CID 168782459

C66H56N4O — CID 168782459

IUPAC—
SMILES[2H]c1c([2H])c2c(c([2H])c1-c1cccc3c4ccccc4c4ccccc4c4cccc5c4n([c-][n+]5-c4cccc(Oc5ccc6c7ccccc7n(-c7cc(C(C)(C)C)ccn7)c6c5)c4)c13)C(C([2H])([2H])[2H])(C([2H])([2H])[2H])C([2H])([2H])C([2H])([2H])C2(C([2H])([2H])[2H])C([2H])([2H])[2H]
InChIInChI=1S/C66H56N4O/c1-64(2,3)43-33-36-67-61(38-43)70-58-27-13-12-23-52(58)53-31-30-46(40-60(53)70)71-45-18-14-17-44(39-45)68-41-69-62-47(42-29-32-56-57(37-42)66(6,7)35-34-65(56,4)5)24-15-25-54(62)50-21-10-8-19-48(50)49-20-9-11-22-51(49)55-26-16-28-59(68)63(55)69/h8-33,36-40H,34-35H2,1-7H3/i4D3,5D3,6D3,7D3,29D,32D,34D2,35D2,37D
InChIKeyGUVLWANZLIMNKP-WSDKCMLJSA-N
MW940.32 g/mol
LogP16.79
Rot. Bonds9

About CID 168782459

CID 168782459 (PubChem CID 168782459) has the molecular formula C66H56N4O and a molecular weight of 940.32 g/mol.

Molecular Properties

Compound NameCID 168782459
PubChem CID168782459
Molecular FormulaC66H56N4O
Molecular Weight940.32 g/mol
Exact Mass939.56
IUPAC Name—
SMILES[2H]c1c([2H])c2c(c([2H])c1-c1cccc3c4ccccc4c4ccccc4c4cccc5c4n([c-][n+]5-c4cccc(Oc5ccc6c7ccccc7n(-c7cc(C(C)(C)C)ccn7)c6c5)c4)c13)C(C([2H])([2H])[2H])(C([2H])([2H])[2H])C([2H])([2H])C([2H])([2H])C2(C([2H])([2H])[2H])C([2H])([2H])[2H]
InChIInChI=1S/C66H56N4O/c1-64(2,3)43-33-36-67-61(38-43)70-58-27-13-12-23-52(58)53-31-30-46(40-60(53)70)71-45-18-14-17-44(39-45)68-41-69-62-47(42-29-32-56-57(37-42)66(6,7)35-34-65(56,4)5)24-15-25-54(62)50-21-10-8-19-48(50)49-20-9-11-22-51(49)55-26-16-28-59(68)63(55)69/h8-33,36-40H,34-35H2,1-7H3/i4D3,5D3,6D3,7D3,29D,32D,34D2,35D2,37D
InChIKeyGUVLWANZLIMNKP-WSDKCMLJSA-N
XLogP16.79
TPSA35.34 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms71
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500940.32
LogP ≤ 516.79
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

2-[3-[3-[2,6-bis[1,3,4,6,6,7,7-heptadeuterio-5,5,8,8-tetrakis(trideuteriomethyl)naphthalen-2-yl]phenyl]-2H-benzimidazol-3-ium-2-id-1-yl]phenoxy]-7-[1,8-bis(trideuteriomethyl)carbazol-9-yl]-9-(4-tert-butyl-2-pyridinyl)carbazole
CID 171461403
2-[3-[3-[2,6-bis[1,3,4,6,6,7,7-heptadeuterio-5,5,8,8-tetrakis(trideuteriomethyl)naphthalen-2-yl]phenyl]-2H-benzimidazol-3-ium-2-id-1-yl]phenoxy]-9-(4-tert-butyl-2-pyridinyl)-6-(3,5-ditert-butylphenyl)carbazole
CID 167379389
1-[2,6-bis[1,3,4,6,6,7,7-heptadeuterio-5,5,8,8-tetrakis(trideuteriomethyl)naphthalen-2-yl]phenyl]-3-[3-[9-(4-tert-butyl-2-pyridinyl)carbazol-2-yl]oxyphenyl]-2H-[1]benzofuro[3,2-f]benzimidazol-1-ium-2-ide
CID 167379432
[3-[2-[3-[3-[9-(4-tert-butyl-2-pyridinyl)carbazol-2-yl]oxyphenyl]-2H-benzimidazol-1-ium-2-id-1-yl]-3-[1,3,4,6,6,7,7-heptadeuterio-5,5,8,8-tetrakis(trideuteriomethyl)naphthalen-2-yl]phenyl]-2,4,5,6-tetradeuteriophenyl]-tris(2,3,4,5,6-pentadeuteriophenyl)silane
CID 168764486
2-[3-[3-[2,6-bis(2,3,4,5,6-pentadeuteriophenyl)phenyl]-6-[1,3,4,6,6,7,7-heptadeuterio-5,5,8,8-tetrakis(trideuteriomethyl)naphthalen-2-yl]-2H-benzimidazol-3-ium-2-id-1-yl]phenoxy]-9-(4-tert-butyl-2-pyridinyl)carbazole
CID 167379299
2-[3-[3-[4-tert-butyl-2-[1,3,4,6,6,7,7-heptadeuterio-5,5,8,8-tetrakis(trideuteriomethyl)naphthalen-2-yl]-6-(2,3,4,5,6-pentadeuteriophenyl)phenyl]-6-(4-tert-butylphenