CID 165087905

C278H210F6N32O26S18 — CID 165087905

IUPAC—
SMILESCC.CC.CC(F)(F)F.CC(F)(F)F.CCCOc1cc(C=C(C#N)C#N)sc1-c1nc2c(s1)-c1cc3c(cc1C1(CCCCC1)O2)-c1sc(-c2sc(C=C(C#N)C#N)cc2OCCC)nc1OC31CCCCC1.COc1cc(C=C(C#N)C#N)sc1-c1nc2c(s1)-c1cc3c(cc1C1(CCCCC1)O2)-c1sc(-c2sc(C=C(C#N)C#N)cc2OC)nc1OC31CCCCC1.N#CC(C#N)=C1/C(=C/c2nc3c(s2)-c2cc4c(cc2C2(CCCCC2)O3)-c2sc(/C=C3\C(=O)c5ccccc5C3=C(C#N)C#N)nc2OC42CCCCC2)C(=O)c2ccccc21.O=C1C(=Cc2nc3c(s2)-c2cc4c(cc2C2(CCCCC2)O3)-c2sc(C=C3C(=O)c5ccccc5C3=O)nc2OC42CCCCC2)C(=O)c2ccccc21.[C-]#[N+]/C(C#N)=C/c1ccc(-c2nc3c(s2)-c2cc4c(cc2C2(CCCCC2)O3)-c2sc(-c3ccc(C=C(C#N)C#N)s3)nc2OC42CCCCC2)s1.[C-]#[N+]c1cc2c(cc1C#N)C(=O)/C(=C\c1nc3c(s1)-c1cc4c(cc1C1(CCCCC1)O3)-c1sc(C=C3C(=O)c5cc(C#N)c(C#N)cc5C3=O)nc1OC41CCCCC1)C2=O
InChIInChI=1S/C50H32N6O4S2.C48H28N6O6S2.C46H40N6O4S4.C44H32N2O6S2.C42H32N6O4S4.C40H28N6O2S4.2C2H3F3.2C2H6/c51-23-27(24-52)41-29-11-3-5-13-31(29)43(57)35(41)21-39-55-47-45(61-39)33-20-38-34(19-37(33)49(59-47)15-7-1-8-16-49)46-48(60-50(38)17-9-2-10-18-50)56-40(62-46)22-36-42(28(25-53)26-54)30-12-4-6-14-32(30)44(36)58;1-52-36-17-29-28(14-25(36)22-51)41(57)33(42(29)58)19-38-54-46-44(62-38)31-16-34-30(15-35(31)48(60-46)10-6-3-7-11-48)43-45(59-47(34)8-4-2-5-9-47)53-37(61-43)18-32-39(55)26-12-23(20-49)24(21-50)13-27(26)40(32)56;1-3-15-53-35-19-29(17-27(23-47)24-48)57-39(35)43-51-41-37(59-43)31-21-34-32(22-33(31)45(55-41)11-7-5-8-12-45)38-42(56-46(34)13-9-6-10-14-46)52-44(60-38)40-36(54-16-4-2)20-30(58-40)18-28(25-49)26-50;47-35-23-11-3-4-12-24(23)36(48)29(35)21-33-45-41-39(53-33)27-20-32-28(19-31(27)43(51-41)15-7-1-8-16-43)40-42(52-44(32)17-9-2-10-18-44)46-34(54-40)22-30-37(49)25-13-5-6-14-26(25)38(30)50;1-49-31-15-25(13-23(19-43)20-44)53-35(31)39-47-37-33(55-39)27-17-30-28(18-29(27)41(51-37)9-5-3-6-10-41)34-38(52-42(30)11-7-4-8-12-42)48-40(56-34)36-32(50-2)16-26(54-36)14-24(21-45)22-46;1-44-24(22-43)17-26-9-11-32(50-26)38-46-36-34(52-38)28-19-29-27(18-30(28)40(48-36)14-6-3-7-15-40)33-35(47-39(29)12-4-2-5-13-39)45-37(51-33)31-10-8-25(49-31)16-23(20-41)21-42;2*1-2(3,4)5;2*1-2/h3-6,11-14,19-22H,1-2,7-10,15-18H2;12-19H,2-11H2;17-22H,3-16H2,1-2H3;3-6,11-14,19-22H,1-2,7-10,15-18H2;13-18H,3-12H2,1-2H3;8-11,16-19H,2-7,12-15H2;2*1H3;2*1-2H3/b35-21-,36-22-;33-19+;;;;24-17+;;;;
InChIKeyWEZRNTWTOJGFDR-OZLROCJCSA-N
MW5106.13 g/mol
LogP72.49
Rot. Bonds26

About CID 165087905

CID 165087905 (PubChem CID 165087905) has the molecular formula C278H210F6N32O26S18 and a molecular weight of 5106.13 g/mol.

