CID 164969946

C250H177F7N8O26S20 — CID 164969946

IUPAC—
SMILESCC.CC(F)(F)F.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.O=C1C(=Cc2cc3c(s2)-c2cc4c(cc2C2(CCCCC2)O3)-c2sc(C=C3C(=O)c5ccccc5C3=O)cc2OC42CCCCC2)C(=O)c2ccccc21.[C-]#[N+]C(=Nc1cc2c(s1)-c1cc3c(cc1C(C)(C)O2)-c1sc(N=C(C#N)C#N)cc1OC3(C)C)[N+]#[C-]
InChIInChI=1S/C48H26F4O6S2.C48H30O6S2.C46H34O6S2.C40H26O2S6.C38H36N2O4S6.C26H16N6O2S2.C2H3F3.C2H6/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;47-39-27-11-3-4-12-28(27)40(48)33(39)19-25-21-37-43(53-25)31-24-36-32(23-35(31)45(51-37)15-7-1-8-16-45)44-38(52-46(36)17-9-2-10-18-46)22-26(54-44)20-34-41(49)29-13-5-6-14-30(29)42(34)50;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;1-25(2)16-8-15-17(7-14(16)22-18(33-25)9-20(35-22)31-13(11-27)12-28)26(3,4)34-19-10-21(36-23(15)19)32-24(29-5)30-6;1-2(3,4)5;1-2/h5-18H,1-4H3;5-22H,1-4H3;3-6,11-14,19-24H,1-2,7-10,15-18H2;5-18H,1-4H3;15-20H,3-14H2,1-2H3;7-10H,1-4H3;1H3;1-2H3/b;;;;29-17+,30-18+;;;
InChIKeyCZIHVYDBPIKRCV-OYIBQSEPSA-N
MW4483.52 g/mol
LogP67.08
Rot. Bonds14

About CID 164969946

CID 164969946 (PubChem CID 164969946) has the molecular formula C250H177F7N8O26S20 and a molecular weight of 4483.52 g/mol.

Molecular Properties

Compound NameCID 164969946
PubChem CID164969946
Molecular FormulaC250H177F7N8O26S20
Molecular Weight4483.52 g/mol
Exact Mass4478.71
IUPAC Name—
SMILESCC.CC(F)(F)F.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.O=C1C(=Cc2cc3c(s2)-c2cc4c(cc2C2(CCCCC2)O3)-c2sc(C=C3C(=O)c5ccccc5C3=O)cc2OC42CCCCC2)C(=O)c2ccccc21.[C-]#[N+]C(=Nc1cc2c(s1)-c1cc3c(cc1C(C)(C)O2)-c1sc(N=C(C#N)C#N)cc1OC3(C)C)[N+]#[C-]
InChIInChI=1S/C48H26F4O6S2.C48H30O6S2.C46H34O6S2.C40H26O2S6.C38H36N2O4S6.C26H16N6O2S2.C2H3F3.C2H6/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;47-39-27-11-3-4-12-28(27)40(48)33(39)19-25-21-37-43(53-25)31-24-36-32(23-35(31)45(51-37)15-7-1-8-16-45)44-38(52-46(36)17-9-2-10-18-46)22-26(54-44)20-34-41(49)29-13-5-6-14-30(29)42(34)50;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;1-25(2)16-8-15-17(7-14(16)22-18(33-25)9-20(35-22)31-13(11-27)12-28)26(3,4)34-19-10-21(36-23(15)19)32-24(29-5)30-6;1-2(3,4)5;1-2/h5-18H,1-4H3;5-22H,1-4H3;3-6,11-14,19-24H,1-2,7-10,15-18H2;5-18H,1-4H3;15-20H,3-14H2,1-2H3;7-10H,1-4H3;1H3;1-2H3/b;;;;29-17+,30-18+;;;
InChIKeyCZIHVYDBPIKRCV-OYIBQSEPSA-N
XLogP67.08
TPSA437.24 Ų
H-Bond Donors
H-Bond Acceptors50
Rotatable Bonds14
Heavy Atoms311
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5004483.52
LogP ≤ 567.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1050

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Frequently Asked Questions

What is the IUPAC name of CID 164969946?
The IUPAC name of CID 164969946 (CID 164969946) is not available.
What is the SMILES notation for CID 164969946?
The canonical SMILES for CID 164969946 is CC.CC(F)(F)F.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.O=C1C(=Cc2cc3c(s2)-c2cc4c(cc2C2(CCCCC2)O3)-c2sc(C=C3C(=O)c5ccccc5C3=O)cc2OC42CCCCC2)C(=O)c2ccccc21.[C-]#[N+]C(=Nc1cc2c(s1)-c1cc3c(cc1C(C)(C)O2)-c1sc(N=C(C#N)C#N)cc1OC3(C)C)[N+]#[C-].
What is the InChIKey of CID 164969946?
The InChIKey is CZIHVYDBPIKRCV-OYIBQSEPSA-N. The full InChI is InChI=1S/C48H26F4O6S2.C48H30O6S2.C46H34O6S2.C40H26O2S6.C38H36N2O4S6.C26H16N6O2S2.C2H3F3.C2H6/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;47-39-27-11-3-4-12-28(27)40(48)33(39)19-25-21-37-43(53-25)31-24-36-32(23-35(31)45(51-37)15-7-1-8-16-45)44-38(52-46(36)17-9-2-10-18-46)22-26(54-44)20-34-41(49)29-13-5-6-14-30(29)42(34)50;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;1-25(2)16-8-15-17(7-14(16)22-18(33-25)9-20(35-22)31-13(11-27)12-28)26(3,4)34-19-10-21(36-23(15)19)32-24(29-5)30-6;1-2(3,4)5;1-2/h5-18H,1-4H3;5-22H,1-4H3;3-6,11-14,19-24H,1-2,7-10,15-18H2;5-18H,1-4H3;15-20H,3-14H2,1-2H3;7-10H,1-4H3;1H3;1-2H3/b;;;;29-17+,30-18+;;;.
What are the key properties of CID 164969946?
CID 164969946 has a molecular weight of 4483.52 g/mol, XLogP of 67.08, 14 rotatable bonds, 0 hydrogen bond donors, and 50 hydrogen bond acceptors.
Where does this data come from?
All data for CID 164969946 is sourced from PubChem (CID 164969946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).