CID 158689247

C248H247B3Br2Cl8N54O21S8 — CID 158689247

IUPAC—
SMILESBrc1c[nH]c2ncccc12.CC(=O)N1CCCN(c2cc(-c3c[nH]c4ncccc34)ncn2)CC1.CC(=O)N1CCCNCC1.CC1(C)O[B]OC1(C)C.CC1(C)O[B]OC1(C)C.CO.CSc1nccc(-c2cn(S(=O)(=O)c3ccc(C)cc3)c3ncccc23)n1.CSc1nccc(Cl)n1.Cc1ccc(S(=O)(=O)n2cc(-c3cc(Cl)ncn3)c3cccnc32)cc1.Cc1ccc(S(=O)(=O)n2cc(-c3ccnc(S(C)(=O)=O)n3)c3cccnc32)cc1.Cc1ccc(S(=O)(=O)n2cc(B3OC(C)(C)C(C)(C)O3)c3cccnc32)cc1.Cc1ccc(S(=O)(=O)n2cc(Br)c3cccnc32)cc1.Clc1cc(Cl)ncn1.Clc1cc(Cl)ncn1.Clc1cc(NCc2ccccc2)ncn1.Clc1nccc(NCc2ccccc2)n1.NCc1ccccc1.NCc1ccccc1.c1ccc(CCc2cc(-c3c[nH]c4ncccc34)ncn2)cc1.c1ccc(CCc2ccnc(-c3c[nH]c4ncccc34)n2)cc1.c1ccc(CCc2nccc(-c3c[nH]c4ncccc34)n2)cc1.c1cnc2[nH]ccc2c1
InChIInChI=1S/C20H23BN2O4S.C19H16N4O4S2.C19H16N4O2S2.3C19H16N4.C18H13ClN4O2S.C18H20N6O.C14H11BrN2O2S.2C11H10ClN3.C7H5BrN2.C7H14N2O.C7H6N2.2C7H9N.2C6H12BO2.C5H5ClN2S.2C4H2Cl2N2.CH4O/c1-14-8-10-15(11-9-14)28(24,25)23-13-17(16-7-6-12-22-18(16)23)21-26-19(2,3)20(4,5)27-21;1-13-5-7-14(8-6-13)29(26,27)23-12-16(15-4-3-10-20-18(15)23)17-9-11-21-19(22-17)28(2,24)25;1-13-5-7-14(8-6-13)27(24,25)23-12-16(15-4-3-10-20-18(15)23)17-9-11-21-19(22-17)26-2;1-2-5-14(6-3-1)8-9-15-10-12-21-19(23-15)17-13-22-18-16(17)7-4-11-20-18;1-2-5-14(6-3-1)8-9-18-20-12-10-17(23-18)16-13-22-19-15(16)7-4-11-21-19;1-2-5-14(6-3-1)8-9-15-11-18(23-13-22-15)17-12-21-19-16(17)7-4-10-20-19;1-12-4-6-13(7-5-12)26(24,25)23-10-15(14-3-2-8-20-18(14)23)16-9-17(19)22-11-21-16;1-13(25)23-6-3-7-24(9-8-23)17-10-16(21-12-22-17)15-11-20-18-14(15)4-2-5-19-18;1-10-4-6-11(7-5-10)20(18,19)17-9-13(15)12-3-2-8-16-14(12)17;12-10-6-11(15-8-14-10)13-7-9-4-2-1-3-5-9;12-11-13-7-6-10(15-11)14-8-9-4-2-1-3-5-9;8-6-4-10-7-5(6)2-1-3-9-7;1-7(10)9-5-2-3-8-4-6-9;1-2-6-3-5-9-7(6)8-4-1;2*8-6-7-4-2-1-3-5-7;2*1-5(2)6(3,4)9-7-8-5;1-9-5-7-3-2-4(6)8-5;2*5-3-1-4(6)8-2-7-3;1-2/h6-13H,1-5H3;3-12H,1-2H3;3-12H,1-2H3;1-7,10-13H,8-9H2,(H,20,22);1-7,10-13H,8-9H2,(H,21,22);1-7,10-13H,8-9H2,(H,20,21);2-11H,1H3;2,4-5,10-12H,3,6-9H2,1H3,(H,19,20);2-9H,1H3;1-6,8H,7H2,(H,13,14,15);1-7H,8H2,(H,13,14,15);1-4H,(H,9,10);8H,2-6H2,1H3;1-5H,(H,8,9);2*1-5H,6,8H2;2*1-4H3;2-3H,1H3;2*1-2H;2H,1H3
InChIKeyZKPGNUKDAXNWPD-UHFFFAOYSA-N
MW5052.47 g/mol
LogP48.38
Rot. Bonds39

About CID 158689247

CID 158689247 (PubChem CID 158689247) has the molecular formula C248H247B3Br2Cl8N54O21S8 and a molecular weight of 5052.47 g/mol.

