CID 158295265

C194H234Br4Cl4F7N21O31S36 — CID 158295265

IUPAC—
SMILESBrc1ccc2c(c1)C=CC2.C.CC(=O)C1=CCc2ccc(Br)cc21.CC(=O)Cl.CC(=O)c1cn(CC(=O)N2C[C@H](F)C[C@H]2C(=O)Nc2cccc(-c3ccccc3Cl)c2F)c2ccc(N3CCN(C(C)=O)CC3)cc12.CC(=O)c1cn(CC(=O)O)c2ccc(N3CCN(C(C)=O)CC3)cc12.CC(=O)c1cn(CC(=O)OC(C)(C)C)c2ccc(Br)cc12.CC(=O)c1cn(CC(=O)OC(C)(C)C)c2ccc(N3CCN(C(=O)C(F)(F)F)CC3)cc12.CC(=O)c1cn(CC(=O)OC(C)(C)C)c2ccc(N3CCN(C(=O)OC(C)(C)C)CC3)cc12.CC(=O)c1cn(CC(=O)OC(C)(C)C)c2ccc(N3CCN(C(C)=O)CC3)cc12.CC(C)(C)OC(=O)CBr.CC(C)(C)OC(=O)N1CCCCC1.Cl.O=C(Nc1cccc(-c2ccccc2Cl)c1F)[C@@H]1C[C@@H](F)CN1.S.S=S.S=S=S.S=S=S=S.S=S=S=S=S.S=S=S=S=S=S.S=S=S=S=S=S=S.S=S=S=S=S=S=S=S
InChIInChI=1S/C35H34ClF2N5O4.C25H35N3O5.C22H26F3N3O4.C22H29N3O4.C18H21N3O4.C17H15ClF2N2O.C16H18BrNO3.C11H9BrO.C10H19NO2.C9H7Br.C6H11BrO2.C2H3ClO.CH4.ClH.S8.S7.S6.S5.S4.S3.S2.H2S/c1-21(44)28-19-42(31-11-10-24(17-27(28)31)41-14-12-40(13-15-41)22(2)45)20-33(46)43-18-23(37)16-32(43)35(47)39-30-9-5-7-26(34(30)38)25-6-3-4-8-29(25)36;1-17(29)20-15-28(16-22(30)32-24(2,3)4)21-9-8-18(14-19(20)21)26-10-12-27(13-11-26)23(31)33-25(5,6)7;1-14(29)17-12-28(13-19(30)32-21(2,3)4)18-6-5-15(11-16(17)18)26-7-9-27(10-8-26)20(31)22(23,24)25;1-15(26)19-13-25(14-21(28)29-22(3,4)5)20-7-6-17(12-18(19)20)24-10-8-23(9-11-24)16(2)27;1-12(22)16-10-21(11-18(24)25)17-4-3-14(9-15(16)17)20-7-5-19(6-8-20)13(2)23;18-13-6-2-1-4-11(13)12-5-3-7-14(16(12)20)22-17(23)15-8-10(19)9-21-15;1-10(19)13-8-18(9-15(20)21-16(2,3)4)14-6-5-11(17)7-12(13)14;1-7(13)10-5-3-8-2-4-9(12)6-11(8)10;1-10(2,3)13-9(12)11-7-5-4-6-8-11;10-9-5-4-7-2-1-3-8(7)6-9;1-6(2,3)9-5(8)4-7;1-2(3)4;;;1-3-5-7-8-6-4-2;1-3-5-7-6-4-2;1-3-5-6-4-2;1-3-5-4-2;1-3-4-2;1-3-2;1-2;/h3-11,17,19,23,32H,12-16,18,20H2,1-2H3,(H,39,47);8-9,14-15H,10-13,16H2,1-7H3;5-6,11-12H,7-10,13H2,1-4H3;6-7,12-13H,8-11,14H2,1-5H3;3-4,9-10H,5-8,11H2,1-2H3,(H,24,25);1-7,10,15,21H,8-9H2,(H,22,23);5-8H,9H2,1-4H3;2,4-6H,3H2,1H3;4-8H2,1-3H3;1,3-6H,2H2;4H2,1-3H3;1H3;1H4;1H;;;;;;;;1H2/t23-,32+;;;;;10-,15+;;;;;;;;;;;;;;;;/m1....1................/s1
InChIKeyZAFUKMVSXMOZTP-LWFXMECISA-N
MW5104.95 g/mol
LogP37.36
Rot. Bonds31

About CID 158295265

CID 158295265 (PubChem CID 158295265) has the molecular formula C194H234Br4Cl4F7N21O31S36 and a molecular weight of 5104.95 g/mol.

