CID 165070311

C244H183F13N24O20S16 — CID 165070311

IUPAC—
SMILESCC.CC.CC(F)(F)F.CC(F)(F)F.CCN1C(=O)C(=Nc2nc3c(s2)C2=C(c4sc(N=C5SC(=S)N(CC)C5=O)nc4C2(C)C)C3(C)C)SC1=S.Cc1ccc2c(c1)/C(=C/c1nc3c(s1)C1=C(c4sc(/C=C5\C(=O)C(=O)c6ccc(C(F)(F)F)cc65)nc4C14CCCCC4)C31CCCCC1)C(=O)C2=O.O=C1C(=Cc2nc3c(s2)C2=C(c4sc(C=C5C(=O)c6cc(F)c(F)cc6C5=O)nc4C24CCCCC4)C32CCCCC2)C(=O)c2cc(F)c(F)cc21.O=C1C(=Cc2nc3c(s2)C2=C(c4sc(C=C5C(=O)c6ccccc6C5=O)nc4C24CCCCC4)C32CCCCC2)C(=O)c2ccccc21.[C-]#[N+]C(C#N)=C1/C(=C/c2nc3c(s2)C2=C(c4sc(/C=C5\C(=O)c6ccccc6\C5=C(\C#N)[N+]#[C-])nc4C24CCCCC4)C32CCCCC2)C(=O)c2ccccc21.[C-]#[N+]c1cc2c(cc1[N+]#[C-])C(=O)C(=Cc1nc3c(s1)C1=C(c4sc(C=C5C(=O)c6cc(C#N)c(C#N)cc6C5=O)nc4C14CCCCC4)C31CCCCC1)C2=O
InChIInChI=1S/C46H30N6O2S2.C44H26N6O4S2.C42H31F3N2O4S2.C40H26F4N2O4S2.C40H30N2O4S2.C24H22N6O2S6.2C2H3F3.2C2H6/c1-49-31(23-47)35-25-13-5-7-15-27(25)39(53)29(35)21-33-51-43-41(55-33)37-38(45(43)17-9-3-10-18-45)42-44(46(37)19-11-4-12-20-46)52-34(56-42)22-30-36(32(24-48)50-2)26-14-6-8-16-28(26)40(30)54;1-47-29-15-25-26(16-30(29)48-2)38(54)28(37(25)53)18-32-50-42-40(56-32)34-33(44(42)11-7-4-8-12-44)39-41(43(34)9-5-3-6-10-43)49-31(55-39)17-27-35(51)23-13-21(19-45)22(20-46)14-24(23)36(27)52;1-20-8-10-22-24(16-20)26(34(50)32(22)48)18-28-46-38-36(52-28)30-31(40(38)12-4-2-5-13-40)37-39(41(30)14-6-3-7-15-41)47-29(53-37)19-27-25-17-21(42(43,44)45)9-11-23(25)33(49)35(27)51;41-23-11-17-18(12-24(23)42)32(48)21(31(17)47)15-27-45-37-36(52-27)30-29(39(37)7-3-1-4-8-39)35-38(40(30)9-5-2-6-10-40)46-28(51-35)16-22-33(49)19-13-25(43)26(44)14-20(19)34(22)50;43-31-21-11-3-4-12-22(21)32(44)25(31)19-27-41-37-36(48-27)30-29(39(37)15-7-1-8-16-39)35-38(40(30)17-9-2-10-18-40)42-28(47-35)20-26-33(45)23-13-5-6-14-24(23)34(26)46;1-7-29-17(31)15(37-21(29)33)27-19-25-13-11(35-19)9-10(23(13,3)4)12-14(24(9,5)6)26-20(36-12)28-16-18(32)30(8-2)22(34)38-16;2*1-2(3,4)5;2*1-2/h5-8,13-16,21-22H,3-4,9-12,17-20H2;13-18H,3-12H2;8-11,16-19H,2-7,12-15H2,1H3;11-16H,1-10H2;3-6,11-14,19-20H,1-2,7-10,15-18H2;7-8H2,1-6H3;2*1H3;2*1-2H3/b29-21-,30-22-,35-31+,36-32?;;26-18-,27-19-;;;;;;;
InChIKeySQOJOEDSWZJUJF-RXXDHTNKSA-N
MW4531.34 g/mol
LogP59.79
Rot. Bonds14

About CID 165070311

CID 165070311 (PubChem CID 165070311) has the molecular formula C244H183F13N24O20S16 and a molecular weight of 4531.34 g/mol.

