CID 164782679

C59H55B2N7O — CID 164782679

IUPAC—
SMILES[2H]c1nc(Oc2ccc3c4c([2H])c([2H])c([2H])c([2H])c4n(-c4cc(C(C)(C)C)ccn4)c3c2)cc(N2CN(c3c(/C4=C/C=C\N/C=C\C=C/[B]4)cc(C(C)(C)C)cc3/C3=C/C=C\N/C=C\C=C/[B]3)c3ccccc32)c1[2H]
InChIInChI=1S/C59H55B2N7O/c1-58(2,3)41-25-33-64-55(37-41)68-51-20-8-7-17-45(51)46-24-23-44(39-54(46)68)69-56-38-43(26-34-65-56)66-40-67(53-22-10-9-21-52(53)66)57-47(49-18-15-31-62-29-13-11-27-60-49)35-42(59(4,5)6)36-48(57)50-19-16-32-63-30-14-12-28-61-50/h7-39,62-63H,40H2,1-6H3/b27-11-,28-12-,29-13-,30-14-,31-15-,32-16-,49-18-,50-19-/i7D,8D,17D,20D,26D,34D
InChIKeyJONDVJUQTMXIPO-XLVZHTHMSA-N
MW905.80 g/mol
LogP13.59
Rot. Bonds7

About CID 164782679

CID 164782679 (PubChem CID 164782679) has the molecular formula C59H55B2N7O and a molecular weight of 905.80 g/mol.

Molecular Properties

Compound NameCID 164782679
PubChem CID164782679
Molecular FormulaC59H55B2N7O
Molecular Weight905.80 g/mol
Exact Mass905.50
IUPAC Name—
SMILES[2H]c1nc(Oc2ccc3c4c([2H])c([2H])c([2H])c([2H])c4n(-c4cc(C(C)(C)C)ccn4)c3c2)cc(N2CN(c3c(/C4=C/C=C\N/C=C\C=C/[B]4)cc(C(C)(C)C)cc3/C3=C/C=C\N/C=C\C=C/[B]3)c3ccccc32)c1[2H]
InChIInChI=1S/C59H55B2N7O/c1-58(2,3)41-25-33-64-55(37-41)68-51-20-8-7-17-45(51)46-24-23-44(39-54(46)68)69-56-38-43(26-34-65-56)66-40-67(53-22-10-9-21-52(53)66)57-47(49-18-15-31-62-29-13-11-27-60-49)35-42(59(4,5)6)36-48(57)50-19-16-32-63-30-14-12-28-61-50/h7-39,62-63H,40H2,1-6H3/b27-11-,28-12-,29-13-,30-14-,31-15-,32-16-,49-18-,50-19-/i7D,8D,17D,20D,26D,34D
InChIKeyJONDVJUQTMXIPO-XLVZHTHMSA-N
XLogP13.59
TPSA70.48 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms69
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500905.80
LogP ≤ 513.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

CID 164782745
CID 164782745
CID 164782761
CID 164782761
CID 164782669
CID 164782669
CID 164782786
CID 164782786
CID 164782749
CID 164782749
CID 164782831
CID 164782831
9-(4-tert-butyl-2-pyridinyl)-1,2,3,4-tetradeuterio-7-[3-[3-(4-deuterio-2,6-diphenylphenyl)-2H-benzimidazol-1-yl]phenoxy]carbazole
CID 164749763
9-(4-tert-butyl-2-pyridinyl)-1,2,3,4-tetradeuterio-7-[3-deuterio-5-[3-[3,5-dideuterio-2,6-diphenyl-4-(trideuteriomethyl)phenyl]-2H-benzimidazol-1-yl]phenoxy]carbazole
CID 164749880
7-[3-[3-[2-(3-tert-butylphenyl)-6-(2,3,4,5,6-pentadeuteriophenyl)phenyl]-2H-benzimidazol-1-yl]phenoxy]-9-(4-tert-butyl-2-pyridinyl)-1,2,3,4-tetradeuteriocarbazole
CID 170780447
7-[3-[3-[4-tert-butyl-2-(3,5-ditert-butylphenyl)-6-[1,3,4,6,6,7,7-heptadeuterio-5,5,8,8-tetrakis(trideuteriomethyl)naphthalen-2-yl]phenyl]-2H-benzimidazol-1-yl]phenoxy]-9-(4-tert-butyl-2-pyridinyl)-1,2,3,4-tetradeuteriocarbazole
CID 177276295
CID 164782707
CID 164782707
9-(4-tert-butyl-2-pyridinyl)-2-[3-[3-[3,4,5-trideuterio-2,6-bis(2,3,4,5,6-pentadeuteriophenyl)phenyl]-2H-benzimidazol-1-yl]phenoxy]carbazole
CID 169024845

Frequently Asked Questions

What is the IUPAC name of CID 164782679?
The IUPAC name of CID 164782679 (CID 164782679) is not available.
What is the SMILES notation for CID 164782679?
The canonical SMILES for CID 164782679 is [2H]c1nc(Oc2ccc3c4c([2H])c([2H])c([2H])c([2H])c4n(-c4cc(C(C)(C)C)ccn4)c3c2)cc(N2CN(c3c(/C4=C/C=C\N/C=C\C=C/[B]4)cc(C(C)(C)C)cc3/C3=C/C=C\N/C=C\C=C/[B]3)c3ccccc32)c1[2H].
What is the InChIKey of CID 164782679?
The InChIKey is JONDVJUQTMXIPO-XLVZHTHMSA-N. The full InChI is InChI=1S/C59H55B2N7O/c1-58(2,3)41-25-33-64-55(37-41)68-51-20-8-7-17-45(51)46-24-23-44(39-54(46)68)69-56-38-43(26-34-65-56)66-40-67(53-22-10-9-21-52(53)66)57-47(49-18-15-31-62-29-13-11-27-60-49)35-42(59(4,5)6)36-48(57)50-19-16-32-63-30-14-12-28-61-50/h7-39,62-63H,40H2,1-6H3/b27-11-,28-12-,29-13-,30-14-,31-15-,32-16-,49-18-,50-19-/i7D,8D,17D,20D,26D,34D.
What are the key properties of CID 164782679?
CID 164782679 has a molecular weight of 905.80 g/mol, XLogP of 13.59, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for CID 164782679 is sourced from PubChem (CID 164782679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).