CID 167550863

C47H54BClN11O3S2 — CID 167550863

IUPAC—
SMILESCCc1cnc(CC[C@@H]2CCCN2)nc1.CCc1cnc(NC[C@@H]2CCCN2C(=O)c2c(-c3ccccc3)nc3sccn23)nc1.Cl.O=C(O)c1c(-c2ccccc2)nc2sccn12.[B].[H][2H]
InChIInChI=1S/C23H24N6OS.C12H19N3.C12H8N2O2S.B.ClH.H2/c1-2-16-13-24-22(25-14-16)26-15-18-9-6-10-28(18)21(30)20-19(17-7-4-3-5-8-17)27-23-29(20)11-12-31-23;1-2-10-8-14-12(15-9-10)6-5-11-4-3-7-13-11;15-11(16)10-9(8-4-2-1-3-5-8)13-12-14(10)6-7-17-12;;;/h3-5,7-8,11-14,18H,2,6,9-10,15H2,1H3,(H,24,25,26);8-9,11,13H,2-7H2,1H3;1-7H,(H,15,16);;2*1H/t18-;11-;;;;/m00..../s1/i;;;;;1+1
InChIKeyPRTXUNSBXZHWGG-QEACLVRPSA-N
MW932.43 g/mol
LogP8.90
Rot. Bonds12

About CID 167550863

CID 167550863 (PubChem CID 167550863) has the molecular formula C47H54BClN11O3S2 and a molecular weight of 932.43 g/mol.

Molecular Properties

Compound NameCID 167550863
PubChem CID167550863
Molecular FormulaC47H54BClN11O3S2
Molecular Weight932.43 g/mol
Exact Mass931.37
IUPAC Name—
SMILESCCc1cnc(CC[C@@H]2CCCN2)nc1.CCc1cnc(NC[C@@H]2CCCN2C(=O)c2c(-c3ccccc3)nc3sccn23)nc1.Cl.O=C(O)c1c(-c2ccccc2)nc2sccn12.[B].[H][2H]
InChIInChI=1S/C23H24N6OS.C12H19N3.C12H8N2O2S.B.ClH.H2/c1-2-16-13-24-22(25-14-16)26-15-18-9-6-10-28(18)21(30)20-19(17-7-4-3-5-8-17)27-23-29(20)11-12-31-23;1-2-10-8-14-12(15-9-10)6-5-11-4-3-7-13-11;15-11(16)10-9(8-4-2-1-3-5-8)13-12-14(10)6-7-17-12;;;/h3-5,7-8,11-14,18H,2,6,9-10,15H2,1H3,(H,24,25,26);8-9,11,13H,2-7H2,1H3;1-7H,(H,15,16);;2*1H/t18-;11-;;;;/m00..../s1/i;;;;;1+1
InChIKeyPRTXUNSBXZHWGG-QEACLVRPSA-N
XLogP8.90
TPSA167.83 Ų
H-Bond Donors3
H-Bond Acceptors14
Rotatable Bonds12
Heavy Atoms65
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500932.43
LogP ≤ 58.90
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1014

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 167550863?
The IUPAC name of CID 167550863 (CID 167550863) is not available.
What is the SMILES notation for CID 167550863?
The canonical SMILES for CID 167550863 is CCc1cnc(CC[C@@H]2CCCN2)nc1.CCc1cnc(NC[C@@H]2CCCN2C(=O)c2c(-c3ccccc3)nc3sccn23)nc1.Cl.O=C(O)c1c(-c2ccccc2)nc2sccn12.[B].[H][2H].
What is the InChIKey of CID 167550863?
The InChIKey is PRTXUNSBXZHWGG-QEACLVRPSA-N. The full InChI is InChI=1S/C23H24N6OS.C12H19N3.C12H8N2O2S.B.ClH.H2/c1-2-16-13-24-22(25-14-16)26-15-18-9-6-10-28(18)21(30)20-19(17-7-4-3-5-8-17)27-23-29(20)11-12-31-23;1-2-10-8-14-12(15-9-10)6-5-11-4-3-7-13-11;15-11(16)10-9(8-4-2-1-3-5-8)13-12-14(10)6-7-17-12;;;/h3-5,7-8,11-14,18H,2,6,9-10,15H2,1H3,(H,24,25,26);8-9,11,13H,2-7H2,1H3;1-7H,(H,15,16);;2*1H/t18-;11-;;;;/m00..../s1/i;;;;;1+1.
What are the key properties of CID 167550863?
CID 167550863 has a molecular weight of 932.43 g/mol, XLogP of 8.90, 12 rotatable bonds, 3 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for CID 167550863 is sourced from PubChem (CID 167550863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).