CID 174083981

C58H54B5N5O — CID 174083981

IUPAC—
SMILES[B]/C=C\C=C(/C=C)c1nc(/C([B]C)=C/C=C\C=C)nc(C(=C/[B]C)/C=C(\C)n2c([B]C)c(/C=C\C=C)c(/C=C(\[B]C)c3ccc4c(c3)C(C)(C)c3ccc5nc(-c6ccccc6)oc5c3-4)c2C=C)n1
InChIInChI=1S/C58H54B5N5O/c1-12-16-19-27-47(61-9)56-66-54(38(14-3)25-22-32-59)65-55(67-56)41(36-60-8)33-37(5)68-50(15-4)44(42(26-17-13-2)53(68)63-11)35-48(62-10)40-28-29-43-46(34-40)58(6,7)45-30-31-49-52(51(43)45)69-57(64-49)39-23-20-18-21-24-39/h12-36H,1-4H2,5-11H3/b19-16-,26-17-,32-22-,37-33+,38-25+,41-36+,47-27-,48-35-
InChIKeyLFPXNYXIRBSEOR-IYYBXCLUSA-N
MW891.16 g/mol
LogP13.00
Rot. Bonds19

About CID 174083981

CID 174083981 (PubChem CID 174083981) has the molecular formula C58H54B5N5O and a molecular weight of 891.16 g/mol.

Molecular Properties

Compound NameCID 174083981
PubChem CID174083981
Molecular FormulaC58H54B5N5O
Molecular Weight891.16 g/mol
Exact Mass891.48
IUPAC Name—
SMILES[B]/C=C\C=C(/C=C)c1nc(/C([B]C)=C/C=C\C=C)nc(C(=C/[B]C)/C=C(\C)n2c([B]C)c(/C=C\C=C)c(/C=C(\[B]C)c3ccc4c(c3)C(C)(C)c3ccc5nc(-c6ccccc6)oc5c3-4)c2C=C)n1
InChIInChI=1S/C58H54B5N5O/c1-12-16-19-27-47(61-9)56-66-54(38(14-3)25-22-32-59)65-55(67-56)41(36-60-8)33-37(5)68-50(15-4)44(42(26-17-13-2)53(68)63-11)35-48(62-10)40-28-29-43-46(34-40)58(6,7)45-30-31-49-52(51(43)45)69-57(64-49)39-23-20-18-21-24-39/h12-36H,1-4H2,5-11H3/b19-16-,26-17-,32-22-,37-33+,38-25+,41-36+,47-27-,48-35-
InChIKeyLFPXNYXIRBSEOR-IYYBXCLUSA-N
XLogP13.00
TPSA69.63 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds19
Heavy Atoms69
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500891.16
LogP ≤ 513.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of CID 174083981?
The IUPAC name of CID 174083981 (CID 174083981) is not available.
What is the SMILES notation for CID 174083981?
The canonical SMILES for CID 174083981 is [B]/C=C\C=C(/C=C)c1nc(/C([B]C)=C/C=C\C=C)nc(C(=C/[B]C)/C=C(\C)n2c([B]C)c(/C=C\C=C)c(/C=C(\[B]C)c3ccc4c(c3)C(C)(C)c3ccc5nc(-c6ccccc6)oc5c3-4)c2C=C)n1.
What is the InChIKey of CID 174083981?
The InChIKey is LFPXNYXIRBSEOR-IYYBXCLUSA-N. The full InChI is InChI=1S/C58H54B5N5O/c1-12-16-19-27-47(61-9)56-66-54(38(14-3)25-22-32-59)65-55(67-56)41(36-60-8)33-37(5)68-50(15-4)44(42(26-17-13-2)53(68)63-11)35-48(62-10)40-28-29-43-46(34-40)58(6,7)45-30-31-49-52(51(43)45)69-57(64-49)39-23-20-18-21-24-39/h12-36H,1-4H2,5-11H3/b19-16-,26-17-,32-22-,37-33+,38-25+,41-36+,47-27-,48-35-.
What are the key properties of CID 174083981?
CID 174083981 has a molecular weight of 891.16 g/mol, XLogP of 13.00, 19 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for CID 174083981 is sourced from PubChem (CID 174083981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).