Molecular Properties

Compound NameCID 165070311
PubChem CID165070311
Molecular FormulaC244H183F13N24O20S16
Molecular Weight4531.34 g/mol
Exact Mass4526.94
IUPAC Name—
SMILESCC.CC.CC(F)(F)F.CC(F)(F)F.CCN1C(=O)C(=Nc2nc3c(s2)C2=C(c4sc(N=C5SC(=S)N(CC)C5=O)nc4C2(C)C)C3(C)C)SC1=S.Cc1ccc2c(c1)/C(=C/c1nc3c(s1)C1=C(c4sc(/C=C5\C(=O)C(=O)c6ccc(C(F)(F)F)cc65)nc4C14CCCCC4)C31CCCCC1)C(=O)C2=O.O=C1C(=Cc2nc3c(s2)C2=C(c4sc(C=C5C(=O)c6cc(F)c(F)cc6C5=O)nc4C24CCCCC4)C32CCCCC2)C(=O)c2cc(F)c(F)cc21.O=C1C(=Cc2nc3c(s2)C2=C(c4sc(C=C5C(=O)c6ccccc6C5=O)nc4C24CCCCC4)C32CCCCC2)C(=O)c2ccccc21.[C-]#[N+]C(C#N)=C1/C(=C/c2nc3c(s2)C2=C(c4sc(/C=C5\C(=O)c6ccccc6\C5=C(\C#N)[N+]#[C-])nc4C24CCCCC4)C32CCCCC2)C(=O)c2ccccc21.[C-]#[N+]c1cc2c(cc1[N+]#[C-])C(=O)C(=Cc1nc3c(s1)C1=C(c4sc(C=C5C(=O)c6cc(C#N)c(C#N)cc6C5=O)nc4C14CCCCC4)C31CCCCC1)C2=O
InChIInChI=1S/C46H30N6O2S2.C44H26N6O4S2.C42H31F3N2O4S2.C40H26F4N2O4S2.C40H30N2O4S2.C24H22N6O2S6.2C2H3F3.2C2H6/c1-49-31(23-47)35-25-13-5-7-15-27(25)39(53)29(35)21-33-51-43-41(55-33)37-38(45(43)17-9-3-10-18-45)42-44(46(37)19-11-4-12-20-46)52-34(56-42)22-30-36(32(24-48)50-2)26-14-6-8-16-28(26)40(30)54;1-47-29-15-25-26(16-30(29)48-2)38(54)28(37(25)53)18-32-50-42-40(56-32)34-33(44(42)11-7-4-8-12-44)39-41(43(34)9-5-3-6-10-43)49-31(55-39)17-27-35(51)23-13-21(19-45)22(20-46)14-24(23)36(27)52;1-20-8-10-22-24(16-20)26(34(50)32(22)48)18-28-46-38-36(52-28)30-31(40(38)12-4-2-5-13-40)37-39(41(30)14-6-3-7-15-41)47-29(53-37)19-27-25-17-21(42(43,44)45)9-11-23(25)33(49)35(27)51;41-23-11-17-18(12-24(23)42)32(48)21(31(17)47)15-27-45-37-36(52-27)30-29(39(37)7-3-1-4-8-39)35-38(40(30)9-5-2-6-10-40)46-28(51-35)16-22-33(49)19-13-25(43)26(44)14-20(19)34(22)50;43-31-21-11-3-4-12-22(21)32(44)25(31)19-27-41-37-36(48-27)30-29(39(37)15-7-1-8-16-39)35-38(40(30)17-9-2-10-18-40)42-28(47-35)20-26-33(45)23-13-5-6-14-24(23)34(26)46;1-7-29-17(31)15(37-21(29)33)27-19-25-13-11(35-19)9-10(23(13,3)4)12-14(24(9,5)6)26-20(36-12)28-16-18(32)30(8-2)22(34)38-16;2*1-2(3,4)5;2*1-2/h5-8,13-16,21-22H,3-4,9-12,17-20H2;13-18H,3-12H2;8-11,16-19H,2-7,12-15H2,1H3;11-16H,1-10H2;3-6,11-14,19-20H,1-2,7-10,15-18H2;7-8H2,1-6H3;2*1H3;2*1-2H3/b29-21-,30-22-,35-31+,36-32?;;26-18-,27-19-;;;;;;;
InChIKeySQOJOEDSWZJUJF-RXXDHTNKSA-N
XLogP59.79
TPSA639.88 Ų
H-Bond Donors
H-Bond Acceptors54
Rotatable Bonds14
Heavy Atoms317
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5004531.34
LogP ≤ 559.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1054

