CID 165074521

C353H245F10N15O22S14 — CID 165074521

IUPAC—
SMILESCC.CC.CC(F)(F)F.CC(F)(F)F.CC1(C)C2=CC3C=C4C(=CC3C=C2c2sc(C=C3C(=O)c5cc(C#N)c(C#N)cc5C3=O)cc21)C(C)(C)c1cc(/C=C2\C(=O)c3cc(C#N)c(C#N)nc3C2=O)sc14.CC1(C)C2=CC3C=C4C(=CC3C=C2c2sc(C=C3C(=O)c5cc6cc(F)c(F)cc6cc5C3=O)cc21)C(C)(C)c1cc(C=C2C(=O)c3cc5cc(F)c(F)cc5cc3C2=O)sc14.CC1(C)C2=CC3C=C4C(=CC3C=C2c2sc(C=C3C(=O)c5cc6cc7ccccc7cc6cc5C3=O)cc21)C(C)(C)c1cc(C=C2C(=O)c3cc5cc6ccccc6cc5cc3C2=O)sc14.CC1(C)C2=CC3C=C4C(=CC3C=C2c2sc(C=C3C(=O)c5ccccc5C3=O)cc21)C(C)(C)c1cc(C=C2C(=O)c3ccccc3C2=O)sc14.O=C1C(=Cc2cc3c(s2)C2=CC4C=C5C(=CC4C=C2C32CCCCC2)c2sc(C=C3C(=O)c4ccccc4C3=O)cc2C52CCCCC2)C(=O)c2ccccc21.[C-]#[N+]C(C#N)=C1/C(=C/c2cc3c(s2)C2=CC4C=C5C(=CC4C=C2C32CCCCC2)c2sc(/C=C3\C(=O)c4ccccc4C3=C(C#N)C#N)cc2C52CCCCC2)C(=O)c2ccccc21.[C-]#[N+]C(C#N)=Nc1cc2c(s1)C1=CC3C=C4C(=CC3C=C1C21CCCCC1)c1sc(N=C(C#N)C#N)cc1C41CCCCC1
InChIInChI=1S/C60H38O4S2.C56H38N4O2S2.C52H30F4O4S2.C50H38O4S2.C47H25N5O4S2.C44H30O4S2.C36H28N6S2.2C2H3F3.2C2H6/c1-59(2)49-23-37-22-46-50(60(3,4)52-28-40(66-58(46)52)26-48-55(63)43-19-35-15-31-11-7-8-12-32(31)16-36(35)20-44(43)56(48)64)24-38(37)21-45(49)57-51(59)27-39(65-57)25-47-53(61)41-17-33-13-29-9-5-6-10-30(29)14-34(33)18-42(41)54(47)62;1-60-48(30-59)50-37-13-5-7-15-39(37)52(62)43(50)25-35-27-47-54(64-35)41-21-32-22-44-40(20-31(32)23-45(41)56(47)18-10-3-11-19-56)53-46(55(44)16-8-2-9-17-55)26-34(63-53)24-42-49(33(28-57)29-58)36-12-4-6-14-38(36)51(42)61;1-51(2)37-11-21-10-34-38(52(3,4)40-20-28(62-50(34)40)18-36-47(59)31-7-25-15-43(55)44(56)16-26(25)8-32(31)48(36)60)12-22(21)9-33(37)49-39(51)19-27(61-49)17-35-45(57)29-5-23-13-41(53)42(54)14-24(23)6-30(29)46(35)58;51-43-31-11-3-4-12-32(31)44(52)37(43)23-29-25-41-47(55-29)35-19-28-22-40-36(20-27(28)21-39(35)49(41)15-7-1-8-16-49)48-42(50(40)17-9-2-10-18-50)26-30(56-48)24-38-45(53)33-13-5-6-14-34(33)46(38)54;1-46(2)34-10-21-6-30-35(47(3,4)37-15-26(58-45(30)37)13-33-42(55)31-9-24(18-50)38(19-51)52-39(31)43(33)56)11-20(21)5-29(34)44-36(46)14-25(57-44)12-32-40(53)27-7-22(16-48)23(17-49)8-28(27)41(32)54;1-43(2)33-15-21-14-30-34(44(3,4)36-20-24(50-42(30)36)18-32-39(47)27-11-7-8-12-28(27)40(32)48)16-22(21)13-29(33)41-35(43)19-23(49-41)17-31-37(45)25-9-5-6-10-26(25)38(31)46;1-40-30(20-39)42-32-17-29-34(44-32)25-13-22-14-26-24(12-21(22)15-27(25)36(29)10-6-3-7-11-36)33-28(35(26)8-4-2-5-9-35)16-31(43-33)41-23(18-37)19-38;2*1-2(3,4)5;2*1-2/h5-28,37-38H,1-4H3;4-7,12-15,20-27,31-32H,2-3,8-11,16-19H2;5-22H,1-4H3;3-6,11-14,19-28H,1-2,7-10,15-18H2;5-15,20-21H,1-4H3;5-22H,1-4H3;12-17,21-22H,2-11H2;2*1H3;2*1-2H3/b;42-24-,43-25-,50-48?;;;33-13+;;;;;;
InChIKeyUBVPWPWXMGFHBY-JCMKZQMGSA-N
MW5687.84 g/mol
LogP85.63
Rot. Bonds14

