CID 164960048

C286H224F9N7O28S10 — CID 164960048

IUPAC—
SMILESCC.CC.CC(F)(F)F.CC(F)(F)F.CC1=C(C#N)C(=O)N(C)C(=O)/C1=C\c1cc2c(s1)C1=CC3C=C4C(=CC3C=C1C1(CCCCC1)O2)c1sc(/C=C2/C(=O)N(C)C(=O)C(C#N)=C2C)cc1OC41CCCCC1.O=C1C(=Cc2cc3c(s2)C2=CC4C=C5C(=CC4C=C2C2(CCCCC2)O3)c2sc(C=C3C(=O)c4cc6cc7ccccc7cc6cc4C3=O)cc2OC52CCCCC2)C(=O)c2cc3cc4ccccc4cc3cc21.O=C1C(=Cc2cc3c(s2)C2=CC4C=C5C(=CC4C=C2C2(CCCCC2)O3)c2sc(C=C3C(=O)c4cc6ccccc6cc4C3=O)cc2OC52CCCCC2)C(=O)c2cc3ccccc3cc21.O=C1C(=Cc2cc3c(s2)C2=CC4C=C5C(=CC4C=C2C2(CCCCC2)O3)c2sc(C=C3C(=O)c4ccccc4C3=O)cc2OC52CCCCC2)C(=O)c2ccccc21.[C-]#[N+]C(C#N)=C1/C(=C/c2cc3c(s2)C2=CC4C=C5C(=CC4C=C2C2(CCCCC2)O3)c2sc(/C=C3\C(=O)c4ccccc4\C3=C(\C#N)C(F)(F)F)cc2OC52CCCCC2)C(=O)c2ccccc21
InChIInChI=1S/C66H46O6S2.C58H42O6S2.C56H38F3N3O4S2.C50H38O6S2.C48H42N4O6S2.2C2H3F3.2C2H6/c67-59-47-23-39-19-35-11-3-4-12-36(35)20-40(39)24-48(47)60(68)53(59)31-45-33-57-63(73-45)51-27-44-30-56-52(28-43(44)29-55(51)65(71-57)15-7-1-8-16-65)64-58(72-66(56)17-9-2-10-18-66)34-46(74-64)32-54-61(69)49-25-41-21-37-13-5-6-14-38(37)22-42(41)26-50(49)62(54)70;59-51-39-19-31-11-3-4-12-32(31)20-40(39)52(60)45(51)27-37-29-49-55(65-37)43-23-36-26-48-44(24-35(36)25-47(43)57(63-49)15-7-1-8-16-57)56-50(64-58(48)17-9-2-10-18-58)30-38(66-56)28-46-53(61)41-21-33-13-5-6-14-34(33)22-42(41)54(46)62;1-62-45(29-61)49-35-13-5-7-15-37(35)51(64)41(49)25-33-27-47-53(68-33)39-21-31-22-42-38(20-30(31)23-43(39)55(66-47)18-10-3-11-19-55)52-46(65-54(42)16-8-2-9-17-54)26-32(67-52)24-40-48(44(28-60)56(57,58)59)34-12-4-6-14-36(34)50(40)63;51-43-31-11-3-4-12-32(31)44(52)37(43)23-29-25-41-47(57-29)35-19-28-22-40-36(20-27(28)21-39(35)49(55-41)15-7-1-8-16-49)48-42(56-50(40)17-9-2-10-18-50)26-30(58-48)24-38-45(53)33-13-5-6-14-34(33)46(38)54;1-25-31(43(53)51(3)45(55)35(25)23-49)19-29-21-39-41(59-29)33-15-27-18-38-34(16-28(27)17-37(33)47(57-39)11-7-5-8-12-47)42-40(58-48(38)13-9-6-10-14-48)22-30(60-42)20-32-26(2)36(24-50)46(56)52(4)44(32)54;2*1-2(3,4)5;2*1-2/h3-6,11-14,19-34,43-44H,1-2,7-10,15-18H2;3-6,11-14,19-30,35-36H,1-2,7-10,15-18H2;4-7,12-15,20-27,30-31H,2-3,8-11,16-19H2;3-6,11-14,19-28H,1-2,7-10,15-18H2;15-22,27-28H,5-14H2,1-4H3;2*1H3;2*1-2H3/b;;40-24-,41-25-,48-44+,49-45?;;31-19-,32-20+;;;;
InChIKeyBSGIONNRTGBVHA-NFMGYPFGSA-N
MW4698.61 g/mol
LogP69.78
Rot. Bonds10

About CID 164960048

CID 164960048 (PubChem CID 164960048) has the molecular formula C286H224F9N7O28S10 and a molecular weight of 4698.61 g/mol.

