CID 157190720

C121H123BBrClF3N19O16S10 — CID 157190720

IUPAC—
SMILESBrc1ccc2cccnc2c1.CC(C)(C)OC(=O)Cn1cc(C(N)=O)c2cc(-c3ccc4cccnc4c3)ccc21.CC(C)(C)OC(=O)Cn1cc(C(N)=O)c2cc(B3OC(C)(C)C(C)(C)O3)ccc21.Cc1cccc(NC(=O)[C@@H]2C3CCC(C3)N2C(=O)Cn2cc(C(N)=O)c3cc(-c4ccc5cccnc5c4)ccc32)n1.Cc1cccc(NC(=O)[C@H]2NC3CCC2C3)n1.Cl.NC(=O)c1cn(CC(=O)O)c2ccc(-c3cnc4cccnc4c3)cc12.O=CC(F)(F)F.S.S=S.S=S=S.S=S=S=S
InChIInChI=1S/C33H30N6O3.C24H23N3O3.C21H29BN2O5.C19H14N4O3.C13H17N3O.C9H6BrN.C2HF3O.ClH.S4.S3.S2.H2S/c1-19-4-2-6-29(36-19)37-33(42)31-23-9-11-24(14-23)39(31)30(40)18-38-17-26(32(34)41)25-15-21(10-12-28(25)38)22-8-7-20-5-3-13-35-27(20)16-22;1-24(2,3)30-22(28)14-27-13-19(23(25)29)18-11-16(8-9-21(18)27)17-7-6-15-5-4-10-26-20(15)12-17;1-19(2,3)27-17(25)12-24-11-15(18(23)26)14-10-13(8-9-16(14)24)22-28-20(4,5)21(6,7)29-22;20-19(26)14-9-23(10-18(24)25)17-4-3-11(6-13(14)17)12-7-16-15(22-8-12)2-1-5-21-16;1-8-3-2-4-11(14-8)16-13(17)12-9-5-6-10(7-9)15-12;10-8-4-3-7-2-1-5-11-9(7)6-8;3-2(4,5)1-6;;1-3-4-2;1-3-2;1-2;/h2-8,10,12-13,15-17,23-24,31H,9,11,14,18H2,1H3,(H2,34,41)(H,36,37,42);4-13H,14H2,1-3H3,(H2,25,29);8-11H,12H2,1-7H3,(H2,23,26);1-9H,10H2,(H2,20,26)(H,24,25);2-4,9-10,12,15H,5-7H2,1H3,(H,14,16,17);1-6H;1H;1H;;;;1H2/t23?,24?,31-;;;;9?,10?,12-;;;;;;;/m0...0......./s1
InChIKeyWLFGLJGQQOZSPP-ZTPJEALXSA-N
MW2603.26 g/mol
LogP19.52
Rot. Bonds20

About CID 157190720

CID 157190720 (PubChem CID 157190720) has the molecular formula C121H123BBrClF3N19O16S10 and a molecular weight of 2603.26 g/mol.

Molecular Properties

Compound NameCID 157190720
PubChem CID157190720
Molecular FormulaC121H123BBrClF3N19O16S10
Molecular Weight2603.26 g/mol
Exact Mass2599.55
IUPAC Name—
SMILESBrc1ccc2cccnc2c1.CC(C)(C)OC(=O)Cn1cc(C(N)=O)c2cc(-c3ccc4cccnc4c3)ccc21.CC(C)(C)OC(=O)Cn1cc(C(N)=O)c2cc(B3OC(C)(C)C(C)(C)O3)ccc21.Cc1cccc(NC(=O)[C@@H]2C3CCC(C3)N2C(=O)Cn2cc(C(N)=O)c3cc(-c4ccc5cccnc5c4)ccc32)n1.Cc1cccc(NC(=O)[C@H]2NC3CCC2C3)n1.Cl.NC(=O)c1cn(CC(=O)O)c2ccc(-c3cnc4cccnc4c3)cc12.O=CC(F)(F)F.S.S=S.S=S=S.S=S=S=S
InChIInChI=1S/C33H30N6O3.C24H23N3O3.C21H29BN2O5.C19H14N4O3.C13H17N3O.C9H6BrN.C2HF3O.ClH.S4.S3.S2.H2S/c1-19-4-2-6-29(36-19)37-33(42)31-23-9-11-24(14-23)39(31)30(40)18-38-17-26(32(34)41)25-15-21(10-12-28(25)38)22-8-7-20-5-3-13-35-27(20)16-22;1-24(2,3)30-22(28)14-27-13-19(23(25)29)18-11-16(8-9-21(18)27)17-7-6-15-5-4-10-26-20(15)12-17;1-19(2,3)27-17(25)12-24-11-15(18(23)26)14-10-13(8-9-16(14)24)22-28-20(4,5)21(6,7)29-22;20-19(26)14-9-23(10-18(24)25)17-4-3-11(6-13(14)17)12-7-16-15(22-8-12)2-1-5-21-16;1-8-3-2-4-11(14-8)16-13(17)12-9-5-6-10(7-9)15-12;10-8-4-3-7-2-1-5-11-9(7)6-8;3-2(4,5)1-6;;1-3-4-2;1-3-2;1-2;/h2-8,10,12-13,15-17,23-24,31H,9,11,14,18H2,1H3,(H2,34,41)(H,36,37,42);4-13H,14H2,1-3H3,(H2,25,29);8-11H,12H2,1-7H3,(H2,23,26);1-9H,10H2,(H2,20,26)(H,24,25);2-4,9-10,12,15H,5-7H2,1H3,(H,14,16,17);1-6H;1H;1H;;;;1H2/t23?,24?,31-;;;;9?,10?,12-;;;;;;;/m0...0......./s1
InChIKeyWLFGLJGQQOZSPP-ZTPJEALXSA-N
XLogP19.52
TPSA498.28 Ų
H-Bond Donors8
H-Bond Acceptors33
Rotatable Bonds20
Heavy Atoms172
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002603.26
LogP ≤ 519.52
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1033

