CID 167692328

C44H47BBrN8O6S — CID 167692328

IUPAC—
SMILESCc1ccc(O[C@H]2CCN(c3ccc(-c4ccccn4)cc3C(N)=O)C2)nc1.Cc1ccc(O[C@H]2CCN(c3ccc(Br)cc3C(N)=O)C2)nc1.O[B]Oc1ccccn1.S
InChIInChI=1S/C22H22N4O2.C17H18BrN3O2.C5H5BNO2.H2S/c1-15-5-8-21(25-13-15)28-17-9-11-26(14-17)20-7-6-16(12-18(20)22(23)27)19-4-2-3-10-24-19;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;8-6-9-5-3-1-2-4-7-5;/h2-8,10,12-13,17H,9,11,14H2,1H3,(H2,23,27);2-5,8-9,13H,6-7,10H2,1H3,(H2,19,22);1-4,8H;1H2/t17-;13-;;/m00../s1
InChIKeyYEFWPXCJFANBOS-IZTCTRKXSA-N
MW906.69 g/mol
LogP6.22
Rot. Bonds11

About CID 167692328

CID 167692328 (PubChem CID 167692328) has the molecular formula C44H47BBrN8O6S and a molecular weight of 906.69 g/mol.

Molecular Properties

Compound NameCID 167692328
PubChem CID167692328
Molecular FormulaC44H47BBrN8O6S
Molecular Weight906.69 g/mol
Exact Mass905.26
IUPAC Name—
SMILESCc1ccc(O[C@H]2CCN(c3ccc(-c4ccccn4)cc3C(N)=O)C2)nc1.Cc1ccc(O[C@H]2CCN(c3ccc(Br)cc3C(N)=O)C2)nc1.O[B]Oc1ccccn1.S
InChIInChI=1S/C22H22N4O2.C17H18BrN3O2.C5H5BNO2.H2S/c1-15-5-8-21(25-13-15)28-17-9-11-26(14-17)20-7-6-16(12-18(20)22(23)27)19-4-2-3-10-24-19;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;8-6-9-5-3-1-2-4-7-5;/h2-8,10,12-13,17H,9,11,14H2,1H3,(H2,23,27);2-5,8-9,13H,6-7,10H2,1H3,(H2,19,22);1-4,8H;1H2/t17-;13-;;/m00../s1
InChIKeyYEFWPXCJFANBOS-IZTCTRKXSA-N
XLogP6.22
TPSA192.14 Ų
H-Bond Donors3
H-Bond Acceptors12
Rotatable Bonds11
Heavy Atoms61
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500906.69
LogP ≤ 56.22
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1012

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 167692328?
The IUPAC name of CID 167692328 (CID 167692328) is not available.
What is the SMILES notation for CID 167692328?
The canonical SMILES for CID 167692328 is Cc1ccc(O[C@H]2CCN(c3ccc(-c4ccccn4)cc3C(N)=O)C2)nc1.Cc1ccc(O[C@H]2CCN(c3ccc(Br)cc3C(N)=O)C2)nc1.O[B]Oc1ccccn1.S.
What is the InChIKey of CID 167692328?
The InChIKey is YEFWPXCJFANBOS-IZTCTRKXSA-N. The full InChI is InChI=1S/C22H22N4O2.C17H18BrN3O2.C5H5BNO2.H2S/c1-15-5-8-21(25-13-15)28-17-9-11-26(14-17)20-7-6-16(12-18(20)22(23)27)19-4-2-3-10-24-19;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;8-6-9-5-3-1-2-4-7-5;/h2-8,10,12-13,17H,9,11,14H2,1H3,(H2,23,27);2-5,8-9,13H,6-7,10H2,1H3,(H2,19,22);1-4,8H;1H2/t17-;13-;;/m00../s1.
What are the key properties of CID 167692328?
CID 167692328 has a molecular weight of 906.69 g/mol, XLogP of 6.22, 11 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for CID 167692328 is sourced from PubChem (CID 167692328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).