538385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).