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of CID 157190720?
The IUPAC name of CID 157190720 (CID 157190720) is not available.
What is the SMILES notation for CID 157190720?
The canonical SMILES for CID 157190720 is Brc1ccc2cccnc2c1.CC(C)(C)OC(=O)Cn1cc(C(N)=O)c2cc(-c3ccc4cccnc4c3)ccc21.CC(C)(C)OC(=O)Cn1cc(C(N)=O)c2cc(B3OC(C)(C)C(C)(C)O3)ccc21.Cc1cccc(NC(=O)[C@@H]2C3CCC(C3)N2C(=O)Cn2cc(C(N)=O)c3cc(-c4ccc5cccnc5c4)ccc32)n1.Cc1cccc(NC(=O)[C@H]2NC3CCC2C3)n1.Cl.NC(=O)c1cn(CC(=O)O)c2ccc(-c3cnc4cccnc4c3)cc12.O=CC(F)(F)F.S.S=S.S=S=S.S=S=S=S.
What is the InChIKey of CID 157190720?
The InChIKey is WLFGLJGQQOZSPP-ZTPJEALXSA-N. The full InChI is InChI=1S/C33H30N6O3.C24H23N3O3.C21H29BN2O5.C19H14N4O3.C13H17N3O.C9H6BrN.C2HF3O.ClH.S4.S3.S2.H2S/c1-19-4-2-6-29(36-19)37-33(42)31-23-9-11-24(14-23)39(31)30(40)18-38-17-26(32(34)41)25-15-21(10-12-28(25)38)22-8-7-20-5-3-13-35-27(20)16-22;1-24(2,3)30-22(28)14-27-13-19(23(25)29)18-11-16(8-9-21(18)27)17-7-6-15-5-4-10-26-20(15)12-17;1-19(2,3)27-17(25)12-24-11-15(18(23)26)14-10-13(8-9-16(14)24)22-28-20(4,5)21(6,7)29-22;20-19(26)14-9-23(10-18(24)25)17-4-3-11(6-13(14)17)12-7-16-15(22-8-12)2-1-5-21-16;1-8-3-2-4-11(14-8)16-13(17)12-9-5-6-10(7-9)15-12;10-8-4-3-7-2-1-5-11-9(7)6-8;3-2(4,5)1-6;;1-3-4-2;1-3-2;1-2;/h2-8,10,12-13,15-17,23-24,31H,9,11,14,18H2,1H3,(H2,34,41)(H,36,37,42);4-13H,14H2,1-3H3,(H2,25,29);8-11H,12H2,1-7H3,(H2,23,26);1-9H,10H2,(H2,20,26)(H,24,25);2-4,9-10,12,15H,5-7H2,1H3,(H,14,16,17);1-6H;1H;1H;;;;1H2/t23?,24?,31-;;;;9?,10?,12-;;;;;;;/m0...0......./s1.
What are the key properties of CID 157190720?
CID 157190720 has a molecular weight of 2603.26 g/mol, XLogP of 19.52, 20 rotatable bonds, 8 hydrogen bond donors, and 33 hydrogen bond acceptors.
Where does this data come from?
All data for CID 157190720 is sourced from PubChem (CID 157190720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).