About CID 165015221
CID 165015221 (PubChem CID 165015221) has the molecular formula C290H212F10N26O24S19
and a molecular weight of 5244.30 g/mol.
Molecular Properties
| Compound Name | CID 165015221 |
|---|
| PubChem CID | 165015221 |
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| Molecular Formula | C290H212F10N26O24S19 |
|---|
| Molecular Weight | 5244.30 g/mol |
|---|
| Exact Mass | 5239.07 |
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| IUPAC Name | — |
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| SMILES | CC.CC.CC(F)(F)F.CC(F)(F)F.CCCOc1cc(N=C(C#N)C#N)sc1-c1cc2sc3c4sc5cc(-c6sc(N=C(C#N)C#N)cc6OCCC)n(C)c5c4n(C)c3c2n1C.Cn1c(C=C2C(=O)c3cc4cc(F)c(F)cc4cc3C2=O)cc2sc3c4sc5cc(C=C6C(=O)c7cc8cc(F)c(F)cc8cc7C6=O)n(C)c5c4n(C)c3c21.Cn1c(C=C2C(=O)c3ccccc3C2=O)cc2sc3c4sc5cc(C=C6C(=O)c7ccccc7C6=O)n(C)c5c4n(C)c3c21.Cn1c(N=C2C(=O)c3ccccc3C2=C(C#N)C#N)cc2sc3c4sc5cc(N=C6C(=O)c7ccccc7C6=C(C#N)C#N)n(C)c5c4n(C)c3c21.O=C1C(=CC2=CC3=C(c4sc5c(sc6cc(C=C7C(=O)c8ccccc8C7=O)sc65)c4C34CCCCC4)C23CCCCC3)C(=O)c2ccccc21.O=C1C(=NC2=CC3=C(c4sc5c(sc6cc(N=C7C(=O)C8CCCCC8C7=O)sc65)c4C34CCCCC4)C23CCCCC3)C(=O)C2CCCCC12.O=C1C(=O)c2ccccc2/C1=C/C1=CC2=C(c3sc4c(sc5cc(/C=C6\C(=O)C(=O)c7ccccc76)sc54)c3C23CCCCC3)C12CCCCC2 |
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| InChI | InChI=1S/2C44H32O4S3.C43H21F4N3O4S2.C42H42N2O4S3.C39H19N9O2S2.C35H27N9O2S4.C35H21N3O4S2.2C2H3F3.2C2H6/c45-35-27-13-5-3-11-25(27)29(37(35)47)19-23-20-31-33(43(23)15-7-1-8-16-43)40-34(44(31)17-9-2-10-18-44)41-42(51-40)39-32(50-41)22-24(49-39)21-30-26-12-4-6-14-28(26)36(46)38(30)48;45-35-25-11-3-4-12-26(25)36(46)29(35)19-23-20-31-33(43(23)15-7-1-8-16-43)40-34(44(31)17-9-2-10-18-44)41-42(51-40)39-32(50-41)22-24(49-39)21-30-37(47)27-13-5-6-14-28(27)38(30)48;1-48-20(12-26-38(51)22-4-16-8-28(44)29(45)9-17(16)5-23(22)39(26)52)14-32-34(48)36-42(55-32)43-37(50(36)3)35-33(56-43)15-21(49(35)2)13-27-40(53)24-6-18-10-30(46)31(47)11-19(18)7-25(24)41(27)54;45-33-21-11-3-4-12-22(21)34(46)31(33)43-27-19-25-29(42(27)17-9-2-10-18-42)38-30(41(25)15-7-1-8-16-41)39-40(51-38)37-26(49-39)20-28(50-37)44-32-35(47)23-13-5-6-14-24(23)36(32)48;1-46-26(44-30-28(18(14-40)15-41)20-8-4-6-10-22(20)36(30)49)12-24-32(46)34-38(51-24)39-35(48(34)3)33-25(52-39)13-27(47(33)2)45-31-29(19(16-42)17-43)21-9-5-7-11-23(21)37(31)50;1-6-8-45-22-12-26(40-18(14-36)15-37)49-32(22)20-10-24-28(42(20)3)30-34(47-24)35-31(44(30)5)29-25(48-35)11-21(43(29)4)33-23(46-9-7-2)13-27(50-33)41-19(16-38)17-39;1-36-16(12-22-30(39)18-8-4-5-9-19(18)31(22)40)14-24-26(36)28-34(43-24)35-29(38(28)3)27-25(44-35)15-17(37(27)2)13-23-32(41)20-10-6-7-11-21(20)33(23)42;2*1-2(3,4)5;2*1-2/h2*3-6,11-14,19-22H,1-2,7-10,15-18H2;4-15H,1-3H3;19-24H,1-18H2;4-13H,1-3H3;10-13H,6-9H2,1-5H3;4-15H,1-3H3;2*1H3;2*1-2H3/b29-19-,30-21-;;;;;;;;;; |
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| InChIKey | PQRPYMLFUVFRFR-BVGLHUOOSA-N |
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| XLogP | 73.59 |
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| TPSA | 717.64 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 69 |
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| Rotatable Bonds | 22 |
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| Heavy Atoms | 369 |
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| Complexity | — |
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Lipinski Rule of Five
3 violations
| Rule | Value |
|---|
| MW ≤ 500 | 5244.30 |
| LogP ≤ 5 | 73.59 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 69 |
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Frequently Asked Questions
What is the IUPAC name of CID 165015221?
