CID 164961223

C262H198F10N24O26S20 — CID 164961223

IUPAC—
SMILESCC.CC.CC(F)(F)F.CC(F)(F)F.CC1(C)Oc2cc(N=C3C(=O)C4CCCCC4C3=O)sc2-c2cc3c(cc21)-c1sc(N=C2C(=O)C4CCCCC4C2=O)cc1OC3(C)C.O=C1C(=Cc2nc3c(s2)-c2cc4c(cc2C2(CCCCC2)O3)-c2sc(C=C3C(=O)c5cc6cc(F)c(F)cc6cc5C3=O)nc2OC42CCCCC2)C(=O)c2cc3cc(F)c(F)cc3cc21.S=C1C(=Cc2nc3c(s2)-c2cc4c(cc2C2(CCCCC2)O3)-c2sc(C=C3C(=S)c5ccccc5C3=S)nc2OC42CCCCC2)C(=S)c2ccccc21.[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)=Nc1cc(OC)c(-c2cc3c(s2)-c2cc4c(cc2C(C)(C)O3)-c2sc(-c3sc(N=C(C#N)C#N)cc3OC)cc2OC4(C)C)s1.[C-]#[N+]C(C#N)=Nc1cc(OCCC)c(-c2cc3c(s2)-c2cc4c(cc2C(C)(C)O3)-c2sc(-c3sc(N=C(C#N)C#N)cc3OCCC)cc2OC4(C)C)s1
InChIInChI=1S/C52H32F4N2O6S2.C44H24N6O4S2.C44H32N2O2S6.C40H32N6O4S4.C38H36N2O6S2.C36H24N6O4S4.2C2H3F3.2C2H6/c53-37-15-23-11-27-28(12-24(23)16-38(37)54)44(60)33(43(27)59)21-41-57-49-47(65-41)31-20-36-32(19-35(31)51(63-49)7-3-1-4-8-51)48-50(64-52(36)9-5-2-6-10-52)58-42(66-48)22-34-45(61)29-13-25-17-39(55)40(56)18-26(25)14-30(29)46(34)62;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;49-35-23-11-3-4-12-24(23)36(50)29(35)21-33-45-41-39(53-33)27-20-32-28(19-31(27)43(47-41)15-7-1-8-16-43)40-42(48-44(32)17-9-2-10-18-44)46-34(54-40)22-30-37(51)25-13-5-6-14-26(25)38(30)52;1-8-10-47-26-16-33(45-21(18-41)19-42)53-37(26)30-14-28-35(51-30)22-12-25-23(13-24(22)39(3,4)49-28)36-29(50-40(25,5)6)15-31(52-36)38-27(48-11-9-2)17-34(54-38)46-32(20-43)44-7;1-37(2)23-13-22-24(14-21(23)35-25(45-37)15-27(47-35)39-29-31(41)17-9-5-6-10-18(17)32(29)42)38(3,4)46-26-16-28(48-36(22)26)40-30-33(43)19-11-7-8-12-20(19)34(30)44;1-35(2)20-9-19-21(8-18(20)31-24(45-35)10-26(47-31)33-22(43-6)12-29(49-33)41-17(14-37)15-38)36(3,4)46-25-11-27(48-32(19)25)34-23(44-7)13-30(50-34)42-28(16-39)40-5;2*1-2(3,4)5;2*1-2/h11-22H,1-10H2;7-18H,1-4H3;3-6,11-14,19-22H,1-2,7-10,15-18H2;12-17H,8-11H2,1-6H3;13-20H,5-12H2,1-4H3;8-13H,1-4,6-7H3;2*1H3;2*1-2H3/b;35-29+,36-30?,49-37?,50-38?;;;;;;;;
InChIKeyJGCNTHRUCWMJGR-PPAIVWHCSA-N
MW4929.93 g/mol
LogP71.71
Rot. Bonds24

About CID 164961223

CID 164961223 (PubChem CID 164961223) has the molecular formula C262H198F10N24O26S20 and a molecular weight of 4929.93 g/mol.

