CID 157147394

C59H77BBr4N9O9 — CID 157147394

IUPAC—
SMILESC1CCOC1.C1CCOC1.CC(C)O.CN(C)c1ccc(-c2ncc3cc(Br)ccc3n2)cc1.COc1ccc(N(C)C)cc1.N.NC(=O)c1cc(Br)ccc1N.NCc1cc(Br)ccc1N.O.O=C1Cc2ccc(Br)cc2C(=O)O1.[B]
InChIInChI=1S/C16H14BrN3.C9H5BrO3.C9H13NO.C7H7BrN2O.C7H9BrN2.2C4H8O.C3H8O.B.H3N.H2O/c1-20(2)14-6-3-11(4-7-14)16-18-10-12-9-13(17)5-8-15(12)19-16;10-6-2-1-5-3-8(11)13-9(12)7(5)4-6;1-10(2)8-4-6-9(11-3)7-5-8;8-4-1-2-6(9)5(3-4)7(10)11;8-6-1-2-7(10)5(3-6)4-9;2*1-2-4-5-3-1;1-3(2)4;;;/h3-10H,1-2H3;1-2,4H,3H2;4-7H,1-3H3;1-3H,9H2,(H2,10,11);1-3H,4,9-10H2;2*1-4H2;3-4H,1-2H3;;1H3;1H2
InChIKeyHLBYXFWMNKNHSC-UHFFFAOYSA-N
MW1386.75 g/mol
LogP11.13
Rot. Bonds6

About CID 157147394

CID 157147394 (PubChem CID 157147394) has the molecular formula C59H77BBr4N9O9 and a molecular weight of 1386.75 g/mol.

Molecular Properties

Compound NameCID 157147394
PubChem CID157147394
Molecular FormulaC59H77BBr4N9O9
Molecular Weight1386.75 g/mol
Exact Mass1382.27
IUPAC Name—
SMILESC1CCOC1.C1CCOC1.CC(C)O.CN(C)c1ccc(-c2ncc3cc(Br)ccc3n2)cc1.COc1ccc(N(C)C)cc1.N.NC(=O)c1cc(Br)ccc1N.NCc1cc(Br)ccc1N.O.O=C1Cc2ccc(Br)cc2C(=O)O1.[B]
InChIInChI=1S/C16H14BrN3.C9H5BrO3.C9H13NO.C7H7BrN2O.C7H9BrN2.2C4H8O.C3H8O.B.H3N.H2O/c1-20(2)14-6-3-11(4-7-14)16-18-10-12-9-13(17)5-8-15(12)19-16;10-6-2-1-5-3-8(11)13-9(12)7(5)4-6;1-10(2)8-4-6-9(11-3)7-5-8;8-4-1-2-6(9)5(3-4)7(10)11;8-6-1-2-7(10)5(3-6)4-9;2*1-2-4-5-3-1;1-3(2)4;;;/h3-10H,1-2H3;1-2,4H,3H2;4-7H,1-3H3;1-3H,9H2,(H2,10,11);1-3H,4,9-10H2;2*1-4H2;3-4H,1-2H3;;1H3;1H2
InChIKeyHLBYXFWMNKNHSC-UHFFFAOYSA-N
XLogP11.13
TPSA311.20 Ų
H-Bond Donors6
H-Bond Acceptors16
Rotatable Bonds6
Heavy Atoms82
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001386.75
LogP ≤ 511.13
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of CID 157147394?
The IUPAC name of CID 157147394 (CID 157147394) is not available.
What is the SMILES notation for CID 157147394?
The canonical SMILES for CID 157147394 is C1CCOC1.C1CCOC1.CC(C)O.CN(C)c1ccc(-c2ncc3cc(Br)ccc3n2)cc1.COc1ccc(N(C)C)cc1.N.NC(=O)c1cc(Br)ccc1N.NCc1cc(Br)ccc1N.O.O=C1Cc2ccc(Br)cc2C(=O)O1.[B].
What is the InChIKey of CID 157147394?
The InChIKey is HLBYXFWMNKNHSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14BrN3.C9H5BrO3.C9H13NO.C7H7BrN2O.C7H9BrN2.2C4H8O.C3H8O.B.H3N.H2O/c1-20(2)14-6-3-11(4-7-14)16-18-10-12-9-13(17)5-8-15(12)19-16;10-6-2-1-5-3-8(11)13-9(12)7(5)4-6;1-10(2)8-4-6-9(11-3)7-5-8;8-4-1-2-6(9)5(3-4)7(10)11;8-6-1-2-7(10)5(3-6)4-9;2*1-2-4-5-3-1;1-3(2)4;;;/h3-10H,1-2H3;1-2,4H,3H2;4-7H,1-3H3;1-3H,9H2,(H2,10,11);1-3H,4,9-10H2;2*1-4H2;3-4H,1-2H3;;1H3;1H2.
What are the key properties of CID 157147394?
CID 157147394 has a molecular weight of 1386.75 g/mol, XLogP of 11.13, 6 rotatable bonds, 6 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for CID 157147394 is sourced from PubChem (CID 157147394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).