CID 162027660

C181H202BCl6F24N38NaO18PS8 — CID 162027660

IUPAC—
SMILESC.CC(=O)OOC(C)=O.CC(C)(C)OC(=O)N1CCC(N)CC1.CC(C)(C)OC(=O)N1CCC(Nc2nc(Cl)nc3sc(CC(F)(F)F)cc23)CC1.COc1ccc(CCc2nc(NC3CCN(Cc4ccc5[nH]c(C#N)cc5c4C)CC3)c3cc(CC(F)(F)F)sc3n2)cc1.COc1ccc(CCc2nc(NC3CCNCC3)c3cc(CC(F)(F)F)sc3n2)cc1.COc1ccc(CN)cc1.COc1ccc2[nH]c(C#N)cc2c1C.Cc1c(CN2CCC(Nc3nc(N)nc4sc(CC(F)(F)F)cc34)CC2)ccc2[nH]c(C#N)cc12.Cc1c(CN2CCC(Nc3nc(N)nc4sc(CC(F)(F)F)cc34)CC2)ccc2[nH]c(C#N)cc12.FC(F)(F)Cc1cc2c(Cl)nc(Cl)nc2s1.NC(=O)c1cc(CC(F)(F)F)sc1N.O=C1CC2SC(CC(F)(F)F)=CC2C(O)N1.O=P(Cl)(Cl)Cl.[B-]OC(C)=O.[Na+]
InChIInChI=1S/C33H33F3N6OS.2C24H24F3N7S.C22H25F3N4OS.C18H22ClF3N4O2S.C11H10N2O.C10H20N2O2.C9H10F3NO2S.C8H3Cl2F3N2S.C8H11NO.C7H7F3N2OS.C4H6O4.C2H3BO2.CH4.Cl3OP.Na/c1-20-22(6-9-29-27(20)15-24(18-37)38-29)19-42-13-11-23(12-14-42)39-31-28-16-26(17-33(34,35)36)44-32(28)41-30(40-31)10-5-21-3-7-25(43-2)8-4-21;2*1-13-14(2-3-20-18(13)8-16(11-28)30-20)12-34-6-4-15(5-7-34)31-21-19-9-17(10-24(25,26)27)35-22(19)33-23(29)32-21;1-30-16-5-2-14(3-6-16)4-7-19-28-20(27-15-8-10-26-11-9-15)18-12-17(13-22(23,24)25)31-21(18)29-19;1-17(2,3)28-16(27)26-6-4-10(5-7-26)23-13-12-8-11(9-18(20,21)22)29-14(12)25-15(19)24-13;1-7-9-5-8(6-12)13-10(9)3-4-11(7)14-2;1-10(2,3)14-9(13)12-6-4-8(11)5-7-12;10-9(11,12)3-4-1-5-6(16-4)2-7(14)13-8(5)15;9-5-4-1-3(2-8(11,12)13)16-6(4)15-7(10)14-5;1-10-8-4-2-7(6-9)3-5-8;8-7(9,10)2-3-1-4(5(11)13)6(12)14-3;1-3(5)7-8-4(2)6;1-2(4)5-3;;1-5(2,3)4;/h3-4,6-9,15-16,23,38H,5,10-14,17,19H2,1-2H3,(H,39,40,41);2*2-3,8-9,15,30H,4-7,10,12H2,1H3,(H3,29,31,32,33);2-3,5-6,12,15,26H,4,7-11,13H2,1H3,(H,27,28,29);8,10H,4-7,9H2,1-3H3,(H,23,24,25);3-5,13H,1-2H3;8H,4-7,11H2,1-3H3;1,5-6,8,15H,2-3H2,(H,13,14);1H,2H2;2-5H,6,9H2,1H3;1H,2,12H2,(H2,11,13);1-2H3;1H3;1H4;;/q;;;;;;;;;;;;-1;;;+1
InChIKeyMHNRZZPSXMPHLR-UHFFFAOYSA-N
MW4187.84 g/mol
LogP39.57
Rot. Bonds36

About CID 162027660

CID 162027660 (PubChem CID 162027660) has the molecular formula C181H202BCl6F24N38NaO18PS8 and a molecular weight of 4187.84 g/mol.