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Frequently Asked Questions

What is the IUPAC name of CID 165070311?
The IUPAC name of CID 165070311 (CID 165070311) is not available.
What is the SMILES notation for CID 165070311?
The canonical SMILES for CID 165070311 is CC.CC.CC(F)(F)F.CC(F)(F)F.CCN1C(=O)C(=Nc2nc3c(s2)C2=C(c4sc(N=C5SC(=S)N(CC)C5=O)nc4C2(C)C)C3(C)C)SC1=S.Cc1ccc2c(c1)/C(=C/c1nc3c(s1)C1=C(c4sc(/C=C5\C(=O)C(=O)c6ccc(C(F)(F)F)cc65)nc4C14CCCCC4)C31CCCCC1)C(=O)C2=O.O=C1C(=Cc2nc3c(s2)C2=C(c4sc(C=C5C(=O)c6cc(F)c(F)cc6C5=O)nc4C24CCCCC4)C32CCCCC2)C(=O)c2cc(F)c(F)cc21.O=C1C(=Cc2nc3c(s2)C2=C(c4sc(C=C5C(=O)c6ccccc6C5=O)nc4C24CCCCC4)C32CCCCC2)C(=O)c2ccccc21.[C-]#[N+]C(C#N)=C1/C(=C/c2nc3c(s2)C2=C(c4sc(/C=C5\C(=O)c6ccccc6\C5=C(\C#N)[N+]#[C-])nc4C24CCCCC4)C32CCCCC2)C(=O)c2ccccc21.[C-]#[N+]c1cc2c(cc1[N+]#[C-])C(=O)C(=Cc1nc3c(s1)C1=C(c4sc(C=C5C(=O)c6cc(C#N)c(C#N)cc6C5=O)nc4C14CCCCC4)C31CCCCC1)C2=O.
What is the InChIKey of CID 165070311?
The InChIKey is SQOJOEDSWZJUJF-RXXDHTNKSA-N. The full InChI is InChI=1S/C46H30N6O2S2.C44H26N6O4S2.C42H31F3N2O4S2.C40H26F4N2O4S2.C40H30N2O4S2.C24H22N6O2S6.2C2H3F3.2C2H6/c1-49-31(23-47)35-25-13-5-7-15-27(25)39(53)29(35)21-33-51-43-41(55-33)37-38(45(43)17-9-3-10-18-45)42-44(46(37)19-11-4-12-20-46)52-34(56-42)22-30-36(32(24-48)50-2)26-14-6-8-16-28(26)40(30)54;1-47-29-15-25-26(16-30(29)48-2)38(54)28(37(25)53)18-32-50-42-40(56-32)34-33(44(42)11-7-4-8-12-44)39-41(43(34)9-5-3-6-10-43)49-31(55-39)17-27-35(51)23-13-21(19-45)22(20-46)14-24(23)36(27)52;1-20-8-10-22-24(16-20)26(34(50)32(22)48)18-28-46-38-36(52-28)30-31(40(38)12-4-2-5-13-40)37-39(41(30)14-6-3-7-15-41)47-29(53-37)19-27-25-17-21(42(43,44)45)9-11-23(25)33(49)35(27)51;41-23-11-17-18(12-24(23)42)32(48)21(31(17)47)15-27-45-37-36(52-27)30-29(39(37)7-3-1-4-8-39)35-38(40(30)9-5-2-6-10-40)46-28(51-35)16-22-33(49)19-13-25(43)26(44)14-20(19)34(22)50;43-31-21-11-3-4-12-22(21)32(44)25(31)19-27-41-37-36(48-27)30-29(39(37)15-7-1-8-16-39)35-38(40(30)17-9-2-10-18-40)42-28(47-35)20-26-33(45)23-13-5-6-14-24(23)34(26)46;1-7-29-17(31)15(37-21(29)33)27-19-25-13-11(35-19)9-10(23(13,3)4)12-14(24(9,5)6)26-20(36-12)28-16-18(32)30(8-2)22(34)38-16;2*1-2(3,4)5;2*1-2/h5-8,13-16,21-22H,3-4,9-12,17-20H2;13-18H,3-12H2;8-11,16-19H,2-7,12-15H2,1H3;11-16H,1-10H2;3-6,11-14,19-20H,1-2,7-10,15-18H2;7-8H2,1-6H3;2*1H3;2*1-2H3/b29-21-,30-22-,35-31+,36-32?;;26-18-,27-19-;;;;;;;.
What are the key properties of CID 165070311?
CID 165070311 has a molecular weight of 4531.34 g/mol, XLogP of 59.79, 14 rotatable bonds, 0 hydrogen bond donors, and 54 hydrogen bond acceptors.
Where does this data come from?
All data for CID 165070311 is sourced from PubChem (CID 165070311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).