CID 157209079

C101H97BBr6ClN16O19S3 — CID 157209079

IUPAC—
SMILESBrc1cc2cccnc2[nH]1.CC(C)(C)OC(=O)Oc1ccc2cc(Br)n(C(=O)OC(C)(C)C)c2n1.CC(C)(C)OC(=O)n1c(Br)cc2ccc(=O)[nH]c21.CC(C)Oc1ccc(O[B]O)cc1.Cc1ccc(S(=O)(=O)Cl)cc1.Cc1ccc(S(=O)(=O)n2c(Br)cc3cccnc32)cc1.Cc1ccc(S(=O)(=O)n2ccc3cccnc32)cc1.O=c1ccc2cc(Br)[nH]c2[nH]1.On1cccc2cc(Br)nc1-2.c1cnc2[nH]ccc2c1
InChIInChI=1S/C17H21BrN2O5.C14H11BrN2O2S.C14H12N2O2S.C12H13BrN2O3.C9H12BO3.2C7H5BrN2O.C7H5BrN2.C7H7ClO2S.C7H6N2/c1-16(2,3)24-14(21)20-11(18)9-10-7-8-12(19-13(10)20)23-15(22)25-17(4,5)6;1-10-4-6-12(7-5-10)20(18,19)17-13(15)9-11-3-2-8-16-14(11)17;1-11-4-6-13(7-5-11)19(17,18)16-10-8-12-3-2-9-15-14(12)16;1-12(2,3)18-11(17)15-8(13)6-7-4-5-9(16)14-10(7)15;1-7(2)12-8-3-5-9(6-4-8)13-10-11;8-5-3-4-1-2-6(11)10-7(4)9-5;8-6-4-5-2-1-3-10(11)7(5)9-6;8-6-4-5-2-1-3-9-7(5)10-6;1-6-2-4-7(5-3-6)11(8,9)10;1-2-6-3-5-9-7(6)8-4-1/h7-9H,1-6H3;2-9H,1H3;2-10H,1H3;4-6H,1-3H3,(H,14,16);3-7,11H,1-2H3;1-3H,(H2,9,10,11);1-4,11H;1-4H,(H,9,10);2-5H,1H3;1-5H,(H,8,9)
InChIKeyLQGMNRRFWPSKKN-UHFFFAOYSA-N
MW2460.87 g/mol
LogP24.49
Rot. Bonds10

About CID 157209079

CID 157209079 (PubChem CID 157209079) has the molecular formula C101H97BBr6ClN16O19S3 and a molecular weight of 2460.87 g/mol.

Molecular Properties

Compound NameCID 157209079
PubChem CID157209079
Molecular FormulaC101H97BBr6ClN16O19S3
Molecular Weight2460.87 g/mol
Exact Mass2453.12
IUPAC Name—
SMILESBrc1cc2cccnc2[nH]1.CC(C)(C)OC(=O)Oc1ccc2cc(Br)n(C(=O)OC(C)(C)C)c2n1.CC(C)(C)OC(=O)n1c(Br)cc2ccc(=O)[nH]c21.CC(C)Oc1ccc(O[B]O)cc1.Cc1ccc(S(=O)(=O)Cl)cc1.Cc1ccc(S(=O)(=O)n2c(Br)cc3cccnc32)cc1.Cc1ccc(S(=O)(=O)n2ccc3cccnc32)cc1.O=c1ccc2cc(Br)[nH]c2[nH]1.On1cccc2cc(Br)nc1-2.c1cnc2[nH]ccc2c1
InChIInChI=1S/C17H21BrN2O5.C14H11BrN2O2S.C14H12N2O2S.C12H13BrN2O3.C9H12BO3.2C7H5BrN2O.C7H5BrN2.C7H7ClO2S.C7H6N2/c1-16(2,3)24-14(21)20-11(18)9-10-7-8-12(19-13(10)20)23-15(22)25-17(4,5)6;1-10-4-6-12(7-5-10)20(18,19)17-13(15)9-11-3-2-8-16-14(11)17;1-11-4-6-13(7-5-11)19(17,18)16-10-8-12-3-2-9-15-14(12)16;1-12(2,3)18-11(17)15-8(13)6-7-4-5-9(16)14-10(7)15;1-7(2)12-8-3-5-9(6-4-8)13-10-11;8-5-3-4-1-2-6(11)10-7(4)9-5;8-6-4-5-2-1-3-10(11)7(5)9-6;8-6-4-5-2-1-3-9-7(5)10-6;1-6-2-4-7(5-3-6)11(8,9)10;1-2-6-3-5-9-7(6)8-4-1/h7-9H,1-6H3;2-9H,1H3;2-10H,1H3;4-6H,1-3H3,(H,14,16);3-7,11H,1-2H3;1-3H,(H2,9,10,11);1-4,11H;1-4H,(H,9,10);2-5H,1H3;1-5H,(H,8,9)
InChIKeyLQGMNRRFWPSKKN-UHFFFAOYSA-N
XLogP24.49
TPSA464.55 Ų
H-Bond Donors7
H-Bond Acceptors30
Rotatable Bonds10
Heavy Atoms147
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002460.87
LogP ≤ 524.49
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1030

