CID 159743244

C66H68BBrCl3N9O11 — CID 159743244

IUPAC—
SMILESCN1C(=O)C2(CC3(CCCOC3)Oc3ccc(Br)cc32)N=C1N.CN1C(=O)[C@@]2(C[C@@]3(CCCOC3)Oc3ccc(-c4cccc(Cl)c4)cc32)N=C1N.CN1C(=O)[C@@]2(C[C@]3(CCCOC3)Oc3ccc(-c4cccc(Cl)c4)cc32)N=C1N.OB(O)c1cccc(Cl)c1
InChIInChI=1S/2C22H22ClN3O3.C16H18BrN3O3.C6H6BClO2/c2*1-26-19(27)22(25-20(26)24)12-21(8-3-9-28-13-21)29-18-7-6-15(11-17(18)22)14-4-2-5-16(23)10-14;1-20-13(21)16(19-14(20)18)8-15(5-2-6-22-9-15)23-12-4-3-10(17)7-11(12)16;8-6-3-1-2-5(4-6)7(9)10/h2*2,4-7,10-11H,3,8-9,12-13H2,1H3,(H2,24,25);3-4,7H,2,5-6,8-9H2,1H3,(H2,18,19);1-4,9-10H/t21-,22+;21-,22-;;/m10../s1
InChIKeyNCSKEVCPKTXDKN-AALKNBQGSA-N
MW1360.40 g/mol
LogP8.42
Rot. Bonds3

About CID 159743244

CID 159743244 (PubChem CID 159743244) has the molecular formula C66H68BBrCl3N9O11 and a molecular weight of 1360.40 g/mol.

Molecular Properties

Compound NameCID 159743244
PubChem CID159743244
Molecular FormulaC66H68BBrCl3N9O11
Molecular Weight1360.40 g/mol
Exact Mass1357.34
IUPAC Name—
SMILESCN1C(=O)C2(CC3(CCCOC3)Oc3ccc(Br)cc32)N=C1N.CN1C(=O)[C@@]2(C[C@@]3(CCCOC3)Oc3ccc(-c4cccc(Cl)c4)cc32)N=C1N.CN1C(=O)[C@@]2(C[C@]3(CCCOC3)Oc3ccc(-c4cccc(Cl)c4)cc32)N=C1N.OB(O)c1cccc(Cl)c1
InChIInChI=1S/2C22H22ClN3O3.C16H18BrN3O3.C6H6BClO2/c2*1-26-19(27)22(25-20(26)24)12-21(8-3-9-28-13-21)29-18-7-6-15(11-17(18)22)14-4-2-5-16(23)10-14;1-20-13(21)16(19-14(20)18)8-15(5-2-6-22-9-15)23-12-4-3-10(17)7-11(12)16;8-6-3-1-2-5(4-6)7(9)10/h2*2,4-7,10-11H,3,8-9,12-13H2,1H3,(H2,24,25);3-4,7H,2,5-6,8-9H2,1H3,(H2,18,19);1-4,9-10H/t21-,22+;21-,22-;;/m10../s1
InChIKeyNCSKEVCPKTXDKN-AALKNBQGSA-N
XLogP8.42
TPSA271.91 Ų
H-Bond Donors5
H-Bond Acceptors17
Rotatable Bonds3
Heavy Atoms91
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001360.40
LogP ≤ 58.42
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1017

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of CID 159743244?
The IUPAC name of CID 159743244 (CID 159743244) is not available.
What is the SMILES notation for CID 159743244?
The canonical SMILES for CID 159743244 is CN1C(=O)C2(CC3(CCCOC3)Oc3ccc(Br)cc32)N=C1N.CN1C(=O)[C@@]2(C[C@@]3(CCCOC3)Oc3ccc(-c4cccc(Cl)c4)cc32)N=C1N.CN1C(=O)[C@@]2(C[C@]3(CCCOC3)Oc3ccc(-c4cccc(Cl)c4)cc32)N=C1N.OB(O)c1cccc(Cl)c1.
What is the InChIKey of CID 159743244?
The InChIKey is NCSKEVCPKTXDKN-AALKNBQGSA-N. The full InChI is InChI=1S/2C22H22ClN3O3.C16H18BrN3O3.C6H6BClO2/c2*1-26-19(27)22(25-20(26)24)12-21(8-3-9-28-13-21)29-18-7-6-15(11-17(18)22)14-4-2-5-16(23)10-14;1-20-13(21)16(19-14(20)18)8-15(5-2-6-22-9-15)23-12-4-3-10(17)7-11(12)16;8-6-3-1-2-5(4-6)7(9)10/h2*2,4-7,10-11H,3,8-9,12-13H2,1H3,(H2,24,25);3-4,7H,2,5-6,8-9H2,1H3,(H2,18,19);1-4,9-10H/t21-,22+;21-,22-;;/m10../s1.
What are the key properties of CID 159743244?
CID 159743244 has a molecular weight of 1360.40 g/mol, XLogP of 8.42, 3 rotatable bonds, 5 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for CID 159743244 is sourced from PubChem (CID 159743244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).