CID 159168581

C72H75B3BrClN21O6S — CID 159168581

IUPAC—
SMILESCC1(C)OB(c2ccc(N3CCOCC3)nc2)OC1(C)C.Cc1cc(-c2ccc3ncc(-c4ccc(N5CCOCC5)nc4)n3n2)ccn1.Cc1cc(-c2ccc3ncc(Br)n3n2)ccn1.Cc1cc(-c2ccc3nccn3n2)ccn1.Cc1cc(B(O)O)ccn1.Clc1ccc2nccn2n1.[B]=NS
InChIInChI=1S/C21H20N6O.C15H23BN2O3.C12H9BrN4.C12H10N4.C6H8BNO2.C6H4ClN3.BHNS/c1-15-12-16(6-7-22-15)18-3-5-21-24-14-19(27(21)25-18)17-2-4-20(23-13-17)26-8-10-28-11-9-26;1-14(2)15(3,4)21-16(20-14)12-5-6-13(17-11-12)18-7-9-19-10-8-18;1-8-6-9(4-5-14-8)10-2-3-12-15-7-11(13)17(12)16-10;1-9-8-10(4-5-13-9)11-2-3-12-14-6-7-16(12)15-11;1-5-4-6(7(9)10)2-3-8-5;7-5-1-2-6-8-3-4-10(6)9-5;1-2-3/h2-7,12-14H,8-11H2,1H3;5-6,11H,7-10H2,1-4H3;2-7H,1H3;2-8H,1H3;2-4,9-10H,1H3;1-4H;3H
InChIKeyQYCMQVOESZARIN-UHFFFAOYSA-N
MW1510.39 g/mol
LogP9.81
Rot. Bonds8

About CID 159168581

CID 159168581 (PubChem CID 159168581) has the molecular formula C72H75B3BrClN21O6S and a molecular weight of 1510.39 g/mol.

Molecular Properties

Compound NameCID 159168581
PubChem CID159168581
Molecular FormulaC72H75B3BrClN21O6S
Molecular Weight1510.39 g/mol
Exact Mass1508.51
IUPAC Name—
SMILESCC1(C)OB(c2ccc(N3CCOCC3)nc2)OC1(C)C.Cc1cc(-c2ccc3ncc(-c4ccc(N5CCOCC5)nc4)n3n2)ccn1.Cc1cc(-c2ccc3ncc(Br)n3n2)ccn1.Cc1cc(-c2ccc3nccn3n2)ccn1.Cc1cc(B(O)O)ccn1.Clc1ccc2nccn2n1.[B]=NS
InChIInChI=1S/C21H20N6O.C15H23BN2O3.C12H9BrN4.C12H10N4.C6H8BNO2.C6H4ClN3.BHNS/c1-15-12-16(6-7-22-15)18-3-5-21-24-14-19(27(21)25-18)17-2-4-20(23-13-17)26-8-10-28-11-9-26;1-14(2)15(3,4)21-16(20-14)12-5-6-13(17-11-12)18-7-9-19-10-8-18;1-8-6-9(4-5-14-8)10-2-3-12-15-7-11(13)17(12)16-10;1-9-8-10(4-5-13-9)11-2-3-12-14-6-7-16(12)15-11;1-5-4-6(7(9)10)2-3-8-5;7-5-1-2-6-8-3-4-10(6)9-5;1-2-3/h2-7,12-14H,8-11H2,1H3;5-6,11H,7-10H2,1-4H3;2-7H,1H3;2-8H,1H3;2-4,9-10H,1H3;1-4H;3H
InChIKeyQYCMQVOESZARIN-UHFFFAOYSA-N
XLogP9.81
TPSA294.32 Ų
H-Bond Donors3
H-Bond Acceptors28
Rotatable Bonds8
Heavy Atoms105
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001510.39
LogP ≤ 59.81
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1028

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of CID 159168581?
The IUPAC name of CID 159168581 (CID 159168581) is not available.
What is the SMILES notation for CID 159168581?
The canonical SMILES for CID 159168581 is CC1(C)OB(c2ccc(N3CCOCC3)nc2)OC1(C)C.Cc1cc(-c2ccc3ncc(-c4ccc(N5CCOCC5)nc4)n3n2)ccn1.Cc1cc(-c2ccc3ncc(Br)n3n2)ccn1.Cc1cc(-c2ccc3nccn3n2)ccn1.Cc1cc(B(O)O)ccn1.Clc1ccc2nccn2n1.[B]=NS.
What is the InChIKey of CID 159168581?
The InChIKey is QYCMQVOESZARIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20N6O.C15H23BN2O3.C12H9BrN4.C12H10N4.C6H8BNO2.C6H4ClN3.BHNS/c1-15-12-16(6-7-22-15)18-3-5-21-24-14-19(27(21)25-18)17-2-4-20(23-13-17)26-8-10-28-11-9-26;1-14(2)15(3,4)21-16(20-14)12-5-6-13(17-11-12)18-7-9-19-10-8-18;1-8-6-9(4-5-14-8)10-2-3-12-15-7-11(13)17(12)16-10;1-9-8-10(4-5-13-9)11-2-3-12-14-6-7-16(12)15-11;1-5-4-6(7(9)10)2-3-8-5;7-5-1-2-6-8-3-4-10(6)9-5;1-2-3/h2-7,12-14H,8-11H2,1H3;5-6,11H,7-10H2,1-4H3;2-7H,1H3;2-8H,1H3;2-4,9-10H,1H3;1-4H;3H.
What are the key properties of CID 159168581?
CID 159168581 has a molecular weight of 1510.39 g/mol, XLogP of 9.81, 8 rotatable bonds, 3 hydrogen bond donors, and 28 hydrogen bond acceptors.
Where does this data come from?
All data for CID 159168581 is sourced from PubChem (CID 159168581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).