CID 164991744

C284H182F4N22O22S28 — CID 164991744

IUPAC—
SMILESCOc1cc(C=C(C#N)C#N)sc1-c1cc2c(s1)-c1sc3c4c(sc3c1OC21CCCCC1)-c1sc(-c2sc(C=C(C#N)C#N)cc2OC)cc1C1(CCCCC1)O4.N#CC(C#N)=C1/C(=C/c2cc3c(s2)-c2sc4c5c(sc4c2OC32CCCCC2)-c2sc(/C=C3\C(=O)c4ccccc4C3=C(C#N)C#N)cc2C2(CCCCC2)O5)C(=O)c2ccccc21.N#CC(C#N)=Nc1cc2c(s1)-c1sc3c4c(sc3c1OC21CCCCC1)-c1sc(N=C(C#N)C#N)cc1C1(CCCCC1)O4.O=C1C(=Cc2cc3c(s2)-c2sc4c5c(sc4c2OC32CCCCC2)-c2sc(C=C3C(=O)c4cc6cc7ccccc7cc6cc4C3=O)cc2C2(CCCCC2)O5)C(=O)c2cc3cc4ccccc4cc3cc21.[C-]#[N+]/C(C#N)=C\c1ccc(-c2cc3c(s2)-c2sc4c5c(sc4c2OC32CCCCC2)-c2sc(-c3ccc(/C=C(\C#N)[N+]#[C-])s3)cc2C2(CCCCC2)O5)s1.[C-]#[N+]C(C#N)=C1/C(=C/c2cc3c(s2)-c2sc4c5c(sc4c2OC32CCCCC2)-c2sc(/C=C3\C(=O)c4cc(F)c(F)cc4\C3=C(\C#N)[N+]#[C-])cc2C2(CCCCC2)O5)C(=O)c2cc(F)c(F)cc21
InChIInChI=1S/C62H40O6S4.C52H28F4N4O4S4.C52H32N4O4S4.C44H32N4O4S6.C42H28N4O2S6.C32H22N6O2S4/c63-49-41-23-35-19-31-11-3-4-12-32(31)20-36(35)24-42(41)50(64)45(49)27-39-29-47-55(69-39)57-53(67-61(47)15-7-1-8-16-61)59-60(71-57)54-58(72-59)56-48(62(68-54)17-9-2-10-18-62)30-40(70-56)28-46-51(65)43-25-37-21-33-13-5-6-14-34(33)22-38(37)26-44(43)52(46)66;1-59-37(21-57)39-25-17-33(53)35(55)19-27(25)41(61)29(39)13-23-15-31-45(65-23)47-43(63-51(31)9-5-3-6-10-51)49-50(67-47)44-48(68-49)46-32(52(64-44)11-7-4-8-12-52)16-24(66-46)14-30-40(38(22-58)60-2)26-18-34(54)36(56)20-28(26)42(30)62;53-23-27(24-54)39-31-11-3-5-13-33(31)41(57)35(39)19-29-21-37-45(61-29)47-43(59-51(37)15-7-1-8-16-51)49-50(63-47)44-48(64-49)46-38(52(60-44)17-9-2-10-18-52)22-30(62-46)20-36-40(28(25-55)26-56)32-12-4-6-14-34(32)42(36)58;1-49-29-15-25(13-23(19-45)20-46)53-37(29)31-17-27-35(55-31)39-33(51-43(27)9-5-3-6-10-43)41-42(57-39)34-40(58-41)36-28(44(52-34)11-7-4-8-12-44)18-32(56-36)38-30(50-2)16-26(54-38)14-24(21-47)22-48;1-45-23(21-43)17-25-9-11-29(49-25)31-19-27-35(51-31)37-33(47-41(27)13-5-3-6-14-41)39-40(53-37)34-38(54-39)36-28(42(48-34)15-7-4-8-16-42)20-32(52-36)30-12-10-26(50-30)18-24(22-44)46-2;33-13-17(14-34)37-21-11-19-25(41-21)27-23(39-31(19)7-3-1-4-8-31)29-30(43-27)24-28(44-29)26-20(32(40-24)9-5-2-6-10-32)12-22(42-26)38-18(15-35)16-36/h3-6,11-14,19-30H,1-2,7-10,15-18H2;13-20H,3-12H2;3-6,11-14,19-22H,1-2,7-10,15-18H2;13-18H,3-12H2,1-2H3;9-12,17-20H,3-8,13-16H2;11-12H,1-10H2/b;29-13-,30-14-,39-37+,40-38?;35-19-,36-20-;;23-17-,24-18+;
InChIKeyGYLCQVJPMFKPAG-HPBMPSBNSA-N
MW5228.58 g/mol
LogP83.86
Rot. Bonds18

About CID 164991744

CID 164991744 (PubChem CID 164991744) has the molecular formula C284H182F4N22O22S28 and a molecular weight of 5228.58 g/mol.

