CID 164995919

C280H184F4N22O28S24 — CID 164995919

IUPAC—
SMILESCC1(C)Oc2cc(C=C3C(=O)c4cc5cc(F)c(F)cc5cc4C3=O)sc2-c2cc3c(cc21)-c1sc(C=C2C(=O)c4cc5cc(F)c(F)cc5cc4C2=O)cc1OC3(C)C.CC1(C)Oc2cc(C=C3C(=O)c4cc5ccccc5cc4C3=O)sc2-c2cc3c(cc21)-c1sc(C=C2C(=O)c4cc5ccccc5cc4C2=O)cc1OC3(C)C.CC1(C)Oc2cc(C=C3C(=S)c4ccccc4C3=S)sc2-c2cc3c(cc21)-c1sc(C=C2C(=S)c4ccccc4C2=S)cc1OC3(C)C.CCN1C(=O)/C(=C\c2cc3c(s2)-c2cc4c(cc2C2(CCCCC2)O3)-c2sc(/C=C3/SC(=S)N(CC)C3=O)cc2OC42CCCCC2)SC1=S.[C-]#[N+]/C(C#N)=C1/SC(=Nc2cc3c(s2)-c2cc4c(cc2C(C)(C)O3)-c2sc(N=C3SC(=C(C#N)C#N)N(CC)C3=O)cc2OC4(C)C)C(=O)N1CC.[C-]#[N+]C(C#N)=C1C(=Nc2cc3c(s2)-c2cc4c(cc2C(C)(C)O3)-c2sc(N=C3C(=O)c5ccccc5/C3=C(/C#N)[N+]#[C-])cc2OC4(C)C)C(=O)c2ccccc21.[C-]#[N+]C(C#N)=Nc1cc2c(s1)-c1cc3c(cc1C(C)(C)O2)-c1sc(N=C(C#N)C#N)cc1OC3(C)C
InChIInChI=1S/C48H26F4O6S2.C48H30O6S2.C44H24N6O4S2.C40H26O2S6.C38H36N2O4S6.C36H26N8O4S4.C26H16N6O2S2/c1-47(2)33-17-30-34(18-29(33)45-39(57-47)15-23(59-45)13-31-41(53)25-5-19-9-35(49)36(50)10-20(19)6-26(25)42(31)54)48(3,4)58-40-16-24(60-46(30)40)14-32-43(55)27-7-21-11-37(51)38(52)12-22(21)8-28(27)44(32)56;1-47(2)37-21-34-38(22-33(37)45-39(53-47)19-27(55-45)17-35-41(49)29-13-23-9-5-6-10-24(23)14-30(29)42(35)50)48(3,4)54-40-20-28(56-46(34)40)18-36-43(51)31-15-25-11-7-8-12-26(25)16-32(31)44(36)52;1-43(2)27-15-26-28(16-25(27)41-31(53-43)17-33(55-41)49-37-35(29(19-45)47-5)21-11-7-9-13-23(21)39(37)51)44(3,4)54-32-18-34(56-42(26)32)50-38-36(30(20-46)48-6)22-12-8-10-14-24(22)40(38)52;1-39(2)29-17-26-30(18-25(29)37-31(41-39)15-19(47-37)13-27-33(43)21-9-5-6-10-22(21)34(27)44)40(3,4)42-32-16-20(48-38(26)32)14-28-35(45)23-11-7-8-12-24(23)36(28)46;1-3-39-33(41)29(49-35(39)45)17-21-15-27-31(47-21)23-19-26-24(20-25(23)37(43-27)11-7-5-8-12-37)32-28(44-38(26)13-9-6-10-14-38)16-22(48-32)18-30-34(42)40(4-2)36(46)50-30;1-8-43-31(45)29(51-33(43)17(14-37)15-38)41-25-12-23-27(49-25)18-10-21-19(11-20(18)35(3,4)47-23)28-24(48-36(21,5)6)13-26(50-28)42-30-32(46)44(9-2)34(52-30)22(16-39)40-7;1-25(2)16-7-15-17(6-14(16)23-18(33-25)8-21(35-23)31-13(10-27)11-28)26(3,4)34-19-9-22(36-24(15)19)32-20(12-29)30-5/h5-18H,1-4H3;5-22H,1-4H3;7-18H,1-4H3;5-18H,1-4H3;15-20H,3-14H2,1-2H3;10-13H,8-9H2,1-6H3;6-9H,1-4H3/b;;35-29+,36-30?,49-37?,50-38?;;29-17+,30-18+;34-22+,41-29?,42-30?;
InChIKeyHOABENFZZVAPOA-GRLRFCRFSA-N
MW5150.28 g/mol
LogP72.13
Rot. Bonds18

About CID 164995919

CID 164995919 (PubChem CID 164995919) has the molecular formula C280H184F4N22O28S24 and a molecular weight of 5150.28 g/mol.

