CID 159127143

C58H74BBr4N10O9 — CID 159127143

IUPAC—
SMILESC1CCOC1.C1CCOC1.CC(C)O.CN(C)c1ccc(-c2ncc3cc(Br)ccc3n2)cc1.CN(C)c1ccc(C=O)cc1.N.NC(=O)c1cc(Br)ccc1N.NCc1cc(Br)ccc1N.O.O=c1[nH]c2ccc(Br)cc2c(=O)o1.[B]
InChIInChI=1S/C16H14BrN3.C9H11NO.C8H4BrNO3.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;1-10(2)9-5-3-8(7-11)4-6-9;9-4-1-2-6-5(3-4)7(11)13-8(12)10-6;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;3-7H,1-2H3;1-3H,(H,10,12);1-3H,9H2,(H2,10,11);1-3H,4,9-10H2;2*1-4H2;3-4H,1-2H3;;1H3;1H2
InChIKeyAZPNQHDDCAFOSM-UHFFFAOYSA-N
MW1385.72 g/mol
LogP10.49
Rot. Bonds6

About CID 159127143

CID 159127143 (PubChem CID 159127143) has the molecular formula C58H74BBr4N10O9 and a molecular weight of 1385.72 g/mol.

Molecular Properties

Compound NameCID 159127143
PubChem CID159127143
Molecular FormulaC58H74BBr4N10O9
Molecular Weight1385.72 g/mol
Exact Mass1381.25
IUPAC Name—
SMILESC1CCOC1.C1CCOC1.CC(C)O.CN(C)c1ccc(-c2ncc3cc(Br)ccc3n2)cc1.CN(C)c1ccc(C=O)cc1.N.NC(=O)c1cc(Br)ccc1N.NCc1cc(Br)ccc1N.O.O=c1[nH]c2ccc(Br)cc2c(=O)o1.[B]
InChIInChI=1S/C16H14BrN3.C9H11NO.C8H4BrNO3.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;1-10(2)9-5-3-8(7-11)4-6-9;9-4-1-2-6-5(3-4)7(11)13-8(12)10-6;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;3-7H,1-2H3;1-3H,(H,10,12);1-3H,9H2,(H2,10,11);1-3H,4,9-10H2;2*1-4H2;3-4H,1-2H3;;1H3;1H2
InChIKeyAZPNQHDDCAFOSM-UHFFFAOYSA-N
XLogP10.49
TPSA338.74 Ų
H-Bond Donors7
H-Bond Acceptors16
Rotatable Bonds6
Heavy Atoms82
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001385.72
LogP ≤ 510.49
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'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 159127143?
The IUPAC name of CID 159127143 (CID 159127143) is not available.
What is the SMILES notation for CID 159127143?
The canonical SMILES for CID 159127143 is C1CCOC1.C1CCOC1.CC(C)O.CN(C)c1ccc(-c2ncc3cc(Br)ccc3n2)cc1.CN(C)c1ccc(C=O)cc1.N.NC(=O)c1cc(Br)ccc1N.NCc1cc(Br)ccc1N.O.O=c1[nH]c2ccc(Br)cc2c(=O)o1.[B].
What is the InChIKey of CID 159127143?
The InChIKey is AZPNQHDDCAFOSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14BrN3.C9H11NO.C8H4BrNO3.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;1-10(2)9-5-3-8(7-11)4-6-9;9-4-1-2-6-5(3-4)7(11)13-8(12)10-6;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;3-7H,1-2H3;1-3H,(H,10,12);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 159127143?
CID 159127143 has a molecular weight of 1385.72 g/mol, XLogP of 10.49, 6 rotatable bonds, 7 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for CID 159127143 is sourced from PubChem (CID 159127143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).