Molecular Properties

Compound NameCID 162027660
PubChem CID162027660
Molecular FormulaC181H202BCl6F24N38NaO18PS8
Molecular Weight4187.84 g/mol
Exact Mass4182.13
IUPAC Name—
SMILESC.CC(=O)OOC(C)=O.CC(C)(C)OC(=O)N1CCC(N)CC1.CC(C)(C)OC(=O)N1CCC(Nc2nc(Cl)nc3sc(CC(F)(F)F)cc23)CC1.COc1ccc(CCc2nc(NC3CCN(Cc4ccc5[nH]c(C#N)cc5c4C)CC3)c3cc(CC(F)(F)F)sc3n2)cc1.COc1ccc(CCc2nc(NC3CCNCC3)c3cc(CC(F)(F)F)sc3n2)cc1.COc1ccc(CN)cc1.COc1ccc2[nH]c(C#N)cc2c1C.Cc1c(CN2CCC(Nc3nc(N)nc4sc(CC(F)(F)F)cc34)CC2)ccc2[nH]c(C#N)cc12.Cc1c(CN2CCC(Nc3nc(N)nc4sc(CC(F)(F)F)cc34)CC2)ccc2[nH]c(C#N)cc12.FC(F)(F)Cc1cc2c(Cl)nc(Cl)nc2s1.NC(=O)c1cc(CC(F)(F)F)sc1N.O=C1CC2SC(CC(F)(F)F)=CC2C(O)N1.O=P(Cl)(Cl)Cl.[B-]OC(C)=O.[Na+]
InChIInChI=1S/C33H33F3N6OS.2C24H24F3N7S.C22H25F3N4OS.C18H22ClF3N4O2S.C11H10N2O.C10H20N2O2.C9H10F3NO2S.C8H3Cl2F3N2S.C8H11NO.C7H7F3N2OS.C4H6O4.C2H3BO2.CH4.Cl3OP.Na/c1-20-22(6-9-29-27(20)15-24(18-37)38-29)19-42-13-11-23(12-14-42)39-31-28-16-26(17-33(34,35)36)44-32(28)41-30(40-31)10-5-21-3-7-25(43-2)8-4-21;2*1-13-14(2-3-20-18(13)8-16(11-28)30-20)12-34-6-4-15(5-7-34)31-21-19-9-17(10-24(25,26)27)35-22(19)33-23(29)32-21;1-30-16-5-2-14(3-6-16)4-7-19-28-20(27-15-8-10-26-11-9-15)18-12-17(13-22(23,24)25)31-21(18)29-19;1-17(2,3)28-16(27)26-6-4-10(5-7-26)23-13-12-8-11(9-18(20,21)22)29-14(12)25-15(19)24-13;1-7-9-5-8(6-12)13-10(9)3-4-11(7)14-2;1-10(2,3)14-9(13)12-6-4-8(11)5-7-12;10-9(11,12)3-4-1-5-6(16-4)2-7(14)13-8(5)15;9-5-4-1-3(2-8(11,12)13)16-6(4)15-7(10)14-5;1-10-8-4-2-7(6-9)3-5-8;8-7(9,10)2-3-1-4(5(11)13)6(12)14-3;1-3(5)7-8-4(2)6;1-2(4)5-3;;1-5(2,3)4;/h3-4,6-9,15-16,23,38H,5,10-14,17,19H2,1-2H3,(H,39,40,41);2*2-3,8-9,15,30H,4-7,10,12H2,1H3,(H3,29,31,32,33);2-3,5-6,12,15,26H,4,7-11,13H2,1H3,(H,27,28,29);8,10H,4-7,9H2,1-3H3,(H,23,24,25);3-5,13H,1-2H3;8H,4-7,11H2,1-3H3;1,5-6,8,15H,2-3H2,(H,13,14);1H,2H2;2-5H,6,9H2,1H3;1H,2,12H2,(H2,11,13);1-2H3;1H3;1H4;;/q;;;;;;;;;;;;-1;;;+1
InChIKeyMHNRZZPSXMPHLR-UHFFFAOYSA-N
XLogP39.57
TPSA809.39 Ų
H-Bond Donors18
H-Bond Acceptors56
Rotatable Bonds36
Heavy Atoms278
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5004187.84
LogP ≤ 539.57
H-Bond Donors ≤ 518
H-Bond Acceptors ≤ 1056

