CID 164957743

C204H181F3N12O22S8 — CID 164957743

IUPAC—
SMILESCC.CC(F)(F)F.CC1(C)OC2=CC3C=C4C(=CC3C=C2c2sc(N=C3C(=O)C5CC6CCCCC6CC5C3=O)cc21)OC(C)(C)c1cc(N=C2C(=O)C3CC5CCCCC5CC3C2=O)sc14.O=C1C(=Cc2nc3c(s2)C2=CC4C=C5OC6(CCCCC6)c6nc(C=C7C(=O)c8ccccc8C7=O)sc6C5=CC4C=C2OC32CCCCC2)C(=O)c2ccccc21.O=C1C(=Nc2nc3c(s2)C2=CC4C=C5OC6(CCCCC6)c6nc(N=C7C(=O)C8CCCCC8C7=O)sc6C5=CC4C=C2OC32CCCCC2)C(=O)C2CCCCC12.[C-]#[N+]C(C#N)=C1/C(=C/c2cc3c(s2)C2=CC4C=C5OC6(CCCCC6)c6cc(/C=C7\C(=O)c8ccccc8\C7=C(\C#N)[N+]#[C-])sc6C5=CC4C=C2OC32CCCCC2)C(=O)c2ccccc21
InChIInChI=1S/C56H38N4O4S2.C50H52N2O6S2.C48H36N2O6S2.C46H46N4O6S2.C2H3F3.C2H6/c1-59-45(29-57)49-35-13-5-7-15-37(35)51(61)41(49)25-33-27-43-53(65-33)39-21-31-24-48-40(22-32(31)23-47(39)63-55(43)17-9-3-10-18-55)54-44(56(64-48)19-11-4-12-20-56)28-34(66-54)26-42-50(46(30-58)60-2)36-14-6-8-16-38(36)52(42)62;1-49(2)35-21-39(51-41-43(53)29-13-23-9-5-6-10-24(23)14-30(29)44(41)54)59-47(35)33-17-28-20-38-34(18-27(28)19-37(33)57-49)48-36(50(3,4)58-38)22-40(60-48)52-42-45(55)31-15-25-11-7-8-12-26(25)16-32(31)46(42)56;51-39-27-11-3-4-12-28(27)40(52)33(39)23-37-49-45-43(57-37)31-19-26-22-36-32(20-25(26)21-35(31)55-47(45)15-7-1-8-16-47)44-46(48(56-36)17-9-2-10-18-48)50-38(58-44)24-34-41(53)29-13-5-6-14-30(29)42(34)54;51-35-25-11-3-4-12-26(25)36(52)33(35)47-43-49-41-39(57-43)29-19-24-22-32-30(20-23(24)21-31(29)55-45(41)15-7-1-8-16-45)40-42(46(56-32)17-9-2-10-18-46)50-44(58-40)48-34-37(53)27-13-5-6-14-28(27)38(34)54;1-2(3,4)5;1-2/h5-8,13-16,21-28,31-32H,3-4,9-12,17-20H2;17-32H,5-16H2,1-4H3;3-6,11-14,19-26H,1-2,7-10,15-18H2;19-28H,1-18H2;1H3;1-2H3/b41-25-,42-26-,49-45+,50-46?;;;;;
InChIKeyWIDIYKRUFISPNA-XBJAFIECSA-N
MW3466.28 g/mol
LogP47.03
Rot. Bonds8

About CID 164957743

CID 164957743 (PubChem CID 164957743) has the molecular formula C204H181F3N12O22S8 and a molecular weight of 3466.28 g/mol.

Molecular Properties

Compound NameCID 164957743
PubChem CID164957743
Molecular FormulaC204H181F3N12O22S8
Molecular Weight3466.28 g/mol
Exact Mass3463.11
IUPAC Name—
SMILESCC.CC(F)(F)F.CC1(C)OC2=CC3C=C4C(=CC3C=C2c2sc(N=C3C(=O)C5CC6CCCCC6CC5C3=O)cc21)OC(C)(C)c1cc(N=C2C(=O)C3CC5CCCCC5CC3C2=O)sc14.O=C1C(=Cc2nc3c(s2)C2=CC4C=C5OC6(CCCCC6)c6nc(C=C7C(=O)c8ccccc8C7=O)sc6C5=CC4C=C2OC32CCCCC2)C(=O)c2ccccc21.O=C1C(=Nc2nc3c(s2)C2=CC4C=C5OC6(CCCCC6)c6nc(N=C7C(=O)C8CCCCC8C7=O)sc6C5=CC4C=C2OC32CCCCC2)C(=O)C2CCCCC12.[C-]#[N+]C(C#N)=C1/C(=C/c2cc3c(s2)C2=CC4C=C5OC6(CCCCC6)c6cc(/C=C7\C(=O)c8ccccc8\C7=C(\C#N)[N+]#[C-])sc6C5=CC4C=C2OC32CCCCC2)C(=O)c2ccccc21
InChIInChI=1S/C56H38N4O4S2.C50H52N2O6S2.C48H36N2O6S2.C46H46N4O6S2.C2H3F3.C2H6/c1-59-45(29-57)49-35-13-5-7-15-37(35)51(61)41(49)25-33-27-43-53(65-33)39-21-31-24-48-40(22-32(31)23-47(39)63-55(43)17-9-3-10-18-55)54-44(56(64-48)19-11-4-12-20-56)28-34(66-54)26-42-50(46(30-58)60-2)36-14-6-8-16-38(36)52(42)62;1-49(2)35-21-39(51-41-43(53)29-13-23-9-5-6-10-24(23)14-30(29)44(41)54)59-47(35)33-17-28-20-38-34(18-27(28)19-37(33)57-49)48-36(50(3,4)58-38)22-40(60-48)52-42-45(55)31-15-25-11-7-8-12-26(25)16-32(31)46(42)56;51-39-27-11-3-4-12-28(27)40(52)33(39)23-37-49-45-43(57-37)31-19-26-22-36-32(20-25(26)21-35(31)55-47(45)15-7-1-8-16-47)44-46(48(56-36)17-9-2-10-18-48)50-38(58-44)24-34-41(53)29-13-5-6-14-30(29)42(34)54;51-35-25-11-3-4-12-26(25)36(52)33(35)47-43-49-41-39(57-43)29-19-24-22-32-30(20-23(24)21-31(29)55-45(41)15-7-1-8-16-45)40-42(46(56-32)17-9-2-10-18-46)50-44(58-40)48-34-37(53)27-13-5-6-14-28(27)38(34)54;1-2(3,4)5;1-2/h5-8,13-16,21-28,31-32H,3-4,9-12,17-20H2;17-32H,5-16H2,1-4H3;3-6,11-14,19-26H,1-2,7-10,15-18H2;19-28H,1-18H2;1H3;1-2H3/b41-25-,42-26-,49-45+,50-46?;;;;;
InChIKeyWIDIYKRUFISPNA-XBJAFIECSA-N
XLogP47.03
TPSA470.12 Ų
H-Bond Donors
H-Bond Acceptors40
Rotatable Bonds8
Heavy Atoms249
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5003466.28
LogP ≤ 547.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1040

