CID 157287810

C196H251Br4Cl4F4N21O30S36 — CID 157287810

IUPAC—
SMILESBrc1ccc2c(c1)C=CC2.C.C.C.C.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)OC(C)(C)C)CC3)cc12.CC(=O)c1cn(CC(=O)OC(C)(C)C)c2ccc(N3CCN(C(C)=O)CC3)cc12.CC(=O)c1cn(CC(=O)OC(C)(C)C)c2ccc(N3CCNCC3)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.C22H29N3O4.C20H27N3O3.C18H21N3O4.C17H15ClF2N2O.C16H18BrNO3.C11H9BrO.C10H19NO2.C9H7Br.C6H11BrO2.C2H3ClO.5CH4.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;1-15(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;1-14(24)17-12-23(13-19(25)26-20(2,3)4)18-6-5-15(11-16(17)18)22-9-7-21-8-10-22;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;6-7,12-13H,8-11,14H2,1-5H3;5-6,11-12,21H,7-10,13H2,1-4H3;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;5*1H4;1H;;;;;;;;1H2/t23-,32+;;;;;10-,15+;;;;;;;;;;;;;;;;;;;;/m1....1..................../s1
InChIKeyCGOYNKLNCNISMS-MGNYHUSNSA-N
MW5073.11 g/mol
LogP39.10
Rot. Bonds31

About CID 157287810

CID 157287810 (PubChem CID 157287810) has the molecular formula C196H251Br4Cl4F4N21O30S36 and a molecular weight of 5073.11 g/mol.

Molecular Properties

Compound NameCID 157287810
PubChem CID157287810
Molecular FormulaC196H251Br4Cl4F4N21O30S36
Molecular Weight5073.11 g/mol
Exact Mass5061.41
IUPAC Name—
SMILESBrc1ccc2c(c1)C=CC2.C.C.C.C.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)OC(C)(C)C)CC3)cc12.CC(=O)c1cn(CC(=O)OC(C)(C)C)c2ccc(N3CCN(C(C)=O)CC3)cc12.CC(=O)c1cn(CC(=O)OC(C)(C)C)c2ccc(N3CCNCC3)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.C22H29N3O4.C20H27N3O3.C18H21N3O4.C17H15ClF2N2O.C16H18BrNO3.C11H9BrO.C10H19NO2.C9H7Br.C6H11BrO2.C2H3ClO.5CH4.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;1-15(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;1-14(24)17-12-23(13-19(25)26-20(2,3)4)18-6-5-15(11-16(17)18)22-9-7-21-8-10-22;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;6-7,12-13H,8-11,14H2,1-5H3;5-6,11-12,21H,7-10,13H2,1-4H3;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;5*1H4;1H;;;;;;;;1H2/t23-,32+;;;;;10-,15+;;;;;;;;;;;;;;;;;;;;/m1....1..................../s1
InChIKeyCGOYNKLNCNISMS-MGNYHUSNSA-N
XLogP39.10
TPSA573.72 Ų
H-Bond Donors5
H-Bond Acceptors56
Rotatable Bonds31
Heavy Atoms295
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5005073.11
LogP ≤ 539.10
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1056

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Frequently Asked Questions

What is the IUPAC name of CID 157287810?
The IUPAC name of CID 157287810 (CID 157287810) is not available.
What is the SMILES notation for CID 157287810?
The canonical SMILES for CID 157287810 is Brc1ccc2c(c1)C=CC2.C.C.C.C.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)OC(C)(C)C)CC3)cc12.CC(=O)c1cn(CC(=O)OC(C)(C)C)c2ccc(N3CCN(C(C)=O)CC3)cc12.CC(=O)c1cn(CC(=O)OC(C)(C)C)c2ccc(N3CCNCC3)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 157287810?
The InChIKey is CGOYNKLNCNISMS-MGNYHUSNSA-N. The full InChI is InChI=1S/C35H34ClF2N5O4.C25H35N3O5.C22H29N3O4.C20H27N3O3.C18H21N3O4.C17H15ClF2N2O.C16H18BrNO3.C11H9BrO.C10H19NO2.C9H7Br.C6H11BrO2.C2H3ClO.5CH4.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;1-15(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;1-14(24)17-12-23(13-19(25)26-20(2,3)4)18-6-5-15(11-16(17)18)22-9-7-21-8-10-22;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;6-7,12-13H,8-11,14H2,1-5H3;5-6,11-12,21H,7-10,13H2,1-4H3;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;5*1H4;1H;;;;;;;;1H2/t23-,32+;;;;;10-,15+;;;;;;;;;;;;;;;;;;;;/m1....1..................../s1.
What are the key properties of CID 157287810?
CID 157287810 has a molecular weight of 5073.11 g/mol, XLogP of 39.10, 31 rotatable bonds, 5 hydrogen bond donors, and 56 hydrogen bond acceptors.
Where does this data come from?
All data for CID 157287810 is sourced from PubChem (CID 157287810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).