Molecular Properties

Compound NameCID 164960048
PubChem CID164960048
Molecular FormulaC286H224F9N7O28S10
Molecular Weight4698.61 g/mol
Exact Mass4694.34
IUPAC Name—
SMILESCC.CC.CC(F)(F)F.CC(F)(F)F.CC1=C(C#N)C(=O)N(C)C(=O)/C1=C\c1cc2c(s1)C1=CC3C=C4C(=CC3C=C1C1(CCCCC1)O2)c1sc(/C=C2/C(=O)N(C)C(=O)C(C#N)=C2C)cc1OC41CCCCC1.O=C1C(=Cc2cc3c(s2)C2=CC4C=C5C(=CC4C=C2C2(CCCCC2)O3)c2sc(C=C3C(=O)c4cc6cc7ccccc7cc6cc4C3=O)cc2OC52CCCCC2)C(=O)c2cc3cc4ccccc4cc3cc21.O=C1C(=Cc2cc3c(s2)C2=CC4C=C5C(=CC4C=C2C2(CCCCC2)O3)c2sc(C=C3C(=O)c4cc6ccccc6cc4C3=O)cc2OC52CCCCC2)C(=O)c2cc3ccccc3cc21.O=C1C(=Cc2cc3c(s2)C2=CC4C=C5C(=CC4C=C2C2(CCCCC2)O3)c2sc(C=C3C(=O)c4ccccc4C3=O)cc2OC52CCCCC2)C(=O)c2ccccc21.[C-]#[N+]C(C#N)=C1/C(=C/c2cc3c(s2)C2=CC4C=C5C(=CC4C=C2C2(CCCCC2)O3)c2sc(/C=C3\C(=O)c4ccccc4\C3=C(\C#N)C(F)(F)F)cc2OC52CCCCC2)C(=O)c2ccccc21
InChIInChI=1S/C66H46O6S2.C58H42O6S2.C56H38F3N3O4S2.C50H38O6S2.C48H42N4O6S2.2C2H3F3.2C2H6/c67-59-47-23-39-19-35-11-3-4-12-36(35)20-40(39)24-48(47)60(68)53(59)31-45-33-57-63(73-45)51-27-44-30-56-52(28-43(44)29-55(51)65(71-57)15-7-1-8-16-65)64-58(72-66(56)17-9-2-10-18-66)34-46(74-64)32-54-61(69)49-25-41-21-37-13-5-6-14-38(37)22-42(41)26-50(49)62(54)70;59-51-39-19-31-11-3-4-12-32(31)20-40(39)52(60)45(51)27-37-29-49-55(65-37)43-23-36-26-48-44(24-35(36)25-47(43)57(63-49)15-7-1-8-16-57)56-50(64-58(48)17-9-2-10-18-58)30-38(66-56)28-46-53(61)41-21-33-13-5-6-14-34(33)22-42(41)54(46)62;1-62-45(29-61)49-35-13-5-7-15-37(35)51(64)41(49)25-33-27-47-53(68-33)39-21-31-22-42-38(20-30(31)23-43(39)55(66-47)18-10-3-11-19-55)52-46(65-54(42)16-8-2-9-17-54)26-32(67-52)24-40-48(44(28-60)56(57,58)59)34-12-4-6-14-36(34)50(40)63;51-43-31-11-3-4-12-32(31)44(52)37(43)23-29-25-41-47(57-29)35-19-28-22-40-36(20-27(28)21-39(35)49(55-41)15-7-1-8-16-49)48-42(56-50(40)17-9-2-10-18-50)26-30(58-48)24-38-45(53)33-13-5-6-14-34(33)46(38)54;1-25-31(43(53)51(3)45(55)35(25)23-49)19-29-21-39-41(59-29)33-15-27-18-38-34(16-28(27)17-37(33)47(57-39)11-7-5-8-12-47)42-40(58-48(38)13-9-6-10-14-48)22-30(60-42)20-32-26(2)36(24-50)46(56)52(4)44(32)54;2*1-2(3,4)5;2*1-2/h3-6,11-14,19-34,43-44H,1-2,7-10,15-18H2;3-6,11-14,19-30,35-36H,1-2,7-10,15-18H2;4-7,12-15,20-27,30-31H,2-3,8-11,16-19H2;3-6,11-14,19-28H,1-2,7-10,15-18H2;15-22,27-28H,5-14H2,1-4H3;2*1H3;2*1-2H3/b;;40-24-,41-25-,48-44+,49-45?;;31-19-,32-20+;;;;
InChIKeyBSGIONNRTGBVHA-NFMGYPFGSA-N
XLogP69.78
TPSA505.56 Ų
H-Bond Donors
H-Bond Acceptors42
Rotatable Bonds10
Heavy Atoms340
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5004698.61
LogP ≤ 569.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1042