Molecular Properties

Compound NameCID 164995919
PubChem CID164995919
Molecular FormulaC280H184F4N22O28S24
Molecular Weight5150.28 g/mol
Exact Mass5144.69
IUPAC Name—
SMILESCC1(C)Oc2cc(C=C3C(=O)c4cc5cc(F)c(F)cc5cc4C3=O)sc2-c2cc3c(cc21)-c1sc(C=C2C(=O)c4cc5cc(F)c(F)cc5cc4C2=O)cc1OC3(C)C.CC1(C)Oc2cc(C=C3C(=O)c4cc5ccccc5cc4C3=O)sc2-c2cc3c(cc21)-c1sc(C=C2C(=O)c4cc5ccccc5cc4C2=O)cc1OC3(C)C.CC1(C)Oc2cc(C=C3C(=S)c4ccccc4C3=S)sc2-c2cc3c(cc21)-c1sc(C=C2C(=S)c4ccccc4C2=S)cc1OC3(C)C.CCN1C(=O)/C(=C\c2cc3c(s2)-c2cc4c(cc2C2(CCCCC2)O3)-c2sc(/C=C3/SC(=S)N(CC)C3=O)cc2OC42CCCCC2)SC1=S.[C-]#[N+]/C(C#N)=C1/SC(=Nc2cc3c(s2)-c2cc4c(cc2C(C)(C)O3)-c2sc(N=C3SC(=C(C#N)C#N)N(CC)C3=O)cc2OC4(C)C)C(=O)N1CC.[C-]#[N+]C(C#N)=C1C(=Nc2cc3c(s2)-c2cc4c(cc2C(C)(C)O3)-c2sc(N=C3C(=O)c5ccccc5/C3=C(/C#N)[N+]#[C-])cc2OC4(C)C)C(=O)c2ccccc21.[C-]#[N+]C(C#N)=Nc1cc2c(s1)-c1cc3c(cc1C(C)(C)O2)-c1sc(N=C(C#N)C#N)cc1OC3(C)C
InChIInChI=1S/C48H26F4O6S2.C48H30O6S2.C44H24N6O4S2.C40H26O2S6.C38H36N2O4S6.C36H26N8O4S4.C26H16N6O2S2/c1-47(2)33-17-30-34(18-29(33)45-39(57-47)15-23(59-45)13-31-41(53)25-5-19-9-35(49)36(50)10-20(19)6-26(25)42(31)54)48(3,4)58-40-16-24(60-46(30)40)14-32-43(55)27-7-21-11-37(51)38(52)12-22(21)8-28(27)44(32)56;1-47(2)37-21-34-38(22-33(37)45-39(53-47)19-27(55-45)17-35-41(49)29-13-23-9-5-6-10-24(23)14-30(29)42(35)50)48(3,4)54-40-20-28(56-46(34)40)18-36-43(51)31-15-25-11-7-8-12-26(25)16-32(31)44(36)52;1-43(2)27-15-26-28(16-25(27)41-31(53-43)17-33(55-41)49-37-35(29(19-45)47-5)21-11-7-9-13-23(21)39(37)51)44(3,4)54-32-18-34(56-42(26)32)50-38-36(30(20-46)48-6)22-12-8-10-14-24(22)40(38)52;1-39(2)29-17-26-30(18-25(29)37-31(41-39)15-19(47-37)13-27-33(43)21-9-5-6-10-22(21)34(27)44)40(3,4)42-32-16-20(48-38(26)32)14-28-35(45)23-11-7-8-12-24(23)36(28)46;1-3-39-33(41)29(49-35(39)45)17-21-15-27-31(47-21)23-19-26-24(20-25(23)37(43-27)11-7-5-8-12-37)32-28(44-38(26)13-9-6-10-14-38)16-22(48-32)18-30-34(42)40(4-2)36(46)50-30;1-8-43-31(45)29(51-33(43)17(14-37)15-38)41-25-12-23-27(49-25)18-10-21-19(11-20(18)35(3,4)47-23)28-24(48-36(21,5)6)13-26(50-28)42-30-32(46)44(9-2)34(52-30)22(16-39)40-7;1-25(2)16-7-15-17(6-14(16)23-18(33-25)8-21(35-23)31-13(10-27)11-28)26(3,4)34-19-9-22(36-24(15)19)32-20(12-29)30-5/h5-18H,1-4H3;5-22H,1-4H3;7-18H,1-4H3;5-18H,1-4H3;15-20H,3-14H2,1-2H3;10-13H,8-9H2,1-6H3;6-9H,1-4H3/b;;35-29+,36-30?,49-37?,50-38?;;29-17+,30-18+;34-22+,41-29?,42-30?;
InChIKeyHOABENFZZVAPOA-GRLRFCRFSA-N
XLogP72.13
TPSA663.08 Ų
H-Bond Donors
H-Bond Acceptors66
Rotatable Bonds18
Heavy Atoms358
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5005150.28
LogP ≤ 572.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1066