Molecular Properties

Compound NameCID 165087905
PubChem CID165087905
Molecular FormulaC278H210F6N32O26S18
Molecular Weight5106.13 g/mol
Exact Mass5101.10
IUPAC Name—
SMILESCC.CC.CC(F)(F)F.CC(F)(F)F.CCCOc1cc(C=C(C#N)C#N)sc1-c1nc2c(s1)-c1cc3c(cc1C1(CCCCC1)O2)-c1sc(-c2sc(C=C(C#N)C#N)cc2OCCC)nc1OC31CCCCC1.COc1cc(C=C(C#N)C#N)sc1-c1nc2c(s1)-c1cc3c(cc1C1(CCCCC1)O2)-c1sc(-c2sc(C=C(C#N)C#N)cc2OC)nc1OC31CCCCC1.N#CC(C#N)=C1/C(=C/c2nc3c(s2)-c2cc4c(cc2C2(CCCCC2)O3)-c2sc(/C=C3\C(=O)c5ccccc5C3=C(C#N)C#N)nc2OC42CCCCC2)C(=O)c2ccccc21.O=C1C(=Cc2nc3c(s2)-c2cc4c(cc2C2(CCCCC2)O3)-c2sc(C=C3C(=O)c5ccccc5C3=O)nc2OC42CCCCC2)C(=O)c2ccccc21.[C-]#[N+]/C(C#N)=C/c1ccc(-c2nc3c(s2)-c2cc4c(cc2C2(CCCCC2)O3)-c2sc(-c3ccc(C=C(C#N)C#N)s3)nc2OC42CCCCC2)s1.[C-]#[N+]c1cc2c(cc1C#N)C(=O)/C(=C\c1nc3c(s1)-c1cc4c(cc1C1(CCCCC1)O3)-c1sc(C=C3C(=O)c5cc(C#N)c(C#N)cc5C3=O)nc1OC41CCCCC1)C2=O
InChIInChI=1S/C50H32N6O4S2.C48H28N6O6S2.C46H40N6O4S4.C44H32N2O6S2.C42H32N6O4S4.C40H28N6O2S4.2C2H3F3.2C2H6/c51-23-27(24-52)41-29-11-3-5-13-31(29)43(57)35(41)21-39-55-47-45(61-39)33-20-38-34(19-37(33)49(59-47)15-7-1-8-16-49)46-48(60-50(38)17-9-2-10-18-50)56-40(62-46)22-36-42(28(25-53)26-54)30-12-4-6-14-32(30)44(36)58;1-52-36-17-29-28(14-25(36)22-51)41(57)33(42(29)58)19-38-54-46-44(62-38)31-16-34-30(15-35(31)48(60-46)10-6-3-7-11-48)43-45(59-47(34)8-4-2-5-9-47)53-37(61-43)18-32-39(55)26-12-23(20-49)24(21-50)13-27(26)40(32)56;1-3-15-53-35-19-29(17-27(23-47)24-48)57-39(35)43-51-41-37(59-43)31-21-34-32(22-33(31)45(55-41)11-7-5-8-12-45)38-42(56-46(34)13-9-6-10-14-46)52-44(60-38)40-36(54-16-4-2)20-30(58-40)18-28(25-49)26-50;47-35-23-11-3-4-12-24(23)36(48)29(35)21-33-45-41-39(53-33)27-20-32-28(19-31(27)43(51-41)15-7-1-8-16-43)40-42(52-44(32)17-9-2-10-18-44)46-34(54-40)22-30-37(49)25-13-5-6-14-26(25)38(30)50;1-49-31-15-25(13-23(19-43)20-44)53-35(31)39-47-37-33(55-39)27-17-30-28(18-29(27)41(51-37)9-5-3-6-10-41)34-38(52-42(30)11-7-4-8-12-42)48-40(56-34)36-32(50-2)16-26(54-36)14-24(21-45)22-46;1-44-24(22-43)17-26-9-11-32(50-26)38-46-36-34(52-38)28-19-29-27(18-30(28)40(48-36)14-6-3-7-15-40)33-35(47-39(29)12-4-2-5-13-39)45-37(51-33)31-10-8-25(49-31)16-23(20-41)21-42;2*1-2(3,4)5;2*1-2/h3-6,11-14,19-22H,1-2,7-10,15-18H2;12-19H,2-11H2;17-22H,3-16H2,1-2H3;3-6,11-14,19-22H,1-2,7-10,15-18H2;13-18H,3-12H2,1-2H3;8-11,16-19H,2-7,12-15H2;2*1H3;2*1-2H3/b35-21-,36-22-;33-19+;;;;24-17+;;;;
InChIKeyWEZRNTWTOJGFDR-OZLROCJCSA-N
XLogP72.49
TPSA910.00 Ų
H-Bond Donors
H-Bond Acceptors74
Rotatable Bonds26
Heavy Atoms360
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5005106.13
LogP ≤ 572.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1074