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Frequently Asked Questions

What is the IUPAC name of CID 162027660?
The IUPAC name of CID 162027660 (CID 162027660) is not available.
What is the SMILES notation for CID 162027660?
The canonical SMILES for CID 162027660 is C.CC(=O)OOC(C)=O.CC(C)(C)OC(=O)N1CCC(N)CC1.CC(C)(C)OC(=O)N1CCC(Nc2nc(Cl)nc3sc(CC(F)(F)F)cc23)CC1.COc1ccc(CCc2nc(NC3CCN(Cc4ccc5[nH]c(C#N)cc5c4C)CC3)c3cc(CC(F)(F)F)sc3n2)cc1.COc1ccc(CCc2nc(NC3CCNCC3)c3cc(CC(F)(F)F)sc3n2)cc1.COc1ccc(CN)cc1.COc1ccc2[nH]c(C#N)cc2c1C.Cc1c(CN2CCC(Nc3nc(N)nc4sc(CC(F)(F)F)cc34)CC2)ccc2[nH]c(C#N)cc12.Cc1c(CN2CCC(Nc3nc(N)nc4sc(CC(F)(F)F)cc34)CC2)ccc2[nH]c(C#N)cc12.FC(F)(F)Cc1cc2c(Cl)nc(Cl)nc2s1.NC(=O)c1cc(CC(F)(F)F)sc1N.O=C1CC2SC(CC(F)(F)F)=CC2C(O)N1.O=P(Cl)(Cl)Cl.[B-]OC(C)=O.[Na+].
What is the InChIKey of CID 162027660?
The InChIKey is MHNRZZPSXMPHLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H33F3N6OS.2C24H24F3N7S.C22H25F3N4OS.C18H22ClF3N4O2S.C11H10N2O.C10H20N2O2.C9H10F3NO2S.C8H3Cl2F3N2S.C8H11NO.C7H7F3N2OS.C4H6O4.C2H3BO2.CH4.Cl3OP.Na/c1-20-22(6-9-29-27(20)15-24(18-37)38-29)19-42-13-11-23(12-14-42)39-31-28-16-26(17-33(34,35)36)44-32(28)41-30(40-31)10-5-21-3-7-25(43-2)8-4-21;2*1-13-14(2-3-20-18(13)8-16(11-28)30-20)12-34-6-4-15(5-7-34)31-21-19-9-17(10-24(25,26)27)35-22(19)33-23(29)32-21;1-30-16-5-2-14(3-6-16)4-7-19-28-20(27-15-8-10-26-11-9-15)18-12-17(13-22(23,24)25)31-21(18)29-19;1-17(2,3)28-16(27)26-6-4-10(5-7-26)23-13-12-8-11(9-18(20,21)22)29-14(12)25-15(19)24-13;1-7-9-5-8(6-12)13-10(9)3-4-11(7)14-2;1-10(2,3)14-9(13)12-6-4-8(11)5-7-12;10-9(11,12)3-4-1-5-6(16-4)2-7(14)13-8(5)15;9-5-4-1-3(2-8(11,12)13)16-6(4)15-7(10)14-5;1-10-8-4-2-7(6-9)3-5-8;8-7(9,10)2-3-1-4(5(11)13)6(12)14-3;1-3(5)7-8-4(2)6;1-2(4)5-3;;1-5(2,3)4;/h3-4,6-9,15-16,23,38H,5,10-14,17,19H2,1-2H3,(H,39,40,41);2*2-3,8-9,15,30H,4-7,10,12H2,1H3,(H3,29,31,32,33);2-3,5-6,12,15,26H,4,7-11,13H2,1H3,(H,27,28,29);8,10H,4-7,9H2,1-3H3,(H,23,24,25);3-5,13H,1-2H3;8H,4-7,11H2,1-3H3;1,5-6,8,15H,2-3H2,(H,13,14);1H,2H2;2-5H,6,9H2,1H3;1H,2,12H2,(H2,11,13);1-2H3;1H3;1H4;;/q;;;;;;;;;;;;-1;;;+1.
What are the key properties of CID 162027660?
CID 162027660 has a molecular weight of 4187.84 g/mol, XLogP of 39.57, 36 rotatable bonds, 18 hydrogen bond donors, and 56 hydrogen bond acceptors.
Where does this data come from?
All data for CID 162027660 is sourced from PubChem (CID 162027660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).