CID 161188693

C52H61BBr4N9O7 — CID 161188693

IUPAC—
SMILESC1CCOC1.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.C4H8O.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;1-2-4-5-3-1;;;/h3-10H,1-2H3;1-2,4H,3H2;4-7H,1-3H3;1-3H,9H2,(H2,10,11);1-3H,4,9-10H2;1-4H2;;1H3;1H2
InChIKeyMJHSPWUOULXKDO-UHFFFAOYSA-N
MW1254.54 g/mol
LogP9.95
Rot. Bonds6

About CID 161188693

CID 161188693 (PubChem CID 161188693) has the molecular formula C52H61BBr4N9O7 and a molecular weight of 1254.54 g/mol.

Molecular Properties

Compound NameCID 161188693
PubChem CID161188693
Molecular FormulaC52H61BBr4N9O7
Molecular Weight1254.54 g/mol
Exact Mass1250.15
IUPAC Name—
SMILESC1CCOC1.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.C4H8O.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;1-2-4-5-3-1;;;/h3-10H,1-2H3;1-2,4H,3H2;4-7H,1-3H3;1-3H,9H2,(H2,10,11);1-3H,4,9-10H2;1-4H2;;1H3;1H2
InChIKeyMJHSPWUOULXKDO-UHFFFAOYSA-N
XLogP9.95
TPSA281.74 Ų
H-Bond Donors5
H-Bond Acceptors14
Rotatable Bonds6
Heavy Atoms73
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001254.54
LogP ≤ 59.95
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1014

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 161188693?
The IUPAC name of CID 161188693 (CID 161188693) is not available.
What is the SMILES notation for CID 161188693?
The canonical SMILES for CID 161188693 is C1CCOC1.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 161188693?
The InChIKey is MJHSPWUOULXKDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14BrN3.C9H5BrO3.C9H13NO.C7H7BrN2O.C7H9BrN2.C4H8O.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;1-2-4-5-3-1;;;/h3-10H,1-2H3;1-2,4H,3H2;4-7H,1-3H3;1-3H,9H2,(H2,10,11);1-3H,4,9-10H2;1-4H2;;1H3;1H2.
What are the key properties of CID 161188693?
CID 161188693 has a molecular weight of 1254.54 g/mol, XLogP of 9.95, 6 rotatable bonds, 5 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for CID 161188693 is sourced from PubChem (CID 161188693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).