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Frequently Asked Questions

What is the IUPAC name of CID 165087905?
The IUPAC name of CID 165087905 (CID 165087905) is not available.
What is the SMILES notation for CID 165087905?
The canonical SMILES for CID 165087905 is CC.CC.CC(F)(F)F.CC(F)(F)F.CCCOc1cc(C=C(C#N)C#N)sc1-c1nc2c(s1)-c1cc3c(cc1C1(CCCCC1)O2)-c1sc(-c2sc(C=C(C#N)C#N)cc2OCCC)nc1OC31CCCCC1.COc1cc(C=C(C#N)C#N)sc1-c1nc2c(s1)-c1cc3c(cc1C1(CCCCC1)O2)-c1sc(-c2sc(C=C(C#N)C#N)cc2OC)nc1OC31CCCCC1.N#CC(C#N)=C1/C(=C/c2nc3c(s2)-c2cc4c(cc2C2(CCCCC2)O3)-c2sc(/C=C3\C(=O)c5ccccc5C3=C(C#N)C#N)nc2OC42CCCCC2)C(=O)c2ccccc21.O=C1C(=Cc2nc3c(s2)-c2cc4c(cc2C2(CCCCC2)O3)-c2sc(C=C3C(=O)c5ccccc5C3=O)nc2OC42CCCCC2)C(=O)c2ccccc21.[C-]#[N+]/C(C#N)=C/c1ccc(-c2nc3c(s2)-c2cc4c(cc2C2(CCCCC2)O3)-c2sc(-c3ccc(C=C(C#N)C#N)s3)nc2OC42CCCCC2)s1.[C-]#[N+]c1cc2c(cc1C#N)C(=O)/C(=C\c1nc3c(s1)-c1cc4c(cc1C1(CCCCC1)O3)-c1sc(C=C3C(=O)c5cc(C#N)c(C#N)cc5C3=O)nc1OC41CCCCC1)C2=O.
What is the InChIKey of CID 165087905?
The InChIKey is WEZRNTWTOJGFDR-OZLROCJCSA-N. The full InChI is InChI=1S/C50H32N6O4S2.C48H28N6O6S2.C46H40N6O4S4.C44H32N2O6S2.C42H32N6O4S4.C40H28N6O2S4.2C2H3F3.2C2H6/c51-23-27(24-52)41-29-11-3-5-13-31(29)43(57)35(41)21-39-55-47-45(61-39)33-20-38-34(19-37(33)49(59-47)15-7-1-8-16-49)46-48(60-50(38)17-9-2-10-18-50)56-40(62-46)22-36-42(28(25-53)26-54)30-12-4-6-14-32(30)44(36)58;1-52-36-17-29-28(14-25(36)22-51)41(57)33(42(29)58)19-38-54-46-44(62-38)31-16-34-30(15-35(31)48(60-46)10-6-3-7-11-48)43-45(59-47(34)8-4-2-5-9-47)53-37(61-43)18-32-39(55)26-12-23(20-49)24(21-50)13-27(26)40(32)56;1-3-15-53-35-19-29(17-27(23-47)24-48)57-39(35)43-51-41-37(59-43)31-21-34-32(22-33(31)45(55-41)11-7-5-8-12-45)38-42(56-46(34)13-9-6-10-14-46)52-44(60-38)40-36(54-16-4-2)20-30(58-40)18-28(25-49)26-50;47-35-23-11-3-4-12-24(23)36(48)29(35)21-33-45-41-39(53-33)27-20-32-28(19-31(27)43(51-41)15-7-1-8-16-43)40-42(52-44(32)17-9-2-10-18-44)46-34(54-40)22-30-37(49)25-13-5-6-14-26(25)38(30)50;1-49-31-15-25(13-23(19-43)20-44)53-35(31)39-47-37-33(55-39)27-17-30-28(18-29(27)41(51-37)9-5-3-6-10-41)34-38(52-42(30)11-7-4-8-12-42)48-40(56-34)36-32(50-2)16-26(54-36)14-24(21-45)22-46;1-44-24(22-43)17-26-9-11-32(50-26)38-46-36-34(52-38)28-19-29-27(18-30(28)40(48-36)14-6-3-7-15-40)33-35(47-39(29)12-4-2-5-13-39)45-37(51-33)31-10-8-25(49-31)16-23(20-41)21-42;2*1-2(3,4)5;2*1-2/h3-6,11-14,19-22H,1-2,7-10,15-18H2;12-19H,2-11H2;17-22H,3-16H2,1-2H3;3-6,11-14,19-22H,1-2,7-10,15-18H2;13-18H,3-12H2,1-2H3;8-11,16-19H,2-7,12-15H2;2*1H3;2*1-2H3/b35-21-,36-22-;33-19+;;;;24-17+;;;;.
What are the key properties of CID 165087905?
CID 165087905 has a molecular weight of 5106.13 g/mol, XLogP of 72.49, 26 rotatable bonds, 0 hydrogen bond donors, and 74 hydrogen bond acceptors.
Where does this data come from?
All data for CID 165087905 is sourced from PubChem (CID 165087905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).