CID 171047244

C68H53N5O — CID 171047244

IUPAC—
SMILES[2H]c1c([2H])c([2H])c2c(c1[2H])-c1cc(C(C)(C)C)cc(-n3c4ccccc4c4ccccc43)c1-[n+]1[c-]n(-c3cccc(Oc4ccc5c6ccccc6n(-c6cc(C(C)(C)C)ccn6)c5c4)c3)c3cccc(c31)-c1c([2H])c([2H])c([2H])c([2H])c1-2
InChIInChI=1S/C68H53N5O/c1-67(2,3)43-35-36-69-64(39-43)73-60-31-16-13-27-54(60)55-34-33-47(41-62(55)73)74-46-20-17-19-45(40-46)70-42-71-65-56(28-18-32-61(65)70)50-23-9-7-21-48(50)49-22-8-10-24-51(49)57-37-44(68(4,5)6)38-63(66(57)71)72-58-29-14-11-25-52(58)53-26-12-15-30-59(53)72/h7-41H,1-6H3/i7D,8D,9D,10D,21D,22D,23D,24D
InChIKeyOWOYURNNVHZVDG-LRPDVJKASA-N
MW964.25 g/mol
LogP17.00
Rot. Bonds5

About CID 171047244

CID 171047244 (PubChem CID 171047244) has the molecular formula C68H53N5O and a molecular weight of 964.25 g/mol.

Molecular Properties

Compound NameCID 171047244
PubChem CID171047244
Molecular FormulaC68H53N5O
Molecular Weight964.25 g/mol
Exact Mass963.48
IUPAC Name—
SMILES[2H]c1c([2H])c([2H])c2c(c1[2H])-c1cc(C(C)(C)C)cc(-n3c4ccccc4c4ccccc43)c1-[n+]1[c-]n(-c3cccc(Oc4ccc5c6ccccc6n(-c6cc(C(C)(C)C)ccn6)c5c4)c3)c3cccc(c31)-c1c([2H])c([2H])c([2H])c([2H])c1-2
InChIInChI=1S/C68H53N5O/c1-67(2,3)43-35-36-69-64(39-43)73-60-31-16-13-27-54(60)55-34-33-47(41-62(55)73)74-46-20-17-19-45(40-46)70-42-71-65-56(28-18-32-61(65)70)50-23-9-7-21-48(50)49-22-8-10-24-51(49)57-37-44(68(4,5)6)38-63(66(57)71)72-58-29-14-11-25-52(58)53-26-12-15-30-59(53)72/h7-41H,1-6H3/i7D,8D,9D,10D,21D,22D,23D,24D
InChIKeyOWOYURNNVHZVDG-LRPDVJKASA-N
XLogP17.00
TPSA40.79 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms74
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500964.25
LogP ≤ 517.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

CID 171046932
CID 171046932
CID 171046870
CID 171046870
CID 171046644
CID 171046644
CID 164733886
CID 164733886
CID 171047918
CID 171047918
CID 171046525
CID 171046525
CID 171046642
CID 171046642
CID 171046778
CID 171046778
CID 171046646
CID 171046646
CID 171047020
CID 171047020
CID 171047112
CID 171047112
CID 164733789
CID 164733789

Frequently Asked Questions

What is the IUPAC name of CID 171047244?
The IUPAC name of CID 171047244 (CID 171047244) is not available.
What is the SMILES notation for CID 171047244?
The canonical SMILES for CID 171047244 is [2H]c1c([2H])c([2H])c2c(c1[2H])-c1cc(C(C)(C)C)cc(-n3c4ccccc4c4ccccc43)c1-[n+]1[c-]n(-c3cccc(Oc4ccc5c6ccccc6n(-c6cc(C(C)(C)C)ccn6)c5c4)c3)c3cccc(c31)-c1c([2H])c([2H])c([2H])c([2H])c1-2.
What is the InChIKey of CID 171047244?
The InChIKey is OWOYURNNVHZVDG-LRPDVJKASA-N. The full InChI is InChI=1S/C68H53N5O/c1-67(2,3)43-35-36-69-64(39-43)73-60-31-16-13-27-54(60)55-34-33-47(41-62(55)73)74-46-20-17-19-45(40-46)70-42-71-65-56(28-18-32-61(65)70)50-23-9-7-21-48(50)49-22-8-10-24-51(49)57-37-44(68(4,5)6)38-63(66(57)71)72-58-29-14-11-25-52(58)53-26-12-15-30-59(53)72/h7-41H,1-6H3/i7D,8D,9D,10D,21D,22D,23D,24D.
What are the key properties of CID 171047244?
CID 171047244 has a molecular weight of 964.25 g/mol, XLogP of 17.00, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for CID 171047244 is sourced from PubChem (CID 171047244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).