CID 159346337

C99H118BBr5ClN17O12 — CID 159346337

IUPAC—
SMILESCC(C)(C)Nc1nc2c(Br)cccc2c(=O)n1C1CCC1.CC(C)(O)C(C)(C)O.C[C@H]1NC(=O)c2cc(-c3cccc4c(=O)n(C5CCC5)c(NC(C)(C)C)nc34)[nH]c21.NC1CCC1.Nc1c(Br)cccc1C(=O)NC1CCC1.Nc1c(Br)cccc1C(=O)O.O=c1[nH]c2c(Br)cccc2c(=O)n1C1CCC1.O=c1c2cccc(Br)c2nc(Cl)n1C1CCC1.[B]c1cc2c([nH]1)[C@@H](C)CC2=O
InChIInChI=1S/C23H27N5O2.C16H20BrN3O.C12H10BrClN2O.C12H11BrN2O2.C11H13BrN2O.C8H8BNO.C7H6BrNO2.C6H14O2.C4H9N/c1-12-18-16(20(29)24-12)11-17(25-18)14-9-6-10-15-19(14)26-22(27-23(2,3)4)28(21(15)30)13-7-5-8-13;1-16(2,3)19-15-18-13-11(8-5-9-12(13)17)14(21)20(15)10-6-4-7-10;13-9-6-2-5-8-10(9)15-12(14)16(11(8)17)7-3-1-4-7;13-9-6-2-5-8-10(9)14-12(17)15(11(8)16)7-3-1-4-7;12-9-6-2-5-8(10(9)13)11(15)14-7-3-1-4-7;1-4-2-6(11)5-3-7(9)10-8(4)5;8-5-3-1-2-4(6(5)9)7(10)11;1-5(2,7)6(3,4)8;5-4-2-1-3-4/h6,9-13,25H,5,7-8H2,1-4H3,(H,24,29)(H,26,27);5,8-10H,4,6-7H2,1-3H3,(H,18,19);2,5-7H,1,3-4H2;2,5-7H,1,3-4H2,(H,14,17);2,5-7H,1,3-4,13H2,(H,14,15);3-4,10H,2H2,1H3;1-3H,9H2,(H,10,11);7-8H,1-4H3;4H,1-3,5H2/t12-;;;;;4-;;;/m1....0.../s1
InChIKeyHEWCOMOBSJRCGW-IOMLVWNOSA-N
MW2183.92 g/mol
LogP19.51
Rot. Bonds11

About CID 159346337

CID 159346337 (PubChem CID 159346337) has the molecular formula C99H118BBr5ClN17O12 and a molecular weight of 2183.92 g/mol.

Molecular Properties

Compound NameCID 159346337
PubChem CID159346337
Molecular FormulaC99H118BBr5ClN17O12
Molecular Weight2183.92 g/mol
Exact Mass2177.48
IUPAC Name—
SMILESCC(C)(C)Nc1nc2c(Br)cccc2c(=O)n1C1CCC1.CC(C)(O)C(C)(C)O.C[C@H]1NC(=O)c2cc(-c3cccc4c(=O)n(C5CCC5)c(NC(C)(C)C)nc34)[nH]c21.NC1CCC1.Nc1c(Br)cccc1C(=O)NC1CCC1.Nc1c(Br)cccc1C(=O)O.O=c1[nH]c2c(Br)cccc2c(=O)n1C1CCC1.O=c1c2cccc(Br)c2nc(Cl)n1C1CCC1.[B]c1cc2c([nH]1)[C@@H](C)CC2=O
InChIInChI=1S/C23H27N5O2.C16H20BrN3O.C12H10BrClN2O.C12H11BrN2O2.C11H13BrN2O.C8H8BNO.C7H6BrNO2.C6H14O2.C4H9N/c1-12-18-16(20(29)24-12)11-17(25-18)14-9-6-10-15-19(14)26-22(27-23(2,3)4)28(21(15)30)13-7-5-8-13;1-16(2,3)19-15-18-13-11(8-5-9-12(13)17)14(21)20(15)10-6-4-7-10;13-9-6-2-5-8-10(9)15-12(14)16(11(8)17)7-3-1-4-7;13-9-6-2-5-8-10(9)14-12(17)15(11(8)16)7-3-1-4-7;12-9-6-2-5-8(10(9)13)11(15)14-7-3-1-4-7;1-4-2-6(11)5-3-7(9)10-8(4)5;8-5-3-1-2-4(6(5)9)7(10)11;1-5(2,7)6(3,4)8;5-4-2-1-3-4/h6,9-13,25H,5,7-8H2,1-4H3,(H,24,29)(H,26,27);5,8-10H,4,6-7H2,1-3H3,(H,18,19);2,5-7H,1,3-4H2;2,5-7H,1,3-4H2,(H,14,17);2,5-7H,1,3-4,13H2,(H,14,15);3-4,10H,2H2,1H3;1-3H,9H2,(H,10,11);7-8H,1-4H3;4H,1-3,5H2/t12-;;;;;4-;;;/m1....0.../s1
InChIKeyHEWCOMOBSJRCGW-IOMLVWNOSA-N
XLogP19.51
TPSA446.26 Ų
H-Bond Donors13
H-Bond Acceptors23
Rotatable Bonds11
Heavy Atoms135
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002183.92
LogP ≤ 519.51
H-Bond Donors ≤ 513
H-Bond Acceptors ≤ 1023

