CID 164999216

C280H185F9N28O22S30 — CID 164999216

IUPAC—
SMILESCC.CC.CC.CC(F)(F)F.CC(F)(F)F.CC(F)(F)F.Cn1c2cc(/C=C3\C(=O)C(=O)c4ccccc43)sc2c2sc3c(sc4c5sc(/C=C6\C(=O)C(=O)c7ccccc76)cc5n(C)c43)c21.Cn1c2cc(C=C3C(=O)c4ccccc4C3=O)sc2c2sc3c(sc4c5sc(C=C6C(=O)c7ccccc7C6=O)cc5n(C)c43)c21.O=C1C(=Cc2cc3c(s2)C2=C(c4sc5cc(CC6C(=O)c7ccccc7C6=O)sc5c4C24CCCCC4)C32CCCCC2)C(=O)c2ccccc21.O=C1C(=O)c2ccccc2/C1=C/c1cc2c(s1)C1=C(c3sc4cc(/C=C5\C(=O)C(=O)c6ccccc65)sc4c3C13CCCCC3)C21CCCCC1.[C-]#[N+]C(C#N)=C1C(=Nc2cc3c(s2)c2sc4c(sc5c6sc(N=C7C(=O)c8ccccc8/C7=C(/C#N)[N+]#[C-])cc6n(C)c54)c2n3C)C(=O)c2ccccc21.[C-]#[N+]C(C#N)=Nc1cc(OC)c(-c2cc3c(s2)c2sc4c(sc5c6sc(-c7sc(N=C([N+]#[C-])[N+]#[C-])cc7OC)cc6n(C)c54)c2n3C)s1.[C-]#[N+]C(C#N)=Nc1cc(OCCC)c(-c2cc3c(s2)c2sc4c(sc5c6sc(-c7sc(N=C(C#N)C#N)cc7OCCC)cc6n(C)c54)c2n3C)s1
InChIInChI=1S/C44H32O4S3.C44H34O4S3.C40H16N8O2S4.C36H24N8O2S6.2C36H18N2O4S4.C32H16N8O2S6.3C2H3F3.3C2H6/c45-36-27-13-5-3-11-25(27)29(38(36)47)19-23-21-31-40(49-23)33-34(43(31)15-7-1-8-16-43)42-35(44(33)17-9-2-10-18-44)41-32(51-42)22-24(50-41)20-30-26-12-4-6-14-28(26)37(46)39(30)48;45-36-25-11-3-4-12-26(25)37(46)29(36)19-23-21-31-40(49-23)33-34(43(31)15-7-1-8-16-43)42-35(44(33)17-9-2-10-18-44)41-32(51-42)22-24(50-41)20-30-38(47)27-13-5-6-14-28(27)39(30)48;1-43-21(15-41)27-17-9-5-7-11-19(17)33(49)29(27)45-25-13-23-35(51-25)37-31(47(23)3)39-40(53-37)32-38(54-39)36-24(48(32)4)14-26(52-36)46-30-28(22(16-42)44-2)18-10-6-8-12-20(18)34(30)50;1-6-8-45-20-12-25(41-17(14-37)15-38)49-31(20)22-10-18-29(47-22)33-27(43(18)4)35-36(51-33)28-34(52-35)30-19(44(28)5)11-23(48-30)32-21(46-9-7-2)13-26(50-32)42-24(16-39)40-3;1-37-23-13-15(11-21-17-7-3-5-9-19(17)27(39)29(21)41)43-31(23)33-25(37)35-36(45-33)26-34(46-35)32-24(38(26)2)14-16(44-32)12-22-18-8-4-6-10-20(18)28(40)30(22)42;1-37-23-13-15(11-21-27(39)17-7-3-4-8-18(17)28(21)40)43-31(23)33-25(37)35-36(45-33)26-34(46-35)32-24(38(26)2)14-16(44-32)12-22-29(41)19-9-5-6-10-20(19)30(22)42;1-34-19(12-33)37-20-10-15(41-6)26(45-20)17-8-13-24(43-17)28-22(39(13)4)30-31(47-28)23-29(48-30)25-14(40(23)5)9-18(44-25)27-16(42-7)11-21(46-27)38-32(35-2)36-3;3*1-2(3,4)5;3*1-2/h3-6,11-14,19-22H,1-2,7-10,15-18H2;3-6,11-14,19,21-22,30H,1-2,7-10,15-18,20H2;5-14H,3-4H3;10-13H,6-9H2,1-2,4-5H3;2*3-14H,1-2H3;8-11H,4-7H3;3*1H3;3*1-2H3/b29-19-,30-20-;;27-21+,28-22?,45-29?,46-30?;;21-11-,22-12-;;;;;;;;
InChIKeyHZNJQYLVIIDAPS-TZYRHFKPSA-N
MW5426.73 g/mol
LogP81.89
Rot. Bonds27

