CID 164974404

C234H185F7N18O26S14 — CID 164974404

IUPAC—
SMILESCCN1C(=O)/C(=C\c2nc3c(s2)-c2cc4c(cc2C2(CCCCC2)O3)-c2sc(/C=C3/SC(=S)N(CC)C3=O)nc2OC42CCCCC2)SC1=S.Cc1ccc2c(c1)C(=O)C(=O)/C2=C\c1nc2c(s1)-c1cc3c(cc1C1(CCCCC1)O2)-c1sc(/C=C2\C(=O)C(=O)c4cc(C(F)(F)F)ccc42)nc1OC31CCCCC1.O=C1C(=Cc2nc3c(s2)-c2cc4c(cc2C2(CCCCC2)O3)-c2sc(C=C3C(=O)c5cc6ccccc6cc5C3=O)nc2OC42CCCCC2)C(=O)c2cc3ccccc3cc21.O=C1C(=Nc2nc3c(s2)-c2cc4c(cc2C2(CCCCC2)O3)-c2sc(N=C3C(=O)C5CC6CCCCC6CC5C3=O)nc2OC42CCCCC2)C(=O)C2CC3CCCCC3CC12.[C-]#[N+]C(C#N)=C1/C(=C/c2nc3c(s2)-c2cc4c(cc2C2(CCCCC2)O3)-c2sc(/C=C3\C(=O)c5cc(F)c(F)cc5\C3=C(\C#N)[N+]#[C-])nc2OC42CCCCC2)C(=O)c2cc(F)c(F)cc21
InChIInChI=1S/C52H36N2O6S2.C50H28F4N6O4S2.C50H54N4O6S2.C46H33F3N2O6S2.C36H34N4O4S6/c55-43-31-19-27-11-3-4-12-28(27)20-32(31)44(56)37(43)25-41-53-49-47(61-41)35-24-40-36(23-39(35)51(59-49)15-7-1-8-16-51)48-50(60-52(40)17-9-2-10-18-52)54-42(62-48)26-38-45(57)33-21-29-13-5-6-14-30(29)22-34(33)46(38)58;1-57-37(21-55)41-23-15-33(51)35(53)17-25(23)43(61)29(41)19-39-59-47-45(65-39)27-13-32-28(14-31(27)49(63-47)9-5-3-6-10-49)46-48(64-50(32)11-7-4-8-12-50)60-40(66-46)20-30-42(38(22-56)58-2)24-16-34(52)36(54)18-26(24)44(30)62;55-39-29-19-25-11-3-4-12-26(25)20-30(29)40(56)37(39)51-47-53-45-43(61-47)33-24-36-34(23-35(33)49(59-45)15-7-1-8-16-49)44-46(60-50(36)17-9-2-10-18-50)54-48(62-44)52-38-41(57)31-21-27-13-5-6-14-28(27)22-32(31)42(38)58;1-22-8-10-24-26(16-22)36(52)38(54)28(24)20-34-50-42-40(58-34)30-18-33-31(19-32(30)44(56-42)12-4-2-5-13-44)41-43(57-45(33)14-6-3-7-15-45)51-35(59-41)21-29-25-11-9-23(46(47,48)49)17-27(25)37(53)39(29)55;1-3-39-31(41)23(47-33(39)45)17-25-37-29-27(49-25)19-15-22-20(16-21(19)35(43-29)11-7-5-8-12-35)28-30(44-36(22)13-9-6-10-14-36)38-26(50-28)18-24-32(42)40(4-2)34(46)48-24/h3-6,11-14,19-26H,1-2,7-10,15-18H2;13-20H,3-12H2;23-32H,1-22H2;8-11,16-21H,2-7,12-15H2,1H3;15-18H,3-14H2,1-2H3/b;29-19-,30-20-,41-37+,42-38?;;28-20-,29-21-;23-17+,24-18+
InChIKeyPQKDDNOLHSRLMW-KPQHBZIOSA-N
MW4247.08 g/mol
LogP56.34
Rot. Bonds12

About CID 164974404

CID 164974404 (PubChem CID 164974404) has the molecular formula C234H185F7N18O26S14 and a molecular weight of 4247.08 g/mol.