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'N-hydroxyl_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of CID 157209079?
The IUPAC name of CID 157209079 (CID 157209079) is not available.
What is the SMILES notation for CID 157209079?
The canonical SMILES for CID 157209079 is Brc1cc2cccnc2[nH]1.CC(C)(C)OC(=O)Oc1ccc2cc(Br)n(C(=O)OC(C)(C)C)c2n1.CC(C)(C)OC(=O)n1c(Br)cc2ccc(=O)[nH]c21.CC(C)Oc1ccc(O[B]O)cc1.Cc1ccc(S(=O)(=O)Cl)cc1.Cc1ccc(S(=O)(=O)n2c(Br)cc3cccnc32)cc1.Cc1ccc(S(=O)(=O)n2ccc3cccnc32)cc1.O=c1ccc2cc(Br)[nH]c2[nH]1.On1cccc2cc(Br)nc1-2.c1cnc2[nH]ccc2c1.
What is the InChIKey of CID 157209079?
The InChIKey is LQGMNRRFWPSKKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21BrN2O5.C14H11BrN2O2S.C14H12N2O2S.C12H13BrN2O3.C9H12BO3.2C7H5BrN2O.C7H5BrN2.C7H7ClO2S.C7H6N2/c1-16(2,3)24-14(21)20-11(18)9-10-7-8-12(19-13(10)20)23-15(22)25-17(4,5)6;1-10-4-6-12(7-5-10)20(18,19)17-13(15)9-11-3-2-8-16-14(11)17;1-11-4-6-13(7-5-11)19(17,18)16-10-8-12-3-2-9-15-14(12)16;1-12(2,3)18-11(17)15-8(13)6-7-4-5-9(16)14-10(7)15;1-7(2)12-8-3-5-9(6-4-8)13-10-11;8-5-3-4-1-2-6(11)10-7(4)9-5;8-6-4-5-2-1-3-10(11)7(5)9-6;8-6-4-5-2-1-3-9-7(5)10-6;1-6-2-4-7(5-3-6)11(8,9)10;1-2-6-3-5-9-7(6)8-4-1/h7-9H,1-6H3;2-9H,1H3;2-10H,1H3;4-6H,1-3H3,(H,14,16);3-7,11H,1-2H3;1-3H,(H2,9,10,11);1-4,11H;1-4H,(H,9,10);2-5H,1H3;1-5H,(H,8,9).
What are the key properties of CID 157209079?
CID 157209079 has a molecular weight of 2460.87 g/mol, XLogP of 24.49, 10 rotatable bonds, 7 hydrogen bond donors, and 30 hydrogen bond acceptors.
Where does this data come from?
All data for CID 157209079 is sourced from PubChem (CID 157209079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).