About CID 165074521

CID 165074521 (PubChem CID 165074521) has the molecular formula C353H245F10N15O22S14 and a molecular weight of 5687.84 g/mol.

Molecular Properties

Compound NameCID 165074521
PubChem CID165074521
Molecular FormulaC353H245F10N15O22S14
Molecular Weight5687.84 g/mol
Exact Mass5682.44
IUPAC Name—
SMILESCC.CC.CC(F)(F)F.CC(F)(F)F.CC1(C)C2=CC3C=C4C(=CC3C=C2c2sc(C=C3C(=O)c5cc(C#N)c(C#N)cc5C3=O)cc21)C(C)(C)c1cc(/C=C2\C(=O)c3cc(C#N)c(C#N)nc3C2=O)sc14.CC1(C)C2=CC3C=C4C(=CC3C=C2c2sc(C=C3C(=O)c5cc6cc(F)c(F)cc6cc5C3=O)cc21)C(C)(C)c1cc(C=C2C(=O)c3cc5cc(F)c(F)cc5cc3C2=O)sc14.CC1(C)C2=CC3C=C4C(=CC3C=C2c2sc(C=C3C(=O)c5cc6cc7ccccc7cc6cc5C3=O)cc21)C(C)(C)c1cc(C=C2C(=O)c3cc5cc6ccccc6cc5cc3C2=O)sc14.CC1(C)C2=CC3C=C4C(=CC3C=C2c2sc(C=C3C(=O)c5ccccc5C3=O)cc21)C(C)(C)c1cc(C=C2C(=O)c3ccccc3C2=O)sc14.O=C1C(=Cc2cc3c(s2)C2=CC4C=C5C(=CC4C=C2C32CCCCC2)c2sc(C=C3C(=O)c4ccccc4C3=O)cc2C52CCCCC2)C(=O)c2ccccc21.[C-]#[N+]C(C#N)=C1/C(=C/c2cc3c(s2)C2=CC4C=C5C(=CC4C=C2C32CCCCC2)c2sc(/C=C3\C(=O)c4ccccc4C3=C(C#N)C#N)cc2C52CCCCC2)C(=O)c2ccccc21.[C-]#[N+]C(C#N)=Nc1cc2c(s1)C1=CC3C=C4C(=CC3C=C1C21CCCCC1)c1sc(N=C(C#N)C#N)cc1C41CCCCC1
InChIInChI=1S/C60H38O4S2.C56H38N4O2S2.C52H30F4O4S2.C50H38O4S2.C47H25N5O4S2.C44H30O4S2.C36H28N6S2.2C2H3F3.2C2H6/c1-59(2)49-23-37-22-46-50(60(3,4)52-28-40(66-58(46)52)26-48-55(63)43-19-35-15-31-11-7-8-12-32(31)16-36(35)20-44(43)56(48)64)24-38(37)21-45(49)57-51(59)27-39(65-57)25-47-53(61)41-17-33-13-29-9-5-6-10-30(29)14-34(33)18-42(41)54(47)62;1-60-48(30-59)50-37-13-5-7-15-39(37)52(62)43(50)25-35-27-47-54(64-35)41-21-32-22-44-40(20-31(32)23-45(41)56(47)18-10-3-11-19-56)53-46(55(44)16-8-2-9-17-55)26-34(63-53)24-42-49(33(28-57)29-58)36-12-4-6-14-38(36)51(42)61;1-51(2)37-11-21-10-34-38(52(3,4)40-20-28(62-50(34)40)18-36-47(59)31-7-25-15-43(55)44(56)16-26(25)8-32(31)48(36)60)12-22(21)9-33(37)49-39(51)19-27(61-49)17-35-45(57)29-5-23-13-41(53)42(54)14-24(23)6-30(29)46(35)58;51-43-31-11-3-4-12-32(31)44(52)37(43)23-29-25-41-47(55-29)35-19-28-22-40-36(20-27(28)21-39(35)49(41)15-7-1-8-16-49)48-42(50(40)17-9-2-10-18-50)26-30(56-48)24-38-45(53)33-13-5-6-14-34(33)46(38)54;1-46(2)34-10-21-6-30-35(47(3,4)37-15-26(58-45(30)37)13-33-42(55)31-9-24(18-50)38(19-51)52-39(31)43(33)56)11-20(21)5-29(34)44-36(46)14-25(57-44)12-32-40(53)27-7-22(16-48)23(17-49)8-28(27)41(32)54;1-43(2)33-15-21-14-30-34(44(3,4)36-20-24(50-42(30)36)18-32-39(47)27-11-7-8-12-28(27)40(32)48)16-22(21)13-29(33)41-35(43)19-23(49-41)17-31-37(45)25-9-5-6-10-26(25)38(31)46;1-40-30(20-39)42-32-17-29-34(44-32)25-13-22-14-26-24(12-21(22)15-27(25)36(29)10-6-3-7-11-36)33-28(35(26)8-4-2-5-9-35)16-31(43-33)41-23(18-37)19-38;2*1-2(3,4)5;2*1-2/h5-28,37-38H,1-4H3;4-7,12-15,20-27,31-32H,2-3,8-11,16-19H2;5-22H,1-4H3;3-6,11-14,19-28H,1-2,7-10,15-18H2;5-15,20-21H,1-4H3;5-22H,1-4H3;12-17,21-22H,2-11H2;2*1H3;2*1-2H3/b;42-24-,43-25-,50-48?;;;33-13+;;;;;;
InChIKeyUBVPWPWXMGFHBY-JCMKZQMGSA-N
XLogP85.63
TPSA659.77 Ų
H-Bond Donors
H-Bond Acceptors49
Rotatable Bonds14
Heavy Atoms414
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5005687.84
LogP ≤ 585.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1049