Molecular Properties

Compound NameCID 164974404
PubChem CID164974404
Molecular FormulaC234H185F7N18O26S14
Molecular Weight4247.08 g/mol
Exact Mass4242.97
IUPAC Name—
SMILESCCN1C(=O)/C(=C\c2nc3c(s2)-c2cc4c(cc2C2(CCCCC2)O3)-c2sc(/C=C3/SC(=S)N(CC)C3=O)nc2OC42CCCCC2)SC1=S.Cc1ccc2c(c1)C(=O)C(=O)/C2=C\c1nc2c(s1)-c1cc3c(cc1C1(CCCCC1)O2)-c1sc(/C=C2\C(=O)C(=O)c4cc(C(F)(F)F)ccc42)nc1OC31CCCCC1.O=C1C(=Cc2nc3c(s2)-c2cc4c(cc2C2(CCCCC2)O3)-c2sc(C=C3C(=O)c5cc6ccccc6cc5C3=O)nc2OC42CCCCC2)C(=O)c2cc3ccccc3cc21.O=C1C(=Nc2nc3c(s2)-c2cc4c(cc2C2(CCCCC2)O3)-c2sc(N=C3C(=O)C5CC6CCCCC6CC5C3=O)nc2OC42CCCCC2)C(=O)C2CC3CCCCC3CC12.[C-]#[N+]C(C#N)=C1/C(=C/c2nc3c(s2)-c2cc4c(cc2C2(CCCCC2)O3)-c2sc(/C=C3\C(=O)c5cc(F)c(F)cc5\C3=C(\C#N)[N+]#[C-])nc2OC42CCCCC2)C(=O)c2cc(F)c(F)cc21
InChIInChI=1S/C52H36N2O6S2.C50H28F4N6O4S2.C50H54N4O6S2.C46H33F3N2O6S2.C36H34N4O4S6/c55-43-31-19-27-11-3-4-12-28(27)20-32(31)44(56)37(43)25-41-53-49-47(61-41)35-24-40-36(23-39(35)51(59-49)15-7-1-8-16-51)48-50(60-52(40)17-9-2-10-18-52)54-42(62-48)26-38-45(57)33-21-29-13-5-6-14-30(29)22-34(33)46(38)58;1-57-37(21-55)41-23-15-33(51)35(53)17-25(23)43(61)29(41)19-39-59-47-45(65-39)27-13-32-28(14-31(27)49(63-47)9-5-3-6-10-49)46-48(64-50(32)11-7-4-8-12-50)60-40(66-46)20-30-42(38(22-56)58-2)24-16-34(52)36(54)18-26(24)44(30)62;55-39-29-19-25-11-3-4-12-26(25)20-30(29)40(56)37(39)51-47-53-45-43(61-47)33-24-36-34(23-35(33)49(59-45)15-7-1-8-16-49)44-46(60-50(36)17-9-2-10-18-50)54-48(62-44)52-38-41(57)31-21-27-13-5-6-14-28(27)22-32(31)42(38)58;1-22-8-10-24-26(16-22)36(52)38(54)28(24)20-34-50-42-40(58-34)30-18-33-31(19-32(30)44(56-42)12-4-2-5-13-44)41-43(57-45(33)14-6-3-7-15-45)51-35(59-41)21-29-25-11-9-23(46(47,48)49)17-27(25)37(53)39(29)55;1-3-39-31(41)23(47-33(39)45)17-25-37-29-27(49-25)19-15-22-20(16-21(19)35(43-29)11-7-5-8-12-35)28-30(44-36(22)13-9-6-10-14-36)38-26(50-28)18-24-32(42)40(4-2)34(46)48-24/h3-6,11-14,19-26H,1-2,7-10,15-18H2;13-20H,3-12H2;23-32H,1-22H2;8-11,16-21H,2-7,12-15H2,1H3;15-18H,3-14H2,1-2H3/b;29-19-,30-20-,41-37+,42-38?;;28-20-,29-21-;23-17+,24-18+
InChIKeyPQKDDNOLHSRLMW-KPQHBZIOSA-N
XLogP56.34
TPSA581.82 Ų
H-Bond Donors
H-Bond Acceptors54
Rotatable Bonds12
Heavy Atoms299
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5004247.08
LogP ≤ 556.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1054