Molecular Properties

Compound NameCID 164961223
PubChem CID164961223
Molecular FormulaC262H198F10N24O26S20
Molecular Weight4929.93 g/mol
Exact Mass4924.92
IUPAC Name—
SMILESCC.CC.CC(F)(F)F.CC(F)(F)F.CC1(C)Oc2cc(N=C3C(=O)C4CCCCC4C3=O)sc2-c2cc3c(cc21)-c1sc(N=C2C(=O)C4CCCCC4C2=O)cc1OC3(C)C.O=C1C(=Cc2nc3c(s2)-c2cc4c(cc2C2(CCCCC2)O3)-c2sc(C=C3C(=O)c5cc6cc(F)c(F)cc6cc5C3=O)nc2OC42CCCCC2)C(=O)c2cc3cc(F)c(F)cc3cc21.S=C1C(=Cc2nc3c(s2)-c2cc4c(cc2C2(CCCCC2)O3)-c2sc(C=C3C(=S)c5ccccc5C3=S)nc2OC42CCCCC2)C(=S)c2ccccc21.[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)=Nc1cc(OC)c(-c2cc3c(s2)-c2cc4c(cc2C(C)(C)O3)-c2sc(-c3sc(N=C(C#N)C#N)cc3OC)cc2OC4(C)C)s1.[C-]#[N+]C(C#N)=Nc1cc(OCCC)c(-c2cc3c(s2)-c2cc4c(cc2C(C)(C)O3)-c2sc(-c3sc(N=C(C#N)C#N)cc3OCCC)cc2OC4(C)C)s1
InChIInChI=1S/C52H32F4N2O6S2.C44H24N6O4S2.C44H32N2O2S6.C40H32N6O4S4.C38H36N2O6S2.C36H24N6O4S4.2C2H3F3.2C2H6/c53-37-15-23-11-27-28(12-24(23)16-38(37)54)44(60)33(43(27)59)21-41-57-49-47(65-41)31-20-36-32(19-35(31)51(63-49)7-3-1-4-8-51)48-50(64-52(36)9-5-2-6-10-52)58-42(66-48)22-34-45(61)29-13-25-17-39(55)40(56)18-26(25)14-30(29)46(34)62;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;49-35-23-11-3-4-12-24(23)36(50)29(35)21-33-45-41-39(53-33)27-20-32-28(19-31(27)43(47-41)15-7-1-8-16-43)40-42(48-44(32)17-9-2-10-18-44)46-34(54-40)22-30-37(51)25-13-5-6-14-26(25)38(30)52;1-8-10-47-26-16-33(45-21(18-41)19-42)53-37(26)30-14-28-35(51-30)22-12-25-23(13-24(22)39(3,4)49-28)36-29(50-40(25,5)6)15-31(52-36)38-27(48-11-9-2)17-34(54-38)46-32(20-43)44-7;1-37(2)23-13-22-24(14-21(23)35-25(45-37)15-27(47-35)39-29-31(41)17-9-5-6-10-18(17)32(29)42)38(3,4)46-26-16-28(48-36(22)26)40-30-33(43)19-11-7-8-12-20(19)34(30)44;1-35(2)20-9-19-21(8-18(20)31-24(45-35)10-26(47-31)33-22(43-6)12-29(49-33)41-17(14-37)15-38)36(3,4)46-25-11-27(48-32(19)25)34-23(44-7)13-30(50-34)42-28(16-39)40-5;2*1-2(3,4)5;2*1-2/h11-22H,1-10H2;7-18H,1-4H3;3-6,11-14,19-22H,1-2,7-10,15-18H2;12-17H,8-11H2,1-6H3;13-20H,5-12H2,1-4H3;8-13H,1-4,6-7H3;2*1H3;2*1-2H3/b;35-29+,36-30?,49-37?,50-38?;;;;;;;;
InChIKeyJGCNTHRUCWMJGR-PPAIVWHCSA-N
XLogP71.71
TPSA676.58 Ų
H-Bond Donors
H-Bond Acceptors66
Rotatable Bonds24
Heavy Atoms342
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5004929.93
LogP ≤ 571.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1066

