CID 171048278

C80H70N4O — CID 171048278

IUPAC—
SMILES[2H]c1c([2H])c([2H])c(-c2cccc3c2-c2cc(-c4c(C([2H])([2H])[2H])cccc4C([2H])([2H])[2H])cc(-c4cc(C(C)(C)C)cc(C(C)(C)C)c4)c2-[n+]2[c-]n(-c4cccc(Oc5ccc6c7ccccc7n(-c7cc(C(C)(C)C)ccn7)c6c5)c4)c4cccc(c42)-c2ccccc2-3)c([2H])c1[2H]
InChIInChI=1S/C80H70N4O/c1-50-23-19-24-51(2)74(50)54-43-68(53-41-56(79(6,7)8)45-57(42-53)80(9,10)11)76-69(44-54)75-61(52-25-13-12-14-26-52)32-21-33-66(75)62-29-15-16-30-63(62)67-34-22-36-71-77(67)83(76)49-82(71)58-27-20-28-59(47-58)85-60-37-38-65-64-31-17-18-35-70(64)84(72(65)48-60)73-46-55(39-40-81-73)78(3,4)5/h12-48H,1-11H3/i1D3,2D3,12D,13D,14D,25D,26D
InChIKeyLLDQSOXPTXEFRF-BQHSALHRSA-N
MW1114.53 g/mol
LogP20.82
Rot. Bonds9

About CID 171048278

CID 171048278 (PubChem CID 171048278) has the molecular formula C80H70N4O and a molecular weight of 1114.53 g/mol.

Molecular Properties

Compound NameCID 171048278
PubChem CID171048278
Molecular FormulaC80H70N4O
Molecular Weight1114.53 g/mol
Exact Mass1113.62
IUPAC Name—
SMILES[2H]c1c([2H])c([2H])c(-c2cccc3c2-c2cc(-c4c(C([2H])([2H])[2H])cccc4C([2H])([2H])[2H])cc(-c4cc(C(C)(C)C)cc(C(C)(C)C)c4)c2-[n+]2[c-]n(-c4cccc(Oc5ccc6c7ccccc7n(-c7cc(C(C)(C)C)ccn7)c6c5)c4)c4cccc(c42)-c2ccccc2-3)c([2H])c1[2H]
InChIInChI=1S/C80H70N4O/c1-50-23-19-24-51(2)74(50)54-43-68(53-41-56(79(6,7)8)45-57(42-53)80(9,10)11)76-69(44-54)75-61(52-25-13-12-14-26-52)32-21-33-66(75)62-29-15-16-30-63(62)67-34-22-36-71-77(67)83(76)49-82(71)58-27-20-28-59(47-58)85-60-37-38-65-64-31-17-18-35-70(64)84(72(65)48-60)73-46-55(39-40-81-73)78(3,4)5/h12-48H,1-11H3/i1D3,2D3,12D,13D,14D,25D,26D
InChIKeyLLDQSOXPTXEFRF-BQHSALHRSA-N
XLogP20.82
TPSA35.86 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms85
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001114.53
LogP ≤ 520.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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 171046870
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CID 171046525
CID 171046525
2-[3-[3-[2,6-bis(2,3,4,5,6-pentadeuteriophenyl)phenyl]-6-[2,6-bis(trideuteriomethyl)phenyl]-2H-benzimidazol-3-ium-2-id-1-yl]phenoxy]-9-(4-tert-butyl-2-pyridinyl)carbazole
CID 157389128
2-[3-[6-[2,6-bis(trideuteriomethyl)phenyl]-3-[4-tert-butyl-2-(3,5-ditert-butylphenyl)-6-[2,4,6-trideuterio-3,5-bis(2,3,4,5,6-pentadeuteriophenyl)phenyl]phenyl]-2H-benzimidazol-3-ium-2-id-1-yl]phenoxy]-9-(4-tert-butyl-2-pyridinyl)carbazole
CID 171428506
CID 171047918
CID 171047918
CID 171048138
CID 171048138
CID 171046642
CID 171046642
CID 171046778
CID 171046778
CID 171048374
CID 171048374
CID 171048154
CID 171048154

Frequently Asked Questions

What is the IUPAC name of CID 171048278?
The IUPAC name of CID 171048278 (CID 171048278) is not available.
What is the SMILES notation for CID 171048278?
The canonical SMILES for CID 171048278 is [2H]c1c([2H])c([2H])c(-c2cccc3c2-c2cc(-c4c(C([2H])([2H])[2H])cccc4C([2H])([2H])[2H])cc(-c4cc(C(C)(C)C)cc(C(C)(C)C)c4)c2-[n+]2[c-]n(-c4cccc(Oc5ccc6c7ccccc7n(-c7cc(C(C)(C)C)ccn7)c6c5)c4)c4cccc(c42)-c2ccccc2-3)c([2H])c1[2H].
What is the InChIKey of CID 171048278?
The InChIKey is LLDQSOXPTXEFRF-BQHSALHRSA-N. The full InChI is InChI=1S/C80H70N4O/c1-50-23-19-24-51(2)74(50)54-43-68(53-41-56(79(6,7)8)45-57(42-53)80(9,10)11)76-69(44-54)75-61(52-25-13-12-14-26-52)32-21-33-66(75)62-29-15-16-30-63(62)67-34-22-36-71-77(67)83(76)49-82(71)58-27-20-28-59(47-58)85-60-37-38-65-64-31-17-18-35-70(64)84(72(65)48-60)73-46-55(39-40-81-73)78(3,4)5/h12-48H,1-11H3/i1D3,2D3,12D,13D,14D,25D,26D.
What are the key properties of CID 171048278?
CID 171048278 has a molecular weight of 1114.53 g/mol, XLogP of 20.82, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for CID 171048278 is sourced from PubChem (CID 171048278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).