CID 167696582

C44H47BBrN8O6S — CID 167696582

IUPAC—
SMILESCc1ccc(O[C@H]2CCN(c3ccc(-c4cccnc4)cc3C(N)=O)C2)nc1.Cc1ccc(O[C@H]2CCN(c3ccc(Br)cc3C(N)=O)C2)nc1.O[B]Oc1cccnc1.S
InChIInChI=1S/C22H22N4O2.C17H18BrN3O2.C5H5BNO2.H2S/c1-15-4-7-21(25-12-15)28-18-8-10-26(14-18)20-6-5-16(11-19(20)22(23)27)17-3-2-9-24-13-17;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;8-6-9-5-2-1-3-7-4-5;/h2-7,9,11-13,18H,8,10,14H2,1H3,(H2,23,27);2-5,8-9,13H,6-7,10H2,1H3,(H2,19,22);1-4,8H;1H2/t18-;13-;;/m00../s1
InChIKeyQFBFTYQZZHBICC-SHHVQXTGSA-N
MW906.69 g/mol
LogP6.22
Rot. Bonds11

About CID 167696582

CID 167696582 (PubChem CID 167696582) has the molecular formula C44H47BBrN8O6S and a molecular weight of 906.69 g/mol.

Molecular Properties

Compound NameCID 167696582
PubChem CID167696582
Molecular FormulaC44H47BBrN8O6S
Molecular Weight906.69 g/mol
Exact Mass905.26
IUPAC Name—
SMILESCc1ccc(O[C@H]2CCN(c3ccc(-c4cccnc4)cc3C(N)=O)C2)nc1.Cc1ccc(O[C@H]2CCN(c3ccc(Br)cc3C(N)=O)C2)nc1.O[B]Oc1cccnc1.S
InChIInChI=1S/C22H22N4O2.C17H18BrN3O2.C5H5BNO2.H2S/c1-15-4-7-21(25-12-15)28-18-8-10-26(14-18)20-6-5-16(11-19(20)22(23)27)17-3-2-9-24-13-17;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;8-6-9-5-2-1-3-7-4-5;/h2-7,9,11-13,18H,8,10,14H2,1H3,(H2,23,27);2-5,8-9,13H,6-7,10H2,1H3,(H2,19,22);1-4,8H;1H2/t18-;13-;;/m00../s1
InChIKeyQFBFTYQZZHBICC-SHHVQXTGSA-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 167696582?
The IUPAC name of CID 167696582 (CID 167696582) is not available.
What is the SMILES notation for CID 167696582?
The canonical SMILES for CID 167696582 is Cc1ccc(O[C@H]2CCN(c3ccc(-c4cccnc4)cc3C(N)=O)C2)nc1.Cc1ccc(O[C@H]2CCN(c3ccc(Br)cc3C(N)=O)C2)nc1.O[B]Oc1cccnc1.S.
What is the InChIKey of CID 167696582?
The InChIKey is QFBFTYQZZHBICC-SHHVQXTGSA-N. The full InChI is InChI=1S/C22H22N4O2.C17H18BrN3O2.C5H5BNO2.H2S/c1-15-4-7-21(25-12-15)28-18-8-10-26(14-18)20-6-5-16(11-19(20)22(23)27)17-3-2-9-24-13-17;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;8-6-9-5-2-1-3-7-4-5;/h2-7,9,11-13,18H,8,10,14H2,1H3,(H2,23,27);2-5,8-9,13H,6-7,10H2,1H3,(H2,19,22);1-4,8H;1H2/t18-;13-;;/m00../s1.
What are the key properties of CID 167696582?
CID 167696582 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 167696582 is sourced from PubChem (CID 167696582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).