The IUPAC name of CID 165015221 (CID 165015221) is not available.
What is the SMILES notation for CID 165015221?
The canonical SMILES for CID 165015221 is CC.CC.CC(F)(F)F.CC(F)(F)F.CCCOc1cc(N=C(C#N)C#N)sc1-c1cc2sc3c4sc5cc(-c6sc(N=C(C#N)C#N)cc6OCCC)n(C)c5c4n(C)c3c2n1C.Cn1c(C=C2C(=O)c3cc4cc(F)c(F)cc4cc3C2=O)cc2sc3c4sc5cc(C=C6C(=O)c7cc8cc(F)c(F)cc8cc7C6=O)n(C)c5c4n(C)c3c21.Cn1c(C=C2C(=O)c3ccccc3C2=O)cc2sc3c4sc5cc(C=C6C(=O)c7ccccc7C6=O)n(C)c5c4n(C)c3c21.Cn1c(N=C2C(=O)c3ccccc3C2=C(C#N)C#N)cc2sc3c4sc5cc(N=C6C(=O)c7ccccc7C6=C(C#N)C#N)n(C)c5c4n(C)c3c21.O=C1C(=CC2=CC3=C(c4sc5c(sc6cc(C=C7C(=O)c8ccccc8C7=O)sc65)c4C34CCCCC4)C23CCCCC3)C(=O)c2ccccc21.O=C1C(=NC2=CC3=C(c4sc5c(sc6cc(N=C7C(=O)C8CCCCC8C7=O)sc65)c4C34CCCCC4)C23CCCCC3)C(=O)C2CCCCC12.O=C1C(=O)c2ccccc2/C1=C/C1=CC2=C(c3sc4c(sc5cc(/C=C6\C(=O)C(=O)c7ccccc76)sc54)c3C23CCCCC3)C12CCCCC2.
What is the InChIKey of CID 165015221?
The InChIKey is PQRPYMLFUVFRFR-BVGLHUOOSA-N. The full InChI is InChI=1S/2C44H32O4S3.C43H21F4N3O4S2.C42H42N2O4S3.C39H19N9O2S2.C35H27N9O2S4.C35H21N3O4S2.2C2H3F3.2C2H6/c45-35-27-13-5-3-11-25(27)29(37(35)47)19-23-20-31-33(43(23)15-7-1-8-16-43)40-34(44(31)17-9-2-10-18-44)41-42(51-40)39-32(50-41)22-24(49-39)21-30-26-12-4-6-14-28(26)36(46)38(30)48;45-35-25-11-3-4-12-26(25)36(46)29(35)19-23-20-31-33(43(23)15-7-1-8-16-43)40-34(44(31)17-9-2-10-18-44)41-42(51-40)39-32(50-41)22-24(49-39)21-30-37(47)27-13-5-6-14-28(27)38(30)48;1-48-20(12-26-38(51)22-4-16-8-28(44)29(45)9-17(16)5-23(22)39(26)52)14-32-34(48)36-42(55-32)43-37(50(36)3)35-33(56-43)15-21(49(35)2)13-27-40(53)24-6-18-10-30(46)31(47)11-19(18)7-25(24)41(27)54;45-33-21-11-3-4-12-22(21)34(46)31(33)43-27-19-25-29(42(27)17-9-2-10-18-42)38-30(41(25)15-7-1-8-16-41)39-40(51-38)37-26(49-39)20-28(50-37)44-32-35(47)23-13-5-6-14-24(23)36(32)48;1-46-26(44-30-28(18(14-40)15-41)20-8-4-6-10-22(20)36(30)49)12-24-32(46)34-38(51-24)39-35(48(34)3)33-25(52-39)13-27(47(33)2)45-31-29(19(16-42)17-43)21-9-5-7-11-23(21)37(31)50;1-6-8-45-22-12-26(40-18(14-36)15-37)49-32(22)20-10-24-28(42(20)3)30-34(47-24)35-31(44(30)5)29-25(48-35)11-21(43(29)4)33-23(46-9-7-2)13-27(50-33)41-19(16-38)17-39;1-36-16(12-22-30(39)18-8-4-5-9-19(18)31(22)40)14-24-26(36)28-34(43-24)35-29(38(28)3)27-25(44-35)15-17(37(27)2)13-23-32(41)20-10-6-7-11-21(20)33(23)42;2*1-2(3,4)5;2*1-2/h2*3-6,11-14,19-22H,1-2,7-10,15-18H2;4-15H,1-3H3;19-24H,1-18H2;4-13H,1-3H3;10-13H,6-9H2,1-5H3;4-15H,1-3H3;2*1H3;2*1-2H3/b29-19-,30-21-;;;;;;;;;;.
What are the key properties of CID 165015221?
CID 165015221 has a molecular weight of 5244.30 g/mol, XLogP of 73.59, 22 rotatable bonds, 0 hydrogen bond donors, and 69 hydrogen bond acceptors.
Where does this data come from?
All data for CID 165015221 is sourced from PubChem (CID 165015221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).