About CID 164999216

CID 164999216 (PubChem CID 164999216) has the molecular formula C280H185F9N28O22S30 and a molecular weight of 5426.73 g/mol.

Molecular Properties

Compound NameCID 164999216
PubChem CID164999216
Molecular FormulaC280H185F9N28O22S30
Molecular Weight5426.73 g/mol
Exact Mass5420.57
IUPAC Name—
SMILESCC.CC.CC.CC(F)(F)F.CC(F)(F)F.CC(F)(F)F.Cn1c2cc(/C=C3\C(=O)C(=O)c4ccccc43)sc2c2sc3c(sc4c5sc(/C=C6\C(=O)C(=O)c7ccccc76)cc5n(C)c43)c21.Cn1c2cc(C=C3C(=O)c4ccccc4C3=O)sc2c2sc3c(sc4c5sc(C=C6C(=O)c7ccccc7C6=O)cc5n(C)c43)c21.O=C1C(=Cc2cc3c(s2)C2=C(c4sc5cc(CC6C(=O)c7ccccc7C6=O)sc5c4C24CCCCC4)C32CCCCC2)C(=O)c2ccccc21.O=C1C(=O)c2ccccc2/C1=C/c1cc2c(s1)C1=C(c3sc4cc(/C=C5\C(=O)C(=O)c6ccccc65)sc4c3C13CCCCC3)C21CCCCC1.[C-]#[N+]C(C#N)=C1C(=Nc2cc3c(s2)c2sc4c(sc5c6sc(N=C7C(=O)c8ccccc8/C7=C(/C#N)[N+]#[C-])cc6n(C)c54)c2n3C)C(=O)c2ccccc21.[C-]#[N+]C(C#N)=Nc1cc(OC)c(-c2cc3c(s2)c2sc4c(sc5c6sc(-c7sc(N=C([N+]#[C-])[N+]#[C-])cc7OC)cc6n(C)c54)c2n3C)s1.[C-]#[N+]C(C#N)=Nc1cc(OCCC)c(-c2cc3c(s2)c2sc4c(sc5c6sc(-c7sc(N=C(C#N)C#N)cc7OCCC)cc6n(C)c54)c2n3C)s1
InChIInChI=1S/C44H32O4S3.C44H34O4S3.C40H16N8O2S4.C36H24N8O2S6.2C36H18N2O4S4.C32H16N8O2S6.3C2H3F3.3C2H6/c45-36-27-13-5-3-11-25(27)29(38(36)47)19-23-21-31-40(49-23)33-34(43(31)15-7-1-8-16-43)42-35(44(33)17-9-2-10-18-44)41-32(51-42)22-24(50-41)20-30-26-12-4-6-14-28(26)37(46)39(30)48;45-36-25-11-3-4-12-26(25)37(46)29(36)19-23-21-31-40(49-23)33-34(43(31)15-7-1-8-16-43)42-35(44(33)17-9-2-10-18-44)41-32(51-42)22-24(50-41)20-30-38(47)27-13-5-6-14-28(27)39(30)48;1-43-21(15-41)27-17-9-5-7-11-19(17)33(49)29(27)45-25-13-23-35(51-25)37-31(47(23)3)39-40(53-37)32-38(54-39)36-24(48(32)4)14-26(52-36)46-30-28(22(16-42)44-2)18-10-6-8-12-20(18)34(30)50;1-6-8-45-20-12-25(41-17(14-37)15-38)49-31(20)22-10-18-29(47-22)33-27(43(18)4)35-36(51-33)28-34(52-35)30-19(44(28)5)11-23(48-30)32-21(46-9-7-2)13-26(50-32)42-24(16-39)40-3;1-37-23-13-15(11-21-17-7-3-5-9-19(17)27(39)29(21)41)43-31(23)33-25(37)35-36(45-33)26-34(46-35)32-24(38(26)2)14-16(44-32)12-22-18-8-4-6-10-20(18)28(40)30(22)42;1-37-23-13-15(11-21-27(39)17-7-3-4-8-18(17)28(21)40)43-31(23)33-25(37)35-36(45-33)26-34(46-35)32-24(38(26)2)14-16(44-32)12-22-29(41)19-9-5-6-10-20(19)30(22)42;1-34-19(12-33)37-20-10-15(41-6)26(45-20)17-8-13-24(43-17)28-22(39(13)4)30-31(47-28)23-29(48-30)25-14(40(23)5)9-18(44-25)27-16(42-7)11-21(46-27)38-32(35-2)36-3;3*1-2(3,4)5;3*1-2/h3-6,11-14,19-22H,1-2,7-10,15-18H2;3-6,11-14,19,21-22,30H,1-2,7-10,15-18,20H2;5-14H,3-4H3;10-13H,6-9H2,1-2,4-5H3;2*3-14H,1-2H3;8-11H,4-7H3;3*1H3;3*1-2H3/b29-19-,30-20-;;27-21+,28-22?,45-29?,46-30?;;21-11-,22-12-;;;;;;;;
InChIKeyHZNJQYLVIIDAPS-TZYRHFKPSA-N
XLogP81.89
TPSA636.54 Ų
H-Bond Donors
H-Bond Acceptors74
Rotatable Bonds27
Heavy Atoms369
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5005426.73
LogP ≤ 581.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1074