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Frequently Asked Questions

What is the IUPAC name of CID 165074521?
The IUPAC name of CID 165074521 (CID 165074521) is not available.
What is the SMILES notation for CID 165074521?
The canonical SMILES for CID 165074521 is CC.CC.CC(F)(F)F.CC(F)(F)F.CC1(C)C2=CC3C=C4C(=CC3C=C2c2sc(C=C3C(=O)c5cc(C#N)c(C#N)cc5C3=O)cc21)C(C)(C)c1cc(/C=C2\C(=O)c3cc(C#N)c(C#N)nc3C2=O)sc14.CC1(C)C2=CC3C=C4C(=CC3C=C2c2sc(C=C3C(=O)c5cc6cc(F)c(F)cc6cc5C3=O)cc21)C(C)(C)c1cc(C=C2C(=O)c3cc5cc(F)c(F)cc5cc3C2=O)sc14.CC1(C)C2=CC3C=C4C(=CC3C=C2c2sc(C=C3C(=O)c5cc6cc7ccccc7cc6cc5C3=O)cc21)C(C)(C)c1cc(C=C2C(=O)c3cc5cc6ccccc6cc5cc3C2=O)sc14.CC1(C)C2=CC3C=C4C(=CC3C=C2c2sc(C=C3C(=O)c5ccccc5C3=O)cc21)C(C)(C)c1cc(C=C2C(=O)c3ccccc3C2=O)sc14.O=C1C(=Cc2cc3c(s2)C2=CC4C=C5C(=CC4C=C2C32CCCCC2)c2sc(C=C3C(=O)c4ccccc4C3=O)cc2C52CCCCC2)C(=O)c2ccccc21.[C-]#[N+]C(C#N)=C1/C(=C/c2cc3c(s2)C2=CC4C=C5C(=CC4C=C2C32CCCCC2)c2sc(/C=C3\C(=O)c4ccccc4C3=C(C#N)C#N)cc2C52CCCCC2)C(=O)c2ccccc21.[C-]#[N+]C(C#N)=Nc1cc2c(s1)C1=CC3C=C4C(=CC3C=C1C21CCCCC1)c1sc(N=C(C#N)C#N)cc1C41CCCCC1.
What is the InChIKey of CID 165074521?
The InChIKey is UBVPWPWXMGFHBY-JCMKZQMGSA-N. The full InChI is InChI=1S/C60H38O4S2.C56H38N4O2S2.C52H30F4O4S2.C50H38O4S2.C47H25N5O4S2.C44H30O4S2.C36H28N6S2.2C2H3F3.2C2H6/c1-59(2)49-23-37-22-46-50(60(3,4)52-28-40(66-58(46)52)26-48-55(63)43-19-35-15-31-11-7-8-12-32(31)16-36(35)20-44(43)56(48)64)24-38(37)21-45(49)57-51(59)27-39(65-57)25-47-53(61)41-17-33-13-29-9-5-6-10-30(29)14-34(33)18-42(41)54(47)62;1-60-48(30-59)50-37-13-5-7-15-39(37)52(62)43(50)25-35-27-47-54(64-35)41-21-32-22-44-40(20-31(32