CID 167566479

C52H48BF6N8O3 — CID 167566479

IUPAC—
SMILESFC(F)(F)c1ccc(CC[C@@H]2CCCN2)cc1.O=C(O)c1c(-c2ccccc2)nn2ccccc12.O=C(c1c(-c2ccccc2)nn2ccccc12)N1CCC[C@H]1CNc1ccc(C(F)(F)F)cn1.[B]
InChIInChI=1S/C25H22F3N5O.C14H10N2O2.C13H16F3N.B/c26-25(27,28)18-11-12-21(29-15-18)30-16-19-9-6-13-32(19)24(34)22-20-10-4-5-14-33(20)31-23(22)17-7-2-1-3-8-17;17-14(18)12-11-8-4-5-9-16(11)15-13(12)10-6-2-1-3-7-10;14-13(15,16)11-6-3-10(4-7-11)5-8-12-2-1-9-17-12;/h1-5,7-8,10-12,14-15,19H,6,9,13,16H2,(H,29,30);1-9H,(H,17,18);3-4,6-7,12,17H,1-2,5,8-9H2;/t19-;;12-;/m0.0./s1
InChIKeyKMVQWGHQJQONHK-JJOBFPSYSA-N
MW957.81 g/mol
LogP10.84
Rot. Bonds10

About CID 167566479

CID 167566479 (PubChem CID 167566479) has the molecular formula C52H48BF6N8O3 and a molecular weight of 957.81 g/mol.

Molecular Properties

Compound NameCID 167566479
PubChem CID167566479
Molecular FormulaC52H48BF6N8O3
Molecular Weight957.81 g/mol
Exact Mass957.38
IUPAC Name—
SMILESFC(F)(F)c1ccc(CC[C@@H]2CCCN2)cc1.O=C(O)c1c(-c2ccccc2)nn2ccccc12.O=C(c1c(-c2ccccc2)nn2ccccc12)N1CCC[C@H]1CNc1ccc(C(F)(F)F)cn1.[B]
InChIInChI=1S/C25H22F3N5O.C14H10N2O2.C13H16F3N.B/c26-25(27,28)18-11-12-21(29-15-18)30-16-19-9-6-13-32(19)24(34)22-20-10-4-5-14-33(20)31-23(22)17-7-2-1-3-8-17;17-14(18)12-11-8-4-5-9-16(11)15-13(12)10-6-2-1-3-7-10;14-13(15,16)11-6-3-10(4-7-11)5-8-12-2-1-9-17-12;/h1-5,7-8,10-12,14-15,19H,6,9,13,16H2,(H,29,30);1-9H,(H,17,18);3-4,6-7,12,17H,1-2,5,8-9H2;/t19-;;12-;/m0.0./s1
InChIKeyKMVQWGHQJQONHK-JJOBFPSYSA-N
XLogP10.84
TPSA129.16 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms70
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500957.81
LogP ≤ 510.84
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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 167566479?
The IUPAC name of CID 167566479 (CID 167566479) is not available.
What is the SMILES notation for CID 167566479?
The canonical SMILES for CID 167566479 is FC(F)(F)c1ccc(CC[C@@H]2CCCN2)cc1.O=C(O)c1c(-c2ccccc2)nn2ccccc12.O=C(c1c(-c2ccccc2)nn2ccccc12)N1CCC[C@H]1CNc1ccc(C(F)(F)F)cn1.[B].
What is the InChIKey of CID 167566479?
The InChIKey is KMVQWGHQJQONHK-JJOBFPSYSA-N. The full InChI is InChI=1S/C25H22F3N5O.C14H10N2O2.C13H16F3N.B/c26-25(27,28)18-11-12-21(29-15-18)30-16-19-9-6-13-32(19)24(34)22-20-10-4-5-14-33(20)31-23(22)17-7-2-1-3-8-17;17-14(18)12-11-8-4-5-9-16(11)15-13(12)10-6-2-1-3-7-10;14-13(15,16)11-6-3-10(4-7-11)5-8-12-2-1-9-17-12;/h1-5,7-8,10-12,14-15,19H,6,9,13,16H2,(H,29,30);1-9H,(H,17,18);3-4,6-7,12,17H,1-2,5,8-9H2;/t19-;;12-;/m0.0./s1.
What are the key properties of CID 167566479?
CID 167566479 has a molecular weight of 957.81 g/mol, XLogP of 10.84, 10 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for CID 167566479 is sourced from PubChem (CID 167566479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).