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Frequently Asked Questions

What is the IUPAC name of CID 164999216?
The IUPAC name of CID 164999216 (CID 164999216) is not available.
What is the SMILES notation for CID 164999216?
The canonical SMILES for CID 164999216 is CC.CC.CC.CC(F)(F)F.CC(F)(F)F.CC(F)(F)F.Cn1c2cc(/C=C3\C(=O)C(=O)c4ccccc43)sc2c2sc3c(sc4c5sc(/C=C6\C(=O)C(=O)c7ccccc76)cc5n(C)c43)c21.Cn1c2cc(C=C3C(=O)c4ccccc4C3=O)sc2c2sc3c(sc4c5sc(C=C6C(=O)c7ccccc7C6=O)cc5n(C)c43)c21.O=C1C(=Cc2cc3c(s2)C2=C(c4sc5cc(CC6C(=O)c7ccccc7C6=O)sc5c4C24CCCCC4)C32CCCCC2)C(=O)c2ccccc21.O=C1C(=O)c2ccccc2/C1=C/c1cc2c(s1)C1=C(c3sc4cc(/C=C5\C(=O)C(=O)c6ccccc65)sc4c3C13CCCCC3)C21CCCCC1.[C-]#[N+]C(C#N)=C1C(=Nc2cc3c(s2)c2sc4c(sc5c6sc(N=C7C(=O)c8ccccc8/C7=C(/C#N)[N+]#[C-])cc6n(C)c54)c2n3C)C(=O)c2ccccc21.[C-]#[N+]C(C#N)=Nc1cc(OC)c(-c2cc3c(s2)c2sc4c(sc5c6sc(-c7sc(N=C([N+]#[C-])[N+]#[C-])cc7OC)cc6n(C)c54)c2n3C)s1.[C-]#[N+]C(C#N)=Nc1cc(OCCC)c(-c2cc3c(s2)c2sc4c(sc5c6sc(-c7sc(N=C(C#N)C#N)cc7OCCC)cc6n(C)c54)c2n3C)s1.
What is the InChIKey of CID 164999216?
The InChIKey is HZNJQYLVIIDAPS-TZYRHFKPSA-N. The full InChI is InChI=1S/C44H32O4S3.C44H34O4S3.C40H16N8O2S4.C36H24N8O2S6.2C36H18N2O4S4.C32H16N8O2S6.3C2H3F3.3C2H6/c45-36-27-13-5-3-11-25(27)29(38(36)47)19-23-21-31-40(49-23)33-34(43(31)15-7-1-8-16-43)42-35(44(33)17-9-2-10-18-44)41-32(51-42)22-24(50-41)20-30-26-12-4-6-14-28(26)37(46)39(30)48;45-36-25-11-3-4-12-26(25)37(46)29(36)19-23-21-31-40(49-23)33-34(43(31)15-7-1-8-16-43)42-35(44(33)17-9