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Frequently Asked Questions

What is the IUPAC name of CID 164974404?
The IUPAC name of CID 164974404 (CID 164974404) is not available.
What is the SMILES notation for CID 164974404?
The canonical SMILES for CID 164974404 is CCN1C(=O)/C(=C\c2nc3c(s2)-c2cc4c(cc2C2(CCCCC2)O3)-c2sc(/C=C3/SC(=S)N(CC)C3=O)nc2OC42CCCCC2)SC1=S.Cc1ccc2c(c1)C(=O)C(=O)/C2=C\c1nc2c(s1)-c1cc3c(cc1C1(CCCCC1)O2)-c1sc(/C=C2\C(=O)C(=O)c4cc(C(F)(F)F)ccc42)nc1OC31CCCCC1.O=C1C(=Cc2nc3c(s2)-c2cc4c(cc2C2(CCCCC2)O3)-c2sc(C=C3C(=O)c5cc6ccccc6cc5C3=O)nc2OC42CCCCC2)C(=O)c2cc3ccccc3cc21.O=C1C(=Nc2nc3c(s2)-c2cc4c(cc2C2(CCCCC2)O3)-c2sc(N=C3C(=O)C5CC6CCCCC6CC5C3=O)nc2OC42CCCCC2)C(=O)C2CC3CCCCC3CC12.[C-]#[N+]C(C#N)=C1/C(=C/c2nc3c(s2)-c2cc4c(cc2C2(CCCCC2)O3)-c2sc(/C=C3\C(=O)c5cc(F)c(F)cc5\C3=C(\C#N)[N+]#[C-])nc2OC42CCCCC2)C(=O)c2cc(F)c(F)cc21.
What is the InChIKey of CID 164974404?
The InChIKey is PQKDDNOLHSRLMW-KPQHBZIOSA-N. The full InChI is InChI=1S/C52H36N2O6S2.C50H28F4N6O4S2.C50H54N4O6S2.C46H33F3N2O6S2.C36H34N4O4S6/c55-43-31-19-27-11-3-4-12-28(27)20-32(31)44(56)37(43)25-41-53-49-47(61-41)35-24-40-36(23-39(35)51(59-49)15-7-1-8-16-51)48-50(60-52(40)17-9-2-10-18-52)54-42(62-48)26-38-45(57)33-21-29-13-5-6-14-30(29)22-34(33)46(38)58;1-57-37(21-55)41-23-15-33(51)35(53)17-25(23)43(61)29(41)19-39-59-47-45(65-39)27-13-32-28(14-31(27)49(63-47)9-5-3-6-10-49)46-48(64-50(32)11-7-4-8-12-50)60-40(66-46)20-30-42(38(22-56)58-2)24-16-34(52)36(54)18-26(24)44(30)62;55-39-29-19-25-11-3-4-12-26(25)20-30(29)40(56)37(39)51-47-53-45-43(61-47)33-24-36-34(23-35(33)49(59-45)15-7-1-8-16-49)44-46(60-50(36)17-9-2-10-18-50)54-48(62-44)52-38-41(57)31-21-27-13-5-6-14-28(27)22-32(31)42(38)58;1-22-8-10-24-26(16-22)36(52)38(54)28(24)20-34-50-42-40(58-34)30-18-33-31(19-32(30)44(56-42)12-4-2-5-13-44)41-43(57-45(33)14-6-3-7-15-45)51-35(59-41)21-29-25-11-9-23(46(47,48)49)17-27(25)37(53)39(29)55;1-3-39-31(41)23(47-33(39)45)17-25-37-29-27(49-25)19-15-22-20(16-21(19)35(43-29)11-7-5-8-12-35)28-30(44-36(22)13-9-6-10-14-36)38-26(50-28)18-24-32(42)40(4-2)34(46)48-24/h3-6,11-14,19-26H,1-2,7-10,15-18H2;13-20H,3-12H2;23-32H,1-22H2;8-11,16-21H,2-7,12-15H2,1H3;15-18H,3-14H2,1-2H3/b;29-19-,30-20-,41-37+,42-38?;;28-20-,29-21-;23-17+,24-18+.
What are the key properties of CID 164974404?
CID 164974404 has a molecular weight of 4247.08 g/mol, XLogP of 56.34, 12 rotatable bonds, 0 hydrogen bond donors, and 54 hydrogen bond acceptors.
Where does this data come from?
All data for CID 164974404 is sourced from PubChem (CID 164974404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).