Molecular Properties

Compound NameCID 158689247
PubChem CID158689247
Molecular FormulaC248H247B3Br2Cl8N54O21S8
Molecular Weight5052.47 g/mol
Exact Mass5043.38
IUPAC Name—
SMILESBrc1c[nH]c2ncccc12.CC(=O)N1CCCN(c2cc(-c3c[nH]c4ncccc34)ncn2)CC1.CC(=O)N1CCCNCC1.CC1(C)O[B]OC1(C)C.CC1(C)O[B]OC1(C)C.CO.CSc1nccc(-c2cn(S(=O)(=O)c3ccc(C)cc3)c3ncccc23)n1.CSc1nccc(Cl)n1.Cc1ccc(S(=O)(=O)n2cc(-c3cc(Cl)ncn3)c3cccnc32)cc1.Cc1ccc(S(=O)(=O)n2cc(-c3ccnc(S(C)(=O)=O)n3)c3cccnc32)cc1.Cc1ccc(S(=O)(=O)n2cc(B3OC(C)(C)C(C)(C)O3)c3cccnc32)cc1.Cc1ccc(S(=O)(=O)n2cc(Br)c3cccnc32)cc1.Clc1cc(Cl)ncn1.Clc1cc(Cl)ncn1.Clc1cc(NCc2ccccc2)ncn1.Clc1nccc(NCc2ccccc2)n1.NCc1ccccc1.NCc1ccccc1.c1ccc(CCc2cc(-c3c[nH]c4ncccc34)ncn2)cc1.c1ccc(CCc2ccnc(-c3c[nH]c4ncccc34)n2)cc1.c1ccc(CCc2nccc(-c3c[nH]c4ncccc34)n2)cc1.c1cnc2[nH]ccc2c1
InChIInChI=1S/C20H23BN2O4S.C19H16N4O4S2.C19H16N4O2S2.3C19H16N4.C18H13ClN4O2S.C18H20N6O.C14H11BrN2O2S.2C11H10ClN3.C7H5BrN2.C7H14N2O.C7H6N2.2C7H9N.2C6H12BO2.C5H5ClN2S.2C4H2Cl2N2.CH4O/c1-14-8-10-15(11-9-14)28(24,25)23-13-17(16-7-6-12-22-18(16)23)21-26-19(2,3)20(4,5)27-21;1-13-5-7-14(8-6-13)29(26,27)23-12-16(15-4-3-10-20-18(15)23)17-9-11-21-19(22-17)28(2,24)25;1-13-5-7-14(8-6-13)27(24,25)23-12-16(15-4-3-10-20-18(15)23)17-9-11-21-19(22-17)26-2;1-2-5-14(6-3-1)8-9-15-10-12-21-19(23-15)17-13-22-18-16(17)7-4-11-20-18;1-2-5-14(6-3-1)8-9-18-20-12-10-17(23-18)16-13-22-19-15(16)7-4-11-21-19;1-2-5-14(6-3-1)8-9-15-11-18(23-13-22-15)17-12-21-19-16(17)7-4-10-20-19;1-12-4-6-13(7-5-12)26(24,25)23-10-15(14-3-2-8-20-18(14)23)16-9-17(19)22-11-21-16;1-13(25)23-6-3-7-24(9-8-23)17-10-16(21-12-22-17)15-11-20-18-14(15)4-2-5-19-18;1-10-4-6-11(7-5-10)20(18,19)17-9-13(15)12-3-2-8-16-14(12)17;12-10-6-11(15-8-14-10)13-7-9-4-2-1-3-5-9;12-11-13-7-6-10(15-11)14-8-9-4-2-1-3-5-9;8-6-4-10-7-5(6)2-1-3-9-7;1-7(10)9-5-2-3-8-4-6-9;1-2-6-3-5-9-7(6)8-4-1;2*8-6-7-4-2-1-3-5-7;2*1-5(2)6(3,4)9-7-8-5;1-9-5-7-3-2-4(6)8-5;2*5-3-1-4(6)8-2-7-3;1-2/h6-13H,1-5H3;3-12H,1-2H3;3-12H,1-2H3;1-7,10-13H,8-9H2,(H,20,22);1-7,10-13H,8-9H2,(H,21,22);1-7,10-13H,8-9H2,(H,20,21);2-11H,1H3;2,4-5,10-12H,3,6-9H2,1H3,(H,19,20);2-9H,1H3;1-6,8H,7H2,(H,13,14,15);1-7H,8H2,(H,13,14,15);1-4H,(H,9,10);8H,2-6H2,1H3;1-5H,(H,8,9);2*1-5H,6,8H2;2*1-4H3;2-3H,1H3;2*1-2H;2H,1H3
InChIKeyZKPGNUKDAXNWPD-UHFFFAOYSA-N
XLogP48.38
TPSA982.98 Ų
H-Bond Donors12
H-Bond Acceptors69
Rotatable Bonds39
Heavy Atoms344
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5005052.47
LogP ≤ 548.38
H-Bond Donors ≤ 512
H-Bond Acceptors ≤ 1069

