CID 171046447

C82H54N4O3 — CID 171046447

IUPAC—
SMILES[2H]c1c([2H])c([2H])c(-c2ccc3c(c2)-c2cccc(-c4ccc5oc6ccccc6c5c4)c2-[n+]2[c-]n(-c4cccc(Oc5ccc6c7ccccc7n(-c7cc(C(C)(C)C)ccn7)c6c5)c4)c4cc(-c5ccc6oc7ccccc7c6c5)cc(c42)-c2ccccc2-3)c([2H])c1[2H]
InChIInChI=1S/C82H54N4O3/c1-82(2,3)55-39-40-83-79(46-55)86-72-28-12-9-23-63(72)64-36-34-58(48-73(64)86)87-57-20-15-19-56(47-57)84-49-85-80-59(53-33-38-78-70(43-53)66-25-11-14-30-76(66)89-78)26-16-27-67(80)68-41-51(50-17-5-4-6-18-50)31-35-62(68)60-21-7-8-22-61(60)71-44-54(45-74(84)81(71)85)52-32-37-77-69(42-52)65-24-10-13-29-75(65)88-77/h4-48H,1-3H3/i4D,5D,6D,17D,18D
InChIKeyJFHJSKGYTHQVBD-PZPUJVFASA-N
MW1148.39 g/mol
LogP21.40
Rot. Bonds7

About CID 171046447

CID 171046447 (PubChem CID 171046447) has the molecular formula C82H54N4O3 and a molecular weight of 1148.39 g/mol.

Molecular Properties

Compound NameCID 171046447
PubChem CID171046447
Molecular FormulaC82H54N4O3
Molecular Weight1148.39 g/mol
Exact Mass1147.45
IUPAC Name—
SMILES[2H]c1c([2H])c([2H])c(-c2ccc3c(c2)-c2cccc(-c4ccc5oc6ccccc6c5c4)c2-[n+]2[c-]n(-c4cccc(Oc5ccc6c7ccccc7n(-c7cc(C(C)(C)C)ccn7)c6c5)c4)c4cc(-c5ccc6oc7ccccc7c6c5)cc(c42)-c2ccccc2-3)c([2H])c1[2H]
InChIInChI=1S/C82H54N4O3/c1-82(2,3)55-39-40-83-79(46-55)86-72-28-12-9-23-63(72)64-36-34-58(48-73(64)86)87-57-20-15-19-56(47-57)84-49-85-80-59(53-33-38-78-70(43-53)66-25-11-14-30-76(66)89-78)26-16-27-67(80)68-41-51(50-17-5-4-6-18-50)31-35-62(68)60-21-7-8-22-61(60)71-44-54(45-74(84)81(71)85)52-32-37-77-69(42-52)65-24-10-13-29-75(65)88-77/h4-48H,1-3H3/i4D,5D,6D,17D,18D
InChIKeyJFHJSKGYTHQVBD-PZPUJVFASA-N
XLogP21.40
TPSA62.14 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms89
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001148.39
LogP ≤ 521.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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

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CID 171046850
CID 171046646
CID 171046646
CID 171047390
CID 171047390
CID 171046882
CID 171046882
CID 171047714
CID 171047714
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CID 171046726
CID 171048194
CID 171048194
CID 171047250
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CID 171046642
CID 171046642

Frequently Asked Questions

What is the IUPAC name of CID 171046447?
The IUPAC name of CID 171046447 (CID 171046447) is not available.
What is the SMILES notation for CID 171046447?
The canonical SMILES for CID 171046447 is [2H]c1c([2H])c([2H])c(-c2ccc3c(c2)-c2cccc(-c4ccc5oc6ccccc6c5c4)c2-[n+]2[c-]n(-c4cccc(Oc5ccc6c7ccccc7n(-c7cc(C(C)(C)C)ccn7)c6c5)c4)c4cc(-c5ccc6oc7ccccc7c6c5)cc(c42)-c2ccccc2-3)c([2H])c1[2H].
What is the InChIKey of CID 171046447?
The InChIKey is JFHJSKGYTHQVBD-PZPUJVFASA-N. The full InChI is InChI=1S/C82H54N4O3/c1-82(2,3)55-39-40-83-79(46-55)86-72-28-12-9-23-63(72)64-36-34-58(48-73(64)86)87-57-20-15-19-56(47-57)84-49-85-80-59(53-33-38-78-70(43-53)66-25-11-14-30-76(66)89-78)26-16-27-67(80)68-41-51(50-17-5-4-6-18-50)31-35-62(68)60-21-7-8-22-61(60)71-44-54(45-74(84)81(71)85)52-32-37-77-69(42-52)65-24-10-13-29-75(65)88-77/h4-48H,1-3H3/i4D,5D,6D,17D,18D.
What are the key properties of CID 171046447?
CID 171046447 has a molecular weight of 1148.39 g/mol, XLogP of 21.40, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for CID 171046447 is sourced from PubChem (CID 171046447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).