)23-45(41)56(47)18-10-3-11-19-56)53-46(55(44)16-8-2-9-17-55)26-34(63-53)24-42-49(33(28-57)29-58)36-12-4-6-14-38(36)51(42)61;1-51(2)37-11-21-10-34-38(52(3,4)40-20-28(62-50(34)40)18-36-47(59)31-7-25-15-43(55)44(56)16-26(25)8-32(31)48(36)60)12-22(21)9-33(37)49-39(51)19-27(61-49)17-35-45(57)29-5-23-13-41(53)42(54)14-24(23)6-30(29)46(35)58;51-43-31-11-3-4-12-32(31)44(52)37(43)23-29-25-41-47(55-29)35-19-28-22-40-36(20-27(28)21-39(35)49(41)15-7-1-8-16-49)48-42(50(40)17-9-2-10-18-50)26-30(56-48)24-38-45(53)33-13-5-6-14-34(33)46(38)54;1-46(2)34-10-21-6-30-35(47(3,4)37-15-26(58-45(30)37)13-33-42(55)31-9-24(18-50)38(19-51)52-39(31)43(33)56)11-20(21)5-29(34)44-36(46)14-25(57-44)12-32-40(53)27-7-22(16-48)23(17-49)8-28(27)41(32)54;1-43(2)33-15-21-14-30-34(44(3,4)36-20-24(50-42(30)36)18-32-39(47)27-11-7-8-12-28(27)40(32)48)16-22(21)13-29(33)41-35(43)19-23(49-41)17-31-37(45)25-9-5-6-10-26(25)38(31)46;1-40-30(20-39)42-32-17-29-34(44-32)25-13-22-14-26-24(12-21(22)15-27(25)36(29)10-6-3-7-11-36)33-28(35(26)8-4-2-5-9-35)16-31(43-33)41-23(18-37)19-38;2*1-2(3,4)5;2*1-2/h5-28,37-38H,1-4H3;4-7,12-15,20-27,31-32H,2-3,8-11,16-19H2;5-22H,1-4H3;3-6,11-14,19-28H,1-2,7-10,15-18H2;5-15,20-21H,1-4H3;5-22H,1-4H3;12-17,21-22H,2-11H2;2*1H3;2*1-2H3/b;42-24-,43-25-,50-48?;;;33-13+;;;;;;.
What are the key properties of CID 165074521?
CID 165074521 has a molecular weight of 5687.84 g/mol, XLogP of 85.63, 14 rotatable bonds, 0 hydrogen bond donors, and 49 hydrogen bond acceptors.
Where does this data come from?
All data for CID 165074521 is sourced from PubChem (CID 165074521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).