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Frequently Asked Questions

What is the IUPAC name of CID 158689247?
The IUPAC name of CID 158689247 (CID 158689247) is not available.
What is the SMILES notation for CID 158689247?
The canonical SMILES for CID 158689247 is Brc1c[nH]c2ncccc12.CC(=O)N1CCCN(c2cc(-c3c[nH]c4ncccc34)ncn2)CC1.CC(=O)N1CCCNCC1.CC1(C)O[B]OC1(C)C.CC1(C)O[B]OC1(C)C.CO.CSc1nccc(-c2cn(S(=O)(=O)c3ccc(C)cc3)c3ncccc23)n1.CSc1nccc(Cl)n1.Cc1ccc(S(=O)(=O)n2cc(-c3cc(Cl)ncn3)c3cccnc32)cc1.Cc1ccc(S(=O)(=O)n2cc(-c3ccnc(S(C)(=O)=O)n3)c3cccnc32)cc1.Cc1ccc(S(=O)(=O)n2cc(B3OC(C)(C)C(C)(C)O3)c3cccnc32)cc1.Cc1ccc(S(=O)(=O)n2cc(Br)c3cccnc32)cc1.Clc1cc(Cl)ncn1.Clc1cc(Cl)ncn1.Clc1cc(NCc2ccccc2)ncn1.Clc1nccc(NCc2ccccc2)n1.NCc1ccccc1.NCc1ccccc1.c1ccc(CCc2cc(-c3c[nH]c4ncccc34)ncn2)cc1.c1ccc(CCc2ccnc(-c3c[nH]c4ncccc34)n2)cc1.c1ccc(CCc2nccc(-c3c[nH]c4ncccc34)n2)cc1.c1cnc2[nH]ccc2c1.
What is the InChIKey of CID 158689247?
The InChIKey is ZKPGNUKDAXNWPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23BN2O4S.C19H16N4O4S2.C19H16N4O2S2.3C19H16N4.C18H13ClN4O2S.C18H20N6O.C14H11BrN2O2S.2C11H10ClN3.C7H5BrN2.C7H14N2O.C7H6N2.2C7H9N.2C6H12BO2.C5H5ClN2S.2C4H2Cl2N2.CH4O/c1-14-8-10-15(11-9-14)28(24,25)23-13-17(16-7-6-12-22-18(16)23)21-26-19(2,3)20(4,5)27-21;1-13-5-7-14(8-6-13)29(26,27)23-12-16(15-4-3-10-20-18(15)23)17-9-11-21-19(22-17)28(2,24)25;1-13-5-7-14(8-6-13)27(24,25)23-12-16(15-4-3-10-20-18(15)23)17-9-11-21-19(22-17)26-2;1-2-5-14(6-3-1)8-9-15-10-12-21-19(23-15)17-13-22-18-16(17)7-4-11-20-18;1-2-5-14(6-3-1)8-9-18-20-12-10-17(23-18)16-13-22-19-15(16)7-4-11-21-19;1-2-5-14(6-3-1)8-9-15-11-18(23-13-22-15)17-12-21-19-16(17)7-4-10-20-19;1-12-4-6-13(7-5-12)26(24,25)23-10-15(14-3-2-8-20-18(14)23)16-9-17(19)22-11-21-16;1-13(25)23-6-3-7-24(9-8-23)17-10-16(21-12-22-17)15-11-20-18-14(15)4-2-5-19-18;1-10-4-6-11(7-5-10)20(18,19)17-9-13(15)12-3-2-8-16-14(12)17;12-10-6-11(15-8-14-10)13-7-9-4-2-1-3-5-9;12-11-13-7-6-10(15-11)14-8-9-4-2-1-3-5-9;8-6-4-10-7-5(6)2-1-3-9-7;1-7(10)9-5-2-3-8-4-6-9;1-2-6-3-5-9-7(6)8-4-1;2*8-6-7-4-2-1-3-5-7;2*1-5(2)6(3,4)9-7-8-5;1-9-5-7-3-2-4(6)8-5;2*5-3-1-4(6)8-2-7-3;1-2/h6-13H,1-5H3;3-12H,1-2H3;3-12H,1-2H3;1-7,10-13H,8-9H2,(H,20,22);1-7,10-13H,8-9H2,(H,21,22);1-7,10-13H,8-9H2,(H,20,21);2-11H,1H3;2,4-5,10-12H,3,6-9H2,1H3,(H,19,20);2-9H,1H3;1-6,8H,7H2,(H,13,14,15);1-7H,8H2,(H,13,14,15);1-4H,(H,9,10);8H,2-6H2,1H3;1-5H,(H,8,9);2*1-5H,6,8H2;2*1-4H3;2-3H,1H3;2*1-2H;2H,1H3.
What are the key properties of CID 158689247?
CID 158689247 has a molecular weight of 5052.47 g/mol, XLogP of 48.38, 39 rotatable bonds, 12 hydrogen bond donors, and 69 hydrogen bond acceptors.
Where does this data come from?
All data for CID 158689247 is sourced from PubChem (CID 158689247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).