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Frequently Asked Questions

What is the IUPAC name of CID 164961223?
The IUPAC name of CID 164961223 (CID 164961223) is not available.
What is the SMILES notation for CID 164961223?
The canonical SMILES for CID 164961223 is CC.CC.CC(F)(F)F.CC(F)(F)F.CC1(C)Oc2cc(N=C3C(=O)C4CCCCC4C3=O)sc2-c2cc3c(cc21)-c1sc(N=C2C(=O)C4CCCCC4C2=O)cc1OC3(C)C.O=C1C(=Cc2nc3c(s2)-c2cc4c(cc2C2(CCCCC2)O3)-c2sc(C=C3C(=O)c5cc6cc(F)c(F)cc6cc5C3=O)nc2OC42CCCCC2)C(=O)c2cc3cc(F)c(F)cc3cc21.S=C1C(=Cc2nc3c(s2)-c2cc4c(cc2C2(CCCCC2)O3)-c2sc(C=C3C(=S)c5ccccc5C3=S)nc2OC42CCCCC2)C(=S)c2ccccc21.[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)=Nc1cc(OC)c(-c2cc3c(s2)-c2cc4c(cc2C(C)(C)O3)-c2sc(-c3sc(N=C(C#N)C#N)cc3OC)cc2OC4(C)C)s1.[C-]#[N+]C(C#N)=Nc1cc(OCCC)c(-c2cc3c(s2)-c2cc4c(cc2C(C)(C)O3)-c2sc(-c3sc(N=C(C#N)C#N)cc3OCCC)cc2OC4(C)C)s1.
What is the InChIKey of CID 164961223?
The InChIKey is JGCNTHRUCWMJGR-PPAIVWHCSA-N. The full InChI is InChI=1S/C52H32F4N2O6S2.C44H24N6O4S2.C44H32N2O2S6.C40H32N6O4S4.C38H36N2O6S2.C36H24N6O4S4.2C2H3F3.2C2H6/c53-37-15-23-11-27-28(12-24(23)16-38(37)54)44(60)33(43(27)59)21-41-57-49-47(65-41)31-20-36-32(19-35(31)51(63-49)7-3-1-4-8-51)48-50(64-52(36)9-5-2-6-10-52)58-42(66-48)22-34-45(61)29-13-25-17-39(55)40(56)18-26(25)14-30(29)46(34)62;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;49-35-23-11-3-4-12-24(23)36(50)29(35)21-33-45-41-39(53-33)27-20-32-28(19-31(27)43(47-41)15-7-1-8-16-43)40-42(48-44(32)17-9-2-10-18-44)46-34(54-40)22-30-37(51)25-13-5-6-14-26(25)38(30)52;1-8-10-47-26-16-33(45-21(18-41)19-42)53-37(26)30-14-28-35(51-30)22-12-25-23(13-24(22)39(3,4)49-28)36-29(50-40(25,5)6)15-31(52-36)38-27(48-11-9-2)17-34(54-38)46-32(20-43)44-7;1-37(2)23-13-22-24(14-21(23)35-25(45-37)15-27(47-35)39-29-31(41)17-9-5-6-10-18(17)32(29)42)38(3,4)46-26-16-28(48-36(22)26)40-30-33(43)19-11-7-8-12-20(19)34(30)44;1-35(2)20-9-19-21(8-18(20)31-24(45-35)10-26(47-31)33-22(43-6)12-29(49-33)41-17(14-37)15-38)36(3,4)46-25-11-27(48-32(19)25)34-23(44-7)13-30(50-34)42-28(16-39)40-5;2*1-2(3,4)5;2*1-2/h11-22H,1-10H2;7-18H,1-4H3;3-6,11-14,19-22H,1-2,7-10,15-18H2;12-17H,8-11H2,1-6H3;13-20H,5-12H2,1-4H3;8-13H,1-4,6-7H3;2*1H3;2*1-2H3/b;35-29+,36-30?,49-37?,50-38?;;;;;;;;.
What are the key properties of CID 164961223?
CID 164961223 has a molecular weight of 4929.93 g/mol, XLogP of 71.71, 24 rotatable bonds, 0 hydrogen bond donors, and 66 hydrogen bond acceptors.
Where does this data come from?
All data for CID 164961223 is sourced from PubChem (CID 164961223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).