Molecular Properties

Compound NameCID 158295265
PubChem CID158295265
Molecular FormulaC194H234Br4Cl4F7N21O31S36
Molecular Weight5104.95 g/mol
Exact Mass5093.27
IUPAC Name—
SMILESBrc1ccc2c(c1)C=CC2.C.CC(=O)C1=CCc2ccc(Br)cc21.CC(=O)Cl.CC(=O)c1cn(CC(=O)N2C[C@H](F)C[C@H]2C(=O)Nc2cccc(-c3ccccc3Cl)c2F)c2ccc(N3CCN(C(C)=O)CC3)cc12.CC(=O)c1cn(CC(=O)O)c2ccc(N3CCN(C(C)=O)CC3)cc12.CC(=O)c1cn(CC(=O)OC(C)(C)C)c2ccc(Br)cc12.CC(=O)c1cn(CC(=O)OC(C)(C)C)c2ccc(N3CCN(C(=O)C(F)(F)F)CC3)cc12.CC(=O)c1cn(CC(=O)OC(C)(C)C)c2ccc(N3CCN(C(=O)OC(C)(C)C)CC3)cc12.CC(=O)c1cn(CC(=O)OC(C)(C)C)c2ccc(N3CCN(C(C)=O)CC3)cc12.CC(C)(C)OC(=O)CBr.CC(C)(C)OC(=O)N1CCCCC1.Cl.O=C(Nc1cccc(-c2ccccc2Cl)c1F)[C@@H]1C[C@@H](F)CN1.S.S=S.S=S=S.S=S=S=S.S=S=S=S=S.S=S=S=S=S=S.S=S=S=S=S=S=S.S=S=S=S=S=S=S=S
InChIInChI=1S/C35H34ClF2N5O4.C25H35N3O5.C22H26F3N3O4.C22H29N3O4.C18H21N3O4.C17H15ClF2N2O.C16H18BrNO3.C11H9BrO.C10H19NO2.C9H7Br.C6H11BrO2.C2H3ClO.CH4.ClH.S8.S7.S6.S5.S4.S3.S2.H2S/c1-21(44)28-19-42(31-11-10-24(17-27(28)31)41-14-12-40(13-15-41)22(2)45)20-33(46)43-18-23(37)16-32(43)35(47)39-30-9-5-7-26(34(30)38)25-6-3-4-8-29(25)36;1-17(29)20-15-28(16-22(30)32-24(2,3)4)21-9-8-18(14-19(20)21)26-10-12-27(13-11-26)23(31)33-25(5,6)7;1-14(29)17-12-28(13-19(30)32-21(2,3)4)18-6-5-15(11-16(17)18)26-7-9-27(10-8-26)20(31)22(23,24)25;1-15(26)19-13-25(14-21(28)29-22(3,4)5)20-7-6-17(12-18(19)20)24-10-8-23(9-11-24)16(2)27;1-12(22)16-10-21(11-18(24)25)17-4-3-14(9-15(16)17)20-7-5-19(6-8-20)13(2)23;18-13-6-2-1-4-11(13)12-5-3-7-14(16(12)20)22-17(23)15-8-10(19)9-21-15;1-10(19)13-8-18(9-15(20)21-16(2,3)4)14-6-5-11(17)7-12(13)14;1-7(13)10-5-3-8-2-4-9(12)6-11(8)10;1-10(2,3)13-9(12)11-7-5-4-6-8-11;10-9-5-4-7-2-1-3-8(7)6-9;1-6(2,3)9-5(8)4-7;1-2(3)4;;;1-3-5-7-8-6-4-2;1-3-5-7-6-4-2;1-3-5-6-4-2;1-3-5-4-2;1-3-4-2;1-3-2;1-2;/h3-11,17,19,23,32H,12-16,18,20H2,1-2H3,(H,39,47);8-9,14-15H,10-13,16H2,1-7H3;5-6,11-12H,7-10,13H2,1-4H3;6-7,12-13H,8-11,14H2,1-5H3;3-4,9-10H,5-8,11H2,1-2H3,(H,24,25);1-7,10,15,21H,8-9H2,(H,22,23);5-8H,9H2,1-4H3;2,4-6H,3H2,1H3;4-8H2,1-3H3;1,3-6H,2H2;4H2,1-3H3;1H3;1H4;1H;;;;;;;;1H2/t23-,32+;;;;;10-,15+;;;;;;;;;;;;;;;;/m1....1................/s1
InChIKeyZAFUKMVSXMOZTP-LWFXMECISA-N
XLogP37.36
TPSA582.00 Ų
H-Bond Donors4
H-Bond Acceptors56
Rotatable Bonds31
Heavy Atoms297
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5005104.95
LogP ≤ 537.36
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1056