Molecular Properties

Compound NameCID 164991744
PubChem CID164991744
Molecular FormulaC284H182F4N22O22S28
Molecular Weight5228.58 g/mol
Exact Mass5222.59
IUPAC Name—
SMILESCOc1cc(C=C(C#N)C#N)sc1-c1cc2c(s1)-c1sc3c4c(sc3c1OC21CCCCC1)-c1sc(-c2sc(C=C(C#N)C#N)cc2OC)cc1C1(CCCCC1)O4.N#CC(C#N)=C1/C(=C/c2cc3c(s2)-c2sc4c5c(sc4c2OC32CCCCC2)-c2sc(/C=C3\C(=O)c4ccccc4C3=C(C#N)C#N)cc2C2(CCCCC2)O5)C(=O)c2ccccc21.N#CC(C#N)=Nc1cc2c(s1)-c1sc3c4c(sc3c1OC21CCCCC1)-c1sc(N=C(C#N)C#N)cc1C1(CCCCC1)O4.O=C1C(=Cc2cc3c(s2)-c2sc4c5c(sc4c2OC32CCCCC2)-c2sc(C=C3C(=O)c4cc6cc7ccccc7cc6cc4C3=O)cc2C2(CCCCC2)O5)C(=O)c2cc3cc4ccccc4cc3cc21.[C-]#[N+]/C(C#N)=C\c1ccc(-c2cc3c(s2)-c2sc4c5c(sc4c2OC32CCCCC2)-c2sc(-c3ccc(/C=C(\C#N)[N+]#[C-])s3)cc2C2(CCCCC2)O5)s1.[C-]#[N+]C(C#N)=C1/C(=C/c2cc3c(s2)-c2sc4c5c(sc4c2OC32CCCCC2)-c2sc(/C=C3\C(=O)c4cc(F)c(F)cc4\C3=C(\C#N)[N+]#[C-])cc2C2(CCCCC2)O5)C(=O)c2cc(F)c(F)cc21
InChIInChI=1S/C62H40O6S4.C52H28F4N4O4S4.C52H32N4O4S4.C44H32N4O4S6.C42H28N4O2S6.C32H22N6O2S4/c63-49-41-23-35-19-31-11-3-4-12-32(31)20-36(35)24-42(41)50(64)45(49)27-39-29-47-55(69-39)57-53(67-61(47)15-7-1-8-16-61)59-60(71-57)54-58(72-59)56-48(62(68-54)17-9-2-10-18-62)30-40(70-56)28-46-51(65)43-25-37-21-33-13-5-6-14-34(33)22-38(37)26-44(43)52(46)66;1-59-37(21-57)39-25-17-33(53)35(55)19-27(25)41(61)29(39)13-23-15-31-45(65-23)47-43(63-51(31)9-5-3-6-10-51)49-50(67-47)44-48(68-49)46-32(52(64-44)11-7-4-8-12-52)16-24(66-46)14-30-40(38(22-58)60-2)26-18-34(54)36(56)20-28(26)42(30)62;53-23-27(24-54)39-31-11-3-5-13-33(31)41(57)35(39)19-29-21-37-45(61-29)47-43(59-51(37)15-7-1-8-16-51)49-50(63-47)44-48(64-49)46-38(52(60-44)17-9-2-10-18-52)22-30(62-46)20-36-40(28(25-55)26-56)32-12-4-6-14-34(32)42(36)58;1-49-29-15-25(13-23(19-45)20-46)53-37(29)31-17-27-35(55-31)39-33(51-43(27)9-5-3-6-10-43)41-42(57-39)34-40(58-41)36-28(44(52-34)11-7-4-8-12-44)18-32(56-36)38-30(50-2)16-26(54-38)14-24(21-47)22-48;1-45-23(21-43)17-25-9-11-29(49-25)31-19-27-35(51-31)37-33(47-41(27)13-5-3-6-14-41)39-40(53-37)34-38(54-39)36-28(42(48-34)15-7-4-8-16-42)20-32(52-36)30-12-10-26(50-30)18-24(22-44)46-2;33-13-17(14-34)37-21-11-19-25(41-21)27-23(39-31(19)7-3-1-4-8-31)29-30(43-27)24-28(44-29)26-20(32(40-24)9-5-2-6-10-32)12-22(42-26)38-18(15-35)16-36/h3-6,11-14,19-30H,1-2,7-10,15-18H2;13-20H,3-12H2;3-6,11-14,19-22H,1-2,7-10,15-18H2;13-18H,3-12H2,1-2H3;9-12,17-20H,3-8,13-16H2;11-12H,1-10H2/b;29-13-,30-14-,39-37+,40-38?;35-19-,36-20-;;23-17-,24-18+;
InChIKeyGYLCQVJPMFKPAG-HPBMPSBNSA-N
XLogP83.86
TPSA688.58 Ų
H-Bond Donors
H-Bond Acceptors68
Rotatable Bonds18
Heavy Atoms360
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5005228.58
LogP ≤ 583.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1068