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of CID 159346337?
The IUPAC name of CID 159346337 (CID 159346337) is not available.
What is the SMILES notation for CID 159346337?
The canonical SMILES for CID 159346337 is CC(C)(C)Nc1nc2c(Br)cccc2c(=O)n1C1CCC1.CC(C)(O)C(C)(C)O.C[C@H]1NC(=O)c2cc(-c3cccc4c(=O)n(C5CCC5)c(NC(C)(C)C)nc34)[nH]c21.NC1CCC1.Nc1c(Br)cccc1C(=O)NC1CCC1.Nc1c(Br)cccc1C(=O)O.O=c1[nH]c2c(Br)cccc2c(=O)n1C1CCC1.O=c1c2cccc(Br)c2nc(Cl)n1C1CCC1.[B]c1cc2c([nH]1)[C@@H](C)CC2=O.
What is the InChIKey of CID 159346337?
The InChIKey is HEWCOMOBSJRCGW-IOMLVWNOSA-N. The full InChI is InChI=1S/C23H27N5O2.C16H20BrN3O.C12H10BrClN2O.C12H11BrN2O2.C11H13BrN2O.C8H8BNO.C7H6BrNO2.C6H14O2.C4H9N/c1-12-18-16(20(29)24-12)11-17(25-18)14-9-6-10-15-19(14)26-22(27-23(2,3)4)28(21(15)30)13-7-5-8-13;1-16(2,3)19-15-18-13-11(8-5-9-12(13)17)14(21)20(15)10-6-4-7-10;13-9-6-2-5-8-10(9)15-12(14)16(11(8)17)7-3-1-4-7;13-9-6-2-5-8-10(9)14-12(17)15(11(8)16)7-3-1-4-7;12-9-6-2-5-8(10(9)13)11(15)14-7-3-1-4-7;1-4-2-6(11)5-3-7(9)10-8(4)5;8-5-3-1-2-4(6(5)9)7(10)11;1-5(2,7)6(3,4)8;5-4-2-1-3-4/h6,9-13,25H,5,7-8H2,1-4H3,(H,24,29)(H,26,27);5,8-10H,4,6-7H2,1-3H3,(H,18,19);2,5-7H,1,3-4H2;2,5-7H,1,3-4H2,(H,14,17);2,5-7H,1,3-4,13H2,(H,14,15);3-4,10H,2H2,1H3;1-3H,9H2,(H,10,11);7-8H,1-4H3;4H,1-3,5H2/t12-;;;;;4-;;;/m1....0.../s1.
What are the key properties of CID 159346337?
CID 159346337 has a molecular weight of 2183.92 g/mol, XLogP of 19.51, 11 rotatable bonds, 13 hydrogen bond donors, and 23 hydrogen bond acceptors.
Where does this data come from?
All data for CID 159346337 is sourced from PubChem (CID 159346337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).