CID 129023466

C57H35N5O — CID 129023466

IUPAC—
SMILESC1=CNC(c2nc(-c3ccc4c(c3)C3(c5cc6c(cc5-4)oc4ccccc46)c4ccccc4C4(c5ccccc5-c5ccccc54)c4ccccc43)nc(-c3ccccn3)n2)C=C1
InChIInChI=1S/C57H35N5O/c1-4-18-41-35(15-1)36-16-2-5-19-42(36)56(41)43-20-6-8-22-45(43)57(46-23-9-7-21-44(46)56)47-31-34(27-28-37(47)39-33-52-40(32-48(39)57)38-17-3-10-26-51(38)63-52)53-60-54(49-24-11-13-29-58-49)62-55(61-53)50-25-12-14-30-59-50/h1-33,49,58H
InChIKeyHRNQTMDJFDMWOJ-UHFFFAOYSA-N
MW805.94 g/mol
LogP12.25
Rot. Bonds3

About CID 129023466

CID 129023466 (PubChem CID 129023466) has the molecular formula C57H35N5O and a molecular weight of 805.94 g/mol.

Molecular Properties

Compound NameCID 129023466
PubChem CID129023466
Molecular FormulaC57H35N5O
Molecular Weight805.94 g/mol
Exact Mass805.28
IUPAC Name—
SMILESC1=CNC(c2nc(-c3ccc4c(c3)C3(c5cc6c(cc5-4)oc4ccccc46)c4ccccc4C4(c5ccccc5-c5ccccc54)c4ccccc43)nc(-c3ccccn3)n2)C=C1
InChIInChI=1S/C57H35N5O/c1-4-18-41-35(15-1)36-16-2-5-19-42(36)56(41)43-20-6-8-22-45(43)57(46-23-9-7-21-44(46)56)47-31-34(27-28-37(47)39-33-52-40(32-48(39)57)38-17-3-10-26-51(38)63-52)53-60-54(49-24-11-13-29-58-49)62-55(61-53)50-25-12-14-30-59-50/h1-33,49,58H
InChIKeyHRNQTMDJFDMWOJ-UHFFFAOYSA-N
XLogP12.25
TPSA76.73 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms63
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500805.94
LogP ≤ 512.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of CID 129023466?
The IUPAC name of CID 129023466 (CID 129023466) is not available.
What is the SMILES notation for CID 129023466?
The canonical SMILES for CID 129023466 is C1=CNC(c2nc(-c3ccc4c(c3)C3(c5cc6c(cc5-4)oc4ccccc46)c4ccccc4C4(c5ccccc5-c5ccccc54)c4ccccc43)nc(-c3ccccn3)n2)C=C1.
What is the InChIKey of CID 129023466?
The InChIKey is HRNQTMDJFDMWOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C57H35N5O/c1-4-18-41-35(15-1)36-16-2-5-19-42(36)56(41)43-20-6-8-22-45(43)57(46-23-9-7-21-44(46)56)47-31-34(27-28-37(47)39-33-52-40(32-48(39)57)38-17-3-10-26-51(38)63-52)53-60-54(49-24-11-13-29-58-49)62-55(61-53)50-25-12-14-30-59-50/h1-33,49,58H.
What are the key properties of CID 129023466?
CID 129023466 has a molecular weight of 805.94 g/mol, XLogP of 12.25, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for CID 129023466 is sourced from PubChem (CID 129023466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).