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Frequently Asked Questions

What is the IUPAC name of CID 164991744?
The IUPAC name of CID 164991744 (CID 164991744) is not available.
What is the SMILES notation for CID 164991744?
The canonical SMILES for CID 164991744 is COc1cc(C=C(C#N)C#N)sc1-c1cc2c(s1)-c1sc3c4c(sc3c1OC21CCCCC1)-c1sc(-c2sc(C=C(C#N)C#N)cc2OC)cc1C1(CCCCC1)O4.N#CC(C#N)=C1/C(=C/c2cc3c(s2)-c2sc4c5c(sc4c2OC32CCCCC2)-c2sc(/C=C3\C(=O)c4ccccc4C3=C(C#N)C#N)cc2C2(CCCCC2)O5)C(=O)c2ccccc21.N#CC(C#N)=Nc1cc2c(s1)-c1sc3c4c(sc3c1OC21CCCCC1)-c1sc(N=C(C#N)C#N)cc1C1(CCCCC1)O4.O=C1C(=Cc2cc3c(s2)-c2sc4c5c(sc4c2OC32CCCCC2)-c2sc(C=C3C(=O)c4cc6cc7ccccc7cc6cc4C3=O)cc2C2(CCCCC2)O5)C(=O)c2cc3cc4ccccc4cc3cc21.[C-]#[N+]/C(C#N)=C\c1ccc(-c2cc3c(s2)-c2sc4c5c(sc4c2OC32CCCCC2)-c2sc(-c3ccc(/C=C(\C#N)[N+]#[C-])s3)cc2C2(CCCCC2)O5)s1.[C-]#[N+]C(C#N)=C1/C(=C/c2cc3c(s2)-c2sc4c5c(sc4c2OC32CCCCC2)-c2sc(/C=C3\C(=O)c4cc(F)c(F)cc4\C3=C(\C#N)[N+]#[C-])cc2C2(CCCCC2)O5)C(=O)c2cc(F)c(F)cc21.
What is the InChIKey of CID 164991744?
The InChIKey is GYLCQVJPMFKPAG-HPBMPSBNSA-N. The full InChI is InChI=1S/C62H40O6S4.C52H28F4N4O4S4.C52H32N4O4S4.C44H32N4O4S6.C42H28N4O2S6.C32H22N6O2S4/c63-49-41-23-35-19-31-11-3-4-12-32(31)20-36(35)24-42(41)50(64)45(49)27-39-29-47-55(69-39)57-53(67-61(47)15-7-1-8-16-61)59-60(71-57)54-58(72-59)56-48(62(68-54)17-9-2-10-18-62)30-40(70-56)28-46-51(65)43-25-37-21-33-13-5-6-14-34(33)22-38(37)26-44(43)52(46)66;1-59-37(21-57)39-25-17-33(53)35(55)19-27(25)41(61)29(39)13-23-15-31-45(65-23)47-43(63-51(31)9-5-3-6-10-51)49-50(67-47)44-48(68-49)46-32(52(64-44)11-7-4-8-12-52)16-24(66-46)14-30-40(38(22-58)60-2)26-18-34(54)36(56)20-28(26)42(30)62;53-23-27(24-54)39-31-11-3-5-13-33(31)41(57)35(39)19-29-21-37-45(61-29)47-43(59-51(37)15-7-1-8-16-51)49-50(63-47)44-48(64-49)46-38(52(60-44)17-9-2-10-18-52)22-30(62-46)20-36-40(28(25-55)26-56)32-12-4-6-14-34(32)42(36)58;1-49-29-15-25(13-23(19-45)20-46)53-37(29)31-17-27-35(55-31)39-33(51-43(27)9-5-3-6-10-43)41-42(57-39)34-40(58-41)36-28(44(52-34)11-7-4-8-12-44)18-32(56-36)38-30(50-2)16-26(54-38)14-24(21-47)22-48;1-45-23(21-43)17-25-9-11-29(49-25)31-19-27-35(51-31)37-33(47-41(27)13-5-3-6-14-41)39-40(53-37)34-38(54-39)36-28(42(48-34)15-7-4-8-16-42)20-32(52-36)30-12-10-26(50-30)18-24(22-44)46-2;33-13-17(14-34)37-21-11-19-25(41-21)27-23(39-31(19)7-3-1-4-8-31)29-30(43-27)24-28(44-29)26-20(32(40-24)9-5-2-6-10-32)12-22(42-26)38-18(15-35)16-36/h3-6,11-14,19-30H,1-2,7-10,15-18H2;13-20H,3-12H2;3-6,11-14,19-22H,1-2,7-10,15-18H2;13-18H,3-12H2,1-2H3;9-12,17-20H,3-8,13-16H2;11-12H,1-10H2/b;29-13-,30-14-,39-37+,40-38?;35-19-,36-20-;;23-17-,24-18+;.
What are the key properties of CID 164991744?
CID 164991744 has a molecular weight of 5228.58 g/mol, XLogP of 83.86, 18 rotatable bonds, 0 hydrogen bond donors, and 68 hydrogen bond acceptors.
Where does this data come from?
All data for CID 164991744 is sourced from PubChem (CID 164991744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).