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'ene_five_one_A(55)', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of CID 164957743?
The IUPAC name of CID 164957743 (CID 164957743) is not available.
What is the SMILES notation for CID 164957743?
The canonical SMILES for CID 164957743 is CC.CC(F)(F)F.CC1(C)OC2=CC3C=C4C(=CC3C=C2c2sc(N=C3C(=O)C5CC6CCCCC6CC5C3=O)cc21)OC(C)(C)c1cc(N=C2C(=O)C3CC5CCCCC5CC3C2=O)sc14.O=C1C(=Cc2nc3c(s2)C2=CC4C=C5OC6(CCCCC6)c6nc(C=C7C(=O)c8ccccc8C7=O)sc6C5=CC4C=C2OC32CCCCC2)C(=O)c2ccccc21.O=C1C(=Nc2nc3c(s2)C2=CC4C=C5OC6(CCCCC6)c6nc(N=C7C(=O)C8CCCCC8C7=O)sc6C5=CC4C=C2OC32CCCCC2)C(=O)C2CCCCC12.[C-]#[N+]C(C#N)=C1/C(=C/c2cc3c(s2)C2=CC4C=C5OC6(CCCCC6)c6cc(/C=C7\C(=O)c8ccccc8\C7=C(\C#N)[N+]#[C-])sc6C5=CC4C=C2OC32CCCCC2)C(=O)c2ccccc21.
What is the InChIKey of CID 164957743?
The InChIKey is WIDIYKRUFISPNA-XBJAFIECSA-N. The full InChI is InChI=1S/C56H38N4O4S2.C50H52N2O6S2.C48H36N2O6S2.C46H46N4O6S2.C2H3F3.C2H6/c1-59-45(29-57)49-35-13-5-7-15-37(35)51(61)41(49)25-33-27-43-53(65-33)39-21-31-24-48-40(22-32(31)23-47(39)63-55(43)17-9-3-10-18-55)54-44(56(64-48)19-11-4-12-20-56)28-34(66-54)26-42-50(46(30-58)60-2)36-14-6-8-16-38(36)52(42)62;1-49(2)35-21-39(51-41-43(53)29-13-23-9-5-6-10-24(23)14-30(29)44(41)54)59-47(35)33-17-28-20-38-34(18-27(28)19-37(33)57-49)48-36(50(3,4)58-38)22-40(60-48)52-42-45(55)31-15-25-11-7-8-12-26(25)16-32(31)46(42)56;51-39-27-11-3-4-12-28(27)40(52)33(39)23-37-49-45-43(57-37)31-19-26-22-36-32(20-25(26)21-35(31)55-47(45)15-7-1-8-16-47)44-46(48(56-36)17-9-2-10-18-48)50-38(58-44)24-34-41(53)29-13-5-6-14-30(29)42(34)54;51-35-25-11-3-4-12-26(25)36(52)33(35)47-43-49-41-39(57-43)29-19-24-22-32-30(20-23(24)21-31(29)55-45(41)15-7-1-8-16-45)40-42(46(56-32)17-9-2-10-18-46)50-44(58-40)48-34-37(53)27-13-5-6-14-28(27)38(34)54;1-2(3,4)5;1-2/h5-8,13-16,21-28,31-32H,3-4,9-12,17-20H2;17-32H,5-16H2,1-4H3;3-6,11-14,19-26H,1-2,7-10,15-18H2;19-28H,1-18H2;1H3;1-2H3/b41-25-,42-26-,49-45+,50-46?;;;;;.
What are the key properties of CID 164957743?
CID 164957743 has a molecular weight of 3466.28 g/mol, XLogP of 47.03, 8 rotatable bonds, 0 hydrogen bond donors, and 40 hydrogen bond acceptors.
Where does this data come from?
All data for CID 164957743 is sourced from PubChem (CID 164957743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).