CID 167536953

C46H45BBrF2N6O6 — CID 167536953

IUPAC—
SMILESCc1ccc(O[C@H]2CCN(c3ccc(-c4ccc(F)cc4)cc3C(N)=O)C2)nc1.Cc1ccc(O[C@H]2CCN(c3ccc(Br)cc3C(N)=O)C2)nc1.O[B]Oc1ccc(F)cc1
InChIInChI=1S/C23H22FN3O2.C17H18BrN3O2.C6H5BFO2/c1-15-2-9-22(26-13-15)29-19-10-11-27(14-19)21-8-5-17(12-20(21)23(25)28)16-3-6-18(24)7-4-16;1-11-2-5-16(20-9-11)23-13-6-7-21(10-13)15-4-3-12(18)8-14(15)17(19)22;8-5-1-3-6(4-2-5)10-7-9/h2-9,12-13,19H,10-11,14H2,1H3,(H2,25,28);2-5,8-9,13H,6-7,10H2,1H3,(H2,19,22);1-4,9H/t19-;13-;/m00./s1
InChIKeySRORXOCPKNJLBP-OVNKVOPASA-N
MW906.61 g/mol
LogP7.59
Rot. Bonds11

About CID 167536953

CID 167536953 (PubChem CID 167536953) has the molecular formula C46H45BBrF2N6O6 and a molecular weight of 906.61 g/mol.

Molecular Properties

Compound NameCID 167536953
PubChem CID167536953
Molecular FormulaC46H45BBrF2N6O6
Molecular Weight906.61 g/mol
Exact Mass905.26
IUPAC Name—
SMILESCc1ccc(O[C@H]2CCN(c3ccc(-c4ccc(F)cc4)cc3C(N)=O)C2)nc1.Cc1ccc(O[C@H]2CCN(c3ccc(Br)cc3C(N)=O)C2)nc1.O[B]Oc1ccc(F)cc1
InChIInChI=1S/C23H22FN3O2.C17H18BrN3O2.C6H5BFO2/c1-15-2-9-22(26-13-15)29-19-10-11-27(14-19)21-8-5-17(12-20(21)23(25)28)16-3-6-18(24)7-4-16;1-11-2-5-16(20-9-11)23-13-6-7-21(10-13)15-4-3-12(18)8-14(15)17(19)22;8-5-1-3-6(4-2-5)10-7-9/h2-9,12-13,19H,10-11,14H2,1H3,(H2,25,28);2-5,8-9,13H,6-7,10H2,1H3,(H2,19,22);1-4,9H/t19-;13-;/m00./s1
InChIKeySRORXOCPKNJLBP-OVNKVOPASA-N
XLogP7.59
TPSA166.36 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds11
Heavy Atoms62
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500906.61
LogP ≤ 57.59
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

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 167536953?
The IUPAC name of CID 167536953 (CID 167536953) is not available.
What is the SMILES notation for CID 167536953?
The canonical SMILES for CID 167536953 is Cc1ccc(O[C@H]2CCN(c3ccc(-c4ccc(F)cc4)cc3C(N)=O)C2)nc1.Cc1ccc(O[C@H]2CCN(c3ccc(Br)cc3C(N)=O)C2)nc1.O[B]Oc1ccc(F)cc1.
What is the InChIKey of CID 167536953?
The InChIKey is SRORXOCPKNJLBP-OVNKVOPASA-N. The full InChI is InChI=1S/C23H22FN3O2.C17H18BrN3O2.C6H5BFO2/c1-15-2-9-22(26-13-15)29-19-10-11-27(14-19)21-8-5-17(12-20(21)23(25)28)16-3-6-18(24)7-4-16;1-11-2-5-16(20-9-11)23-13-6-7-21(10-13)15-4-3-12(18)8-14(15)17(19)22;8-5-1-3-6(4-2-5)10-7-9/h2-9,12-13,19H,10-11,14H2,1H3,(H2,25,28);2-5,8-9,13H,6-7,10H2,1H3,(H2,19,22);1-4,9H/t19-;13-;/m00./s1.
What are the key properties of CID 167536953?
CID 167536953 has a molecular weight of 906.61 g/mol, XLogP of 7.59, 11 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for CID 167536953 is sourced from PubChem (CID 167536953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).