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Frequently Asked Questions

What is the IUPAC name of CID 158295265?
The IUPAC name of CID 158295265 (CID 158295265) is not available.
What is the SMILES notation for CID 158295265?
The canonical SMILES for CID 158295265 is Brc1ccc2c(c1)C=CC2.C.CC(=O)C1=CCc2ccc(Br)cc21.CC(=O)Cl.CC(=O)c1cn(CC(=O)N2C[C@H](F)C[C@H]2C(=O)Nc2cccc(-c3ccccc3Cl)c2F)c2ccc(N3CCN(C(C)=O)CC3)cc12.CC(=O)c1cn(CC(=O)O)c2ccc(N3CCN(C(C)=O)CC3)cc12.CC(=O)c1cn(CC(=O)OC(C)(C)C)c2ccc(Br)cc12.CC(=O)c1cn(CC(=O)OC(C)(C)C)c2ccc(N3CCN(C(=O)C(F)(F)F)CC3)cc12.CC(=O)c1cn(CC(=O)OC(C)(C)C)c2ccc(N3CCN(C(=O)OC(C)(C)C)CC3)cc12.CC(=O)c1cn(CC(=O)OC(C)(C)C)c2ccc(N3CCN(C(C)=O)CC3)cc12.CC(C)(C)OC(=O)CBr.CC(C)(C)OC(=O)N1CCCCC1.Cl.O=C(Nc1cccc(-c2ccccc2Cl)c1F)[C@@H]1C[C@@H](F)CN1.S.S=S.S=S=S.S=S=S=S.S=S=S=S=S.S=S=S=S=S=S.S=S=S=S=S=S=S.S=S=S=S=S=S=S=S.
What is the InChIKey of CID 158295265?
The InChIKey is ZAFUKMVSXMOZTP-LWFXMECISA-N. The full InChI is InChI=1S/C35H34ClF2N5O4.C25H35N3O5.C22H26F3N3O4.C22H29N3O4.C18H21N3O4.C17H15ClF2N2O.C16H18BrNO3.C11H9BrO.C10H19NO2.C9H7Br.C6H11BrO2.C2H3ClO.CH4.ClH.S8.S7.S6.S5.S4.S3.S2.H2S/c1-21(44)28-19-42(31-11-10-24(17-27(28)31)41-14-12-40(13-15-41)22(2)45)20-33(46)43-18-23(37)16-32(43)35(47)39-30-9-5-7-26(34(30)38)25-6-3-4-8-29(25)36;1-17(29)20-15-28(16-22(30)32-24(2,3)4)21-9-8-18(14-19(20)21)26-10-12-27(13-11-26)23(31)33-25(5,6)7;1-14(29)17-12-28(13-19(30)32-21(2,3)4)18-6-5-15(11-16(17)18)26-7-9-27(10-8-26)20(31)22(23,24)25;1-15(26)19-13-25(14-21(28)29-22(3,4)5)20-7-6-17(12-18(19)20)24-10-8-23(9-11-24)16(2)27;1-12(22)16-10-21(11-18(24)25)17-4-3-14(9-15(16)17)20-7-5-19(6-8-20)13(2)23;18-13-6-2-1-4-11(13)12-5-3-7-14(16(12)20)22-17(23)15-8-10(19)9-21-15;1-10(19)13-8-18(9-15(20)21-16(2,3)4)14-6-5-11(17)7-12(13)14;1-7(13)10-5-3-8-2-4-9(12)6-11(8)10;1-10(2,3)13-9(12)11-7-5-4-6-8-11;10-9-5-4-7-2-1-3-8(7)6-9;1-6(2,3)9-5(8)4-7;1-2(3)4;;;1-3-5-7-8-6-4-2;1-3-5-7-6-4-2;1-3-5-6-4-2;1-3-5-4-2;1-3-4-2;1-3-2;1-2;/h3-11,17,19,23,32H,12-16,18,20H2,1-2H3,(H,39,47);8-9,14-15H,10-13,16H2,1-7H3;5-6,11-12H,7-10,13H2,1-4H3;6-7,12-13H,8-11,14H2,1-5H3;3-4,9-10H,5-8,11H2,1-2H3,(H,24,25);1-7,10,15,21H,8-9H2,(H,22,23);5-8H,9H2,1-4H3;2,4-6H,3H2,1H3;4-8H2,1-3H3;1,3-6H,2H2;4H2,1-3H3;1H3;1H4;1H;;;;;;;;1H2/t23-,32+;;;;;10-,15+;;;;;;;;;;;;;;;;/m1....1................/s1.
What are the key properties of CID 158295265?
CID 158295265 has a molecular weight of 5104.95 g/mol, XLogP of 37.36, 31 rotatable bonds, 4 hydrogen bond donors, and 56 hydrogen bond acceptors.
Where does this data come from?
All data for CID 158295265 is sourced from PubChem (CID 158295265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).