-2-10-18-44)41-32(51-42)22-24(50-41)20-30-38(47)27-13-5-6-14-28(27)39(30)48;1-43-21(15-41)27-17-9-5-7-11-19(17)33(49)29(27)45-25-13-23-35(51-25)37-31(47(23)3)39-40(53-37)32-38(54-39)36-24(48(32)4)14-26(52-36)46-30-28(22(16-42)44-2)18-10-6-8-12-20(18)34(30)50;1-6-8-45-20-12-25(41-17(14-37)15-38)49-31(20)22-10-18-29(47-22)33-27(43(18)4)35-36(51-33)28-34(52-35)30-19(44(28)5)11-23(48-30)32-21(46-9-7-2)13-26(50-32)42-24(16-39)40-3;1-37-23-13-15(11-21-17-7-3-5-9-19(17)27(39)29(21)41)43-31(23)33-25(37)35-36(45-33)26-34(46-35)32-24(38(26)2)14-16(44-32)12-22-18-8-4-6-10-20(18)28(40)30(22)42;1-37-23-13-15(11-21-27(39)17-7-3-4-8-18(17)28(21)40)43-31(23)33-25(37)35-36(45-33)26-34(46-35)32-24(38(26)2)14-16(44-32)12-22-29(41)19-9-5-6-10-20(19)30(22)42;1-34-19(12-33)37-20-10-15(41-6)26(45-20)17-8-13-24(43-17)28-22(39(13)4)30-31(47-28)23-29(48-30)25-14(40(23)5)9-18(44-25)27-16(42-7)11-21(46-27)38-32(35-2)36-3;3*1-2(3,4)5;3*1-2/h3-6,11-14,19-22H,1-2,7-10,15-18H2;3-6,11-14,19,21-22,30H,1-2,7-10,15-18,20H2;5-14H,3-4H3;10-13H,6-9H2,1-2,4-5H3;2*3-14H,1-2H3;8-11H,4-7H3;3*1H3;3*1-2H3/b29-19-,30-20-;;27-21+,28-22?,45-29?,46-30?;;21-11-,22-12-;;;;;;;;.
What are the key properties of CID 164999216?
CID 164999216 has a molecular weight of 5426.73 g/mol, XLogP of 81.89, 27 rotatable bonds, 0 hydrogen bond donors, and 74 hydrogen bond acceptors.
Where does this data come from?
All data for CID 164999216 is sourced from PubChem (CID 164999216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).