CID 174093006

C43H57BF2N4O4 — CID 174093006

IUPAC—
SMILES[B]C(C(=O)OC(C)CC1C=CC(CCCCC(C)[C@@H]2CCN(C(C(=O)OC(C)(C)C)c3cc(F)cnc3C3CCC3)C2)=N1)c1cc(F)cnc1C1CCC1
InChIInChI=1S/C43H57BF2N4O4/c1-26(30-18-19-50(25-30)40(42(52)54-43(3,4)5)36-22-32(46)24-48-39(36)29-13-9-14-29)10-6-7-15-33-16-17-34(49-33)20-27(2)53-41(51)37(44)35-21-31(45)23-47-38(35)28-11-8-12-28/h16-17,21-24,26-30,34,37,40H,6-15,18-20,25H2,1-5H3/t26?,27?,30-,34?,37?,40?/m1/s1
InChIKeyLDXBLVSXYQLDKZ-XTIKYLQOSA-N
MW742.76 g/mol
LogP8.80
Rot. Bonds16

About CID 174093006

CID 174093006 (PubChem CID 174093006) has the molecular formula C43H57BF2N4O4 and a molecular weight of 742.76 g/mol.

Molecular Properties

Compound NameCID 174093006
PubChem CID174093006
Molecular FormulaC43H57BF2N4O4
Molecular Weight742.76 g/mol
Exact Mass742.44
IUPAC Name—
SMILES[B]C(C(=O)OC(C)CC1C=CC(CCCCC(C)[C@@H]2CCN(C(C(=O)OC(C)(C)C)c3cc(F)cnc3C3CCC3)C2)=N1)c1cc(F)cnc1C1CCC1
InChIInChI=1S/C43H57BF2N4O4/c1-26(30-18-19-50(25-30)40(42(52)54-43(3,4)5)36-22-32(46)24-48-39(36)29-13-9-14-29)10-6-7-15-33-16-17-34(49-33)20-27(2)53-41(51)37(44)35-21-31(45)23-47-38(35)28-11-8-12-28/h16-17,21-24,26-30,34,37,40H,6-15,18-20,25H2,1-5H3/t26?,27?,30-,34?,37?,40?/m1/s1
InChIKeyLDXBLVSXYQLDKZ-XTIKYLQOSA-N
XLogP8.80
TPSA93.98 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds16
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500742.76
LogP ≤ 58.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of CID 174093006?
The IUPAC name of CID 174093006 (CID 174093006) is not available.
What is the SMILES notation for CID 174093006?
The canonical SMILES for CID 174093006 is [B]C(C(=O)OC(C)CC1C=CC(CCCCC(C)[C@@H]2CCN(C(C(=O)OC(C)(C)C)c3cc(F)cnc3C3CCC3)C2)=N1)c1cc(F)cnc1C1CCC1.
What is the InChIKey of CID 174093006?
The InChIKey is LDXBLVSXYQLDKZ-XTIKYLQOSA-N. The full InChI is InChI=1S/C43H57BF2N4O4/c1-26(30-18-19-50(25-30)40(42(52)54-43(3,4)5)36-22-32(46)24-48-39(36)29-13-9-14-29)10-6-7-15-33-16-17-34(49-33)20-27(2)53-41(51)37(44)35-21-31(45)23-47-38(35)28-11-8-12-28/h16-17,21-24,26-30,34,37,40H,6-15,18-20,25H2,1-5H3/t26?,27?,30-,34?,37?,40?/m1/s1.
What are the key properties of CID 174093006?
CID 174093006 has a molecular weight of 742.76 g/mol, XLogP of 8.80, 16 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for CID 174093006 is sourced from PubChem (CID 174093006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).