CID 166903043

C58H64N2 — CID 166903043

IUPAC—
SMILESC1=CCC(C2=NC(C3=CC=C(c4ccc(C5CC=CC6C5C5=CC7C(C=C5C65CCCCC5)C5CC=CC=C5C75CCCCC5)cc4)CC3)C=C(C3=CCCC=C3)N2)C=C1
InChIInChI=1S/C58H64N2/c1-5-16-42(17-6-1)53-38-54(60-56(59-53)44-18-7-2-8-19-44)43-30-26-40(27-31-43)39-24-28-41(29-25-39)45-21-15-23-50-55(45)48-37-51-47(36-52(48)58(50)34-13-4-14-35-58)46-20-9-10-22-49(46)57(51)32-11-3-12-33-57/h2,5,7-10,15-18,22-26,28-30,36-38,44-47,50-51,54-55H,1,3-4,6,11-14,19-21,27,31-35H2,(H,59,60)
InChIKeyPAPDJOSAWMJMKP-UHFFFAOYSA-N
MW789.16 g/mol
LogP14.26
Rot. Bonds5

About CID 166903043

CID 166903043 (PubChem CID 166903043) has the molecular formula C58H64N2 and a molecular weight of 789.16 g/mol.

Molecular Properties

Compound NameCID 166903043
PubChem CID166903043
Molecular FormulaC58H64N2
Molecular Weight789.16 g/mol
Exact Mass788.51
IUPAC Name—
SMILESC1=CCC(C2=NC(C3=CC=C(c4ccc(C5CC=CC6C5C5=CC7C(C=C5C65CCCCC5)C5CC=CC=C5C75CCCCC5)cc4)CC3)C=C(C3=CCCC=C3)N2)C=C1
InChIInChI=1S/C58H64N2/c1-5-16-42(17-6-1)53-38-54(60-56(59-53)44-18-7-2-8-19-44)43-30-26-40(27-31-43)39-24-28-41(29-25-39)45-21-15-23-50-55(45)48-37-51-47(36-52(48)58(50)34-13-4-14-35-58)46-20-9-10-22-49(46)57(51)32-11-3-12-33-57/h2,5,7-10,15-18,22-26,28-30,36-38,44-47,50-51,54-55H,1,3-4,6,11-14,19-21,27,31-35H2,(H,59,60)
InChIKeyPAPDJOSAWMJMKP-UHFFFAOYSA-N
XLogP14.26
TPSA24.39 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms60
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500789.16
LogP ≤ 514.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of CID 166903043?
The IUPAC name of CID 166903043 (CID 166903043) is not available.
What is the SMILES notation for CID 166903043?
The canonical SMILES for CID 166903043 is C1=CCC(C2=NC(C3=CC=C(c4ccc(C5CC=CC6C5C5=CC7C(C=C5C65CCCCC5)C5CC=CC=C5C75CCCCC5)cc4)CC3)C=C(C3=CCCC=C3)N2)C=C1.
What is the InChIKey of CID 166903043?
The InChIKey is PAPDJOSAWMJMKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C58H64N2/c1-5-16-42(17-6-1)53-38-54(60-56(59-53)44-18-7-2-8-19-44)43-30-26-40(27-31-43)39-24-28-41(29-25-39)45-21-15-23-50-55(45)48-37-51-47(36-52(48)58(50)34-13-4-14-35-58)46-20-9-10-22-49(46)57(51)32-11-3-12-33-57/h2,5,7-10,15-18,22-26,28-30,36-38,44-47,50-51,54-55H,1,3-4,6,11-14,19-21,27,31-35H2,(H,59,60).
What are the key properties of CID 166903043?
CID 166903043 has a molecular weight of 789.16 g/mol, XLogP of 14.26, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for CID 166903043 is sourced from PubChem (CID 166903043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).