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Frequently Asked Questions

What is the IUPAC name of CID 164995919?
The IUPAC name of CID 164995919 (CID 164995919) is not available.
What is the SMILES notation for CID 164995919?
The canonical SMILES for CID 164995919 is CC1(C)Oc2cc(C=C3C(=O)c4cc5cc(F)c(F)cc5cc4C3=O)sc2-c2cc3c(cc21)-c1sc(C=C2C(=O)c4cc5cc(F)c(F)cc5cc4C2=O)cc1OC3(C)C.CC1(C)Oc2cc(C=C3C(=O)c4cc5ccccc5cc4C3=O)sc2-c2cc3c(cc21)-c1sc(C=C2C(=O)c4cc5ccccc5cc4C2=O)cc1OC3(C)C.CC1(C)Oc2cc(C=C3C(=S)c4ccccc4C3=S)sc2-c2cc3c(cc21)-c1sc(C=C2C(=S)c4ccccc4C2=S)cc1OC3(C)C.CCN1C(=O)/C(=C\c2cc3c(s2)-c2cc4c(cc2C2(CCCCC2)O3)-c2sc(/C=C3/SC(=S)N(CC)C3=O)cc2OC42CCCCC2)SC1=S.[C-]#[N+]/C(C#N)=C1/SC(=Nc2cc3c(s2)-c2cc4c(cc2C(C)(C)O3)-c2sc(N=C3SC(=C(C#N)C#N)N(CC)C3=O)cc2OC4(C)C)C(=O)N1CC.[C-]#[N+]C(C#N)=C1C(=Nc2cc3c(s2)-c2cc4c(cc2C(C)(C)O3)-c2sc(N=C3C(=O)c5ccccc5/C3=C(/C#N)[N+]#[C-])cc2OC4(C)C)C(=O)c2ccccc21.[C-]#[N+]C(C#N)=Nc1cc2c(s1)-c1cc3c(cc1C(C)(C)O2)-c1sc(N=C(C#N)C#N)cc1OC3(C)C.
What is the InChIKey of CID 164995919?
The InChIKey is HOABENFZZVAPOA-GRLRFCRFSA-N. The full InChI is InChI=1S/C48H26F4O6S2.C48H30O6S2.C44H24N6O4S2.C40H26O2S6.C38H36N2O4S6.C36H26N8O4S4.C26H16N6O2S2/c1-47(2)33-17-30-34(18-29(33)45-39(57-47)15-23(59-45)13-31-41(53)25-5-19-9-35(49)36(50)10-20(19)6-26(25)42(31)54)48(3,4)58-40-16-24(60-46(30)40)14-32-43(55)27-7-21-11-37(51)38(52)12-22(21)8-28(27)44(32)56;1-47(2)37-21-34-38(22-33(37)45-39(53-47)19-27(55-45)17-35-41(49)29-13-23-9-5-6-10-24(23)14-30(29)42(35)50)48(3,4)54-40-20-28(56-46(34)40)18-36-43(51)31-15-25-11-7-8-12-26(25)16-32(31)44(36)52;1-43(2)27-15-26-28(16-25(27)41-31(53-43)17-33(55-41)49-37-35(29(19-45)47-5)21-11-7-9-13-23(21)39(37)51)44(3,4)54-32-18-34(56-42(26)32)50-38-36(30(20-46)48-6)22-12-8-10-14-24(22)40(38)52;1-39(2)29-17-26-30(18-25(29)37-31(41-39)15-19(47-37)13-27-33(43)21-9-5-6-10-22(21)34(27)44)40(3,4)42-32-16-20(48-38(26)32)14-28-35(45)23-11-7-8-12-24(23)36(28)46;1-3-39-33(41)29(49-35(39)45)17-21-15-27-31(47-21)23-19-26-24(20-25(23)37(43-27)11-7-5-8-12-37)32-28(44-38(26)13-9-6-10-14-38)16-22(48-32)18-30-34(42)40(4-2)36(46)50-30;1-8-43-31(45)29(51-33(43)17(14-37)15-38)41-25-12-23-27(49-25)18-10-21-19(11-20(18)35(3,4)47-23)28-24(48-36(21,5)6)13-26(50-28)42-30-32(46)44(9-2)34(52-30)22(16-39)40-7;1-25(2)16-7-15-17(6-14(16)23-18(33-25)8-21(35-23)31-13(10-27)11-28)26(3,4)34-19-9-22(36-24(15)19)32-20(12-29)30-5/h5-18H,1-4H3;5-22H,1-4H3;7-18H,1-4H3;5-18H,1-4H3;15-20H,3-14H2,1-2H3;10-13H,8-9H2,1-6H3;6-9H,1-4H3/b;;35-29+,36-30?,49-37?,50-38?;;29-17+,30-18+;34-22+,41-29?,42-30?;.
What are the key properties of CID 164995919?
CID 164995919 has a molecular weight of 5150.28 g/mol, XLogP of 72.13, 18 rotatable bonds, 0 hydrogen bond donors, and 66 hydrogen bond acceptors.
Where does this data come from?
All data for CID 164995919 is sourced from PubChem (CID 164995919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).