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Frequently Asked Questions

What is the IUPAC name of CID 164960048?
The IUPAC name of CID 164960048 (CID 164960048) is not available.
What is the SMILES notation for CID 164960048?
The canonical SMILES for CID 164960048 is CC.CC.CC(F)(F)F.CC(F)(F)F.CC1=C(C#N)C(=O)N(C)C(=O)/C1=C\c1cc2c(s1)C1=CC3C=C4C(=CC3C=C1C1(CCCCC1)O2)c1sc(/C=C2/C(=O)N(C)C(=O)C(C#N)=C2C)cc1OC41CCCCC1.O=C1C(=Cc2cc3c(s2)C2=CC4C=C5C(=CC4C=C2C2(CCCCC2)O3)c2sc(C=C3C(=O)c4cc6cc7ccccc7cc6cc4C3=O)cc2OC52CCCCC2)C(=O)c2cc3cc4ccccc4cc3cc21.O=C1C(=Cc2cc3c(s2)C2=CC4C=C5C(=CC4C=C2C2(CCCCC2)O3)c2sc(C=C3C(=O)c4cc6ccccc6cc4C3=O)cc2OC52CCCCC2)C(=O)c2cc3ccccc3cc21.O=C1C(=Cc2cc3c(s2)C2=CC4C=C5C(=CC4C=C2C2(CCCCC2)O3)c2sc(C=C3C(=O)c4ccccc4C3=O)cc2OC52CCCCC2)C(=O)c2ccccc21.[C-]#[N+]C(C#N)=C1/C(=C/c2cc3c(s2)C2=CC4C=C5C(=CC4C=C2C2(CCCCC2)O3)c2sc(/C=C3\C(=O)c4ccccc4\C3=C(\C#N)C(F)(F)F)cc2OC52CCCCC2)C(=O)c2ccccc21.
What is the InChIKey of CID 164960048?
The InChIKey is BSGIONNRTGBVHA-NFMGYPFGSA-N. The full InChI is InChI=1S/C66H46O6S2.C58H42O6S2.C56H38F3N3O4S2.C50H38O6S2.C48H42N4O6S2.2C2H3F3.2C2H6/c67-59-47-23-39-19-35-11-3-4-12-36(35)20-40(39)24-48(47)60(68)53(59)31-45-33-57-63(73-45)51-27-44-30-56-52(28-43(44)29-55(51)65(71-57)15-7-1-8-16-65)64-58(72-66(56)17-9-2-10-18-66)34-46(74-64)32-54-61(69)49-25-41-21-37-13-5-6-14-38(37)22-42(41)26-50(49)62(54)70;59-51-39-19-31-11-3-4-12-32(31)20-40(39)52(60)45(51)27-37-29-49-55(65-37)43-23-36-26-48-44(24-35(36)25-47(43)57(63-49)15-7-1-8-16-57)56-50(64-58(48)17-9-2-10-18-58)30-38(66-56)28-46-53(61)41-21-33-13-5-6-14-34(33)22-42(41)54(46)62;1-62-45(29-61)49-35-13-5-7-15-37(35)51(64)41(49)25-33-27-47-53(68-33)39-21-31-22-42-38(20-30(31)23-43(39)55(66-47)18-10-3-11-19-55)52-46(65-54(42)16-8-2-9-17-54)26-32(67-52)24-40-48(44(28-60)56(57,58)59)34-12-4-6-14-36(34)50(40)63;51-43-31-11-3-4-12-32(31)44(52)37(43)23-29-25-41-47(57-29)35-19-28-22-40-36(20-27(28)21-39(35)49(55-41)15-7-1-8-16-49)48-42(56-50(40)17-9-2-10-18-50)26-30(58-48)24-38-45(53)33-13-5-6-14-34(33)46(38)54;1-25-31(43(53)51(3)45(55)35(25)23-49)19-29-21-39-41(59-29)33-15-27-18-38-34(16-28(27)17-37(33)47(57-39)11-7-5-8-12-47)42-40(58-48(38)13-9-6-10-14-48)22-30(60-42)20-32-26(2)36(24-50)46(56)52(4)44(32)54;2*1-2(3,4)5;2*1-2/h3-6,11-14,19-34,43-44H,1-2,7-10,15-18H2;3-6,11-14,19-30,35-36H,1-2,7-10,15-18H2;4-7,12-15,20-27,30-31H,2-3,8-11,16-19H2;3-6,11-14,19-28H,1-2,7-10,15-18H2;15-22,27-28H,5-14H2,1-4H3;2*1H3;2*1-2H3/b;;40-24-,41-25-,48-44+,49-45?;;31-19-,32-20+;;;;.
What are the key properties of CID 164960048?
CID 164960048 has a molecular weight of 4698.61 g/mol, XLogP of 69.78, 10 rotatable bonds, 0 hydrogen bond donors, and 42 hydrogen bond acceptors.
Where does this data come from?
All data for CID 164960048 is sourced from PubChem (CID 164960048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).