CID 158469876

C173H162BBrCl2F16N37O34S3 — CID 158469876

IUPAC—
SMILESCC(=O)N(C(C)=O)c1nc(-c2ccc(F)cc2F)ccc1[N+](=O)[O-].CC(C)(C)OC(=O)N1Cc2cn[nH]c2C1.COCCBr.COCCn1cc2c(n1)CN(C(=O)Cc1nc(-c3ccc(F)cc3F)ccc1N)C2.COCCn1cc2c(n1)CN(C(=O)Cc1nc(-c3ccc(F)cc3F)ccc1[N+](=O)[O-])C2.COCCn1ncc2c1CN(C(=O)Cc1nc(-c3ccc(F)cc3F)ccc1[N+](=O)[O-])C2.CSC.Nc1nc(-c2ccc(F)cc2F)ccc1[N+](=O)[O-].Nc1nc(Cl)ccc1[N+](=O)[O-].O=C(Cc1nc(-c2ccc(F)cc2F)ccc1[N+](=O)[O-])N1Cc2cn[nH]c2C1.O=C(Cl)Oc1ccccc1.O=C(Oc1ccccc1)N(C(=O)Oc1ccccc1)c1nc(-c2ccc(F)cc2F)ccc1[N+](=O)[O-].O[B]Oc1ccc(F)cc1F.[2H]SC.[2H]SC.c1n[nH]c2c1CCC2
InChIInChI=1S/C25H15F2N3O6.2C21H19F2N5O4.C21H21F2N5O2.C18H13F2N5O3.C15H11F2N3O4.C11H7F2N3O2.C10H15N3O2.C7H5ClO2.C6H4BF2O2.C6H8N2.C5H4ClN3O2.C3H7BrO.C2H6S.2CH4S/c26-16-11-12-19(20(27)15-16)21-13-14-22(30(33)34)23(28-21)29(24(31)35-17-7-3-1-4-8-17)25(32)36-18-9-5-2-6-10-18;1-32-7-6-27-11-13-10-26(12-19(13)25-27)21(29)9-18-20(28(30)31)5-4-17(24-18)15-3-2-14(22)8-16(15)23;1-32-7-6-27-20-12-26(11-13(20)10-24-27)21(29)9-18-19(28(30)31)5-4-17(25-18)15-3-2-14(22)8-16(15)23;1-30-7-6-28-11-13-10-27(12-20(13)26-28)21(29)9-19-17(24)4-5-18(25-19)15-3-2-14(22)8-16(15)23;19-11-1-2-12(13(20)5-11)14-3-4-17(25(27)28)15(22-14)6-18(26)24-8-10-7-21-23-16(10)9-24;1-8(21)19(9(2)22)15-14(20(23)24)6-5-13(18-15)11-4-3-10(16)7-12(11)17;12-6-1-2-7(8(13)5-6)9-3-4-10(16(17)18)11(14)15-9;1-10(2,3)15-9(14)13-5-7-4-11-12-8(7)6-13;8-7(9)10-6-4-2-1-3-5-6;8-4-1-2-6(11-7-10)5(9)3-4;1-2-5-4-7-8-6(5)3-1;6-4-2-1-3(9(10)11)5(7)8-4;1-5-3-2-4;1-3-2;2*1-2/h1-15H;2-5,8,11H,6-7,9-10,12H2,1H3;2-5,8,10H,6-7,9,11-12H2,1H3;2-5,8,11H,6-7,9-10,12,24H2,1H3;1-5,7H,6,8-9H2,(H,21,23);3-7H,1-2H3;1-5H,(H2,14,15);4H,5-6H2,1-3H3,(H,11,12);1-5H;1-3,10H;4H,1-3H2,(H,7,8);1-2H,(H2,7,8);2-3H2,1H3;1-2H3;2*2H,1H3/i/hD2
InChIKeyQRUCFSXZXQOYEF-ZSJDYOACSA-N
MW3867.23 g/mol
LogP32.67
Rot. Bonds40

About CID 158469876

CID 158469876 (PubChem CID 158469876) has the molecular formula C173H162BBrCl2F16N37O34S3 and a molecular weight of 3867.23 g/mol.

Molecular Properties

Compound NameCID 158469876
PubChem CID158469876
Molecular FormulaC173H162BBrCl2F16N37O34S3
Molecular Weight3867.23 g/mol
Exact Mass3862.98
IUPAC Name—
SMILESCC(=O)N(C(C)=O)c1nc(-c2ccc(F)cc2F)ccc1[N+](=O)[O-].CC(C)(C)OC(=O)N1Cc2cn[nH]c2C1.COCCBr.COCCn1cc2c(n1)CN(C(=O)Cc1nc(-c3ccc(F)cc3F)ccc1N)C2.COCCn1cc2c(n1)CN(C(=O)Cc1nc(-c3ccc(F)cc3F)ccc1[N+](=O)[O-])C2.COCCn1ncc2c1CN(C(=O)Cc1nc(-c3ccc(F)cc3F)ccc1[N+](=O)[O-])C2.CSC.Nc1nc(-c2ccc(F)cc2F)ccc1[N+](=O)[O-].Nc1nc(Cl)ccc1[N+](=O)[O-].O=C(Cc1nc(-c2ccc(F)cc2F)ccc1[N+](=O)[O-])N1Cc2cn[nH]c2C1.O=C(Cl)Oc1ccccc1.O=C(Oc1ccccc1)N(C(=O)Oc1ccccc1)c1nc(-c2ccc(F)cc2F)ccc1[N+](=O)[O-].O[B]Oc1ccc(F)cc1F.[2H]SC.[2H]SC.c1n[nH]c2c1CCC2
InChIInChI=1S/C25H15F2N3O6.2C21H19F2N5O4.C21H21F2N5O2.C18H13F2N5O3.C15H11F2N3O4.C11H7F2N3O2.C10H15N3O2.C7H5ClO2.C6H4BF2O2.C6H8N2.C5H4ClN3O2.C3H7BrO.C2H6S.2CH4S/c26-16-11-12-19(20(27)15-16)21-13-14-22(30(33)34)23(28-21)29(24(31)35-17-7-3-1-4-8-17)25(32)36-18-9-5-2-6-10-18;1-32-7-6-27-11-13-10-26(12-19(13)25-27)21(29)9-18-20(28(30)31)5-4-17(24-18)15-3-2-14(22)8-16(15)23;1-32-7-6-27-20-12-26(11-13(20)10-24-27)21(29)9-18-19(28(30)31)5-4-17(25-18)15-3-2-14(22)8-16(15)23;1-30-7-6-28-11-13-10-27(12-20(13)26-28)21(29)9-19-17(24)4-5-18(25-19)15-3-2-14(22)8-16(15)23;19-11-1-2-12(13(20)5-11)14-3-4-17(25(27)28)15(22-14)6-18(26)24-8-10-7-21-23-16(10)9-24;1-8(21)19(9(2)22)15-14(20(23)24)6-5-13(18-15)11-4-3-10(16)7-12(11)17;12-6-1-2-7(8(13)5-6)9-3-4-10(16(17)18)11(14)15-9;1-10(2,3)15-9(14)13-5-7-4-11-12-8(7)6-13;8-7(9)10-6-4-2-1-3-5-6;8-4-1-2-6(11-7-10)5(9)3-4;1-2-5-4-7-8-6(5)3-1;6-4-2-1-3(9(10)11)5(7)8-4;1-5-3-2-4;1-3-2;2*1-2/h1-15H;2-5,8,11H,6-7,9-10,12H2,1H3;2-5,8,10H,6-7,9,11-12H2,1H3;2-5,8,11H,6-7,9-10,12,24H2,1H3;1-5,7H,6,8-9H2,(H,21,23);3-7H,1-2H3;1-5H,(H2,14,15);4H,5-6H2,1-3H3,(H,11,12);1-5H;1-3,10H;4H,1-3H2,(H,7,8);1-2H,(H2,7,8);2-3H2,1H3;1-2H3;2*2H,1H3/i/hD2
InChIKeyQRUCFSXZXQOYEF-ZSJDYOACSA-N
XLogP32.67
TPSA919.34 Ų
H-Bond Donors9
H-Bond Acceptors57
Rotatable Bonds40
Heavy Atoms267
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5003867.23
LogP ≤ 532.67
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 1057

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Frequently Asked Questions

What is the IUPAC name of CID 158469876?
The IUPAC name of CID 158469876 (CID 158469876) is not available.
What is the SMILES notation for CID 158469876?
The canonical SMILES for CID 158469876 is CC(=O)N(C(C)=O)c1nc(-c2ccc(F)cc2F)ccc1[N+](=O)[O-].CC(C)(C)OC(=O)N1Cc2cn[nH]c2C1.COCCBr.COCCn1cc2c(n1)CN(C(=O)Cc1nc(-c3ccc(F)cc3F)ccc1N)C2.COCCn1cc2c(n1)CN(C(=O)Cc1nc(-c3ccc(F)cc3F)ccc1[N+](=O)[O-])C2.COCCn1ncc2c1CN(C(=O)Cc1nc(-c3ccc(F)cc3F)ccc1[N+](=O)[O-])C2.CSC.Nc1nc(-c2ccc(F)cc2F)ccc1[N+](=O)[O-].Nc1nc(Cl)ccc1[N+](=O)[O-].O=C(Cc1nc(-c2ccc(F)cc2F)ccc1[N+](=O)[O-])N1Cc2cn[nH]c2C1.O=C(Cl)Oc1ccccc1.O=C(Oc1ccccc1)N(C(=O)Oc1ccccc1)c1nc(-c2ccc(F)cc2F)ccc1[N+](=O)[O-].O[B]Oc1ccc(F)cc1F.[2H]SC.[2H]SC.c1n[nH]c2c1CCC2.
What is the InChIKey of CID 158469876?
The InChIKey is QRUCFSXZXQOYEF-ZSJDYOACSA-N. The full InChI is InChI=1S/C25H15F2N3O6.2C21H19F2N5O4.C21H21F2N5O2.C18H13F2N5O3.C15H11F2N3O4.C11H7F2N3O2.C10H15N3O2.C7H5ClO2.C6H4BF2O2.C6H8N2.C5H4ClN3O2.C3H7BrO.C2H6S.2CH4S/c26-16-11-12-19(20(27)15-16)21-13-14-22(30(33)34)23(28-21)29(24(31)35-17-7-3-1-4-8-17)25(32)36-18-9-5-2-6-10-18;1-32-7-6-27-11-13-10-26(12-19(13)25-27)21(29)9-18-20(28(30)31)5-4-17(24-18)15-3-2-14(22)8-16(15)23;1-32-7-6-27-20-12-26(11-13(20)10-24-27)21(29)9-18-19(28(30)31)5-4-17(25-18)15-3-2-14(22)8-16(15)23;1-30-7-6-28-11-13-10-27(12-20(13)26-28)21(29)9-19-17(24)4-5-18(25-19)15-3-2-14(22)8-16(15)23;19-11-1-2-12(13(20)5-11)14-3-4-17(25(27)28)15(22-14)6-18(26)24-8-10-7-21-23-16(10)9-24;1-8(21)19(9(2)22)15-14(20(23)24)6-5-13(18-15)11-4-3-10(16)7-12(11)17;12-6-1-2-7(8(13)5-6)9-3-4-10(16(17)18)11(14)15-9;1-10(2,3)15-9(14)13-5-7-4-11-12-8(7)6-13;8-7(9)10-6-4-2-1-3-5-6;8-4-1-2-6(11-7-10)5(9)3-4;1-2-5-4-7-8-6(5)3-1;6-4-2-1-3(9(10)11)5(7)8-4;1-5-3-2-4;1-3-2;2*1-2/h1-15H;2-5,8,11H,6-7,9-10,12H2,1H3;2-5,8,10H,6-7,9,11-12H2,1H3;2-5,8,11H,6-7,9-10,12,24H2,1H3;1-5,7H,6,8-9H2,(H,21,23);3-7H,1-2H3;1-5H,(H2,14,15);4H,5-6H2,1-3H3,(H,11,12);1-5H;1-3,10H;4H,1-3H2,(H,7,8);1-2H,(H2,7,8);2-3H2,1H3;1-2H3;2*2H,1H3/i/hD2.
What are the key properties of CID 158469876?
CID 158469876 has a molecular weight of 3867.23 g/mol, XLogP of 32.67, 40 rotatable bonds, 9 hydrogen bond donors, and 57 hydrogen bond acceptors.
Where does this data come from?
All data for CID 158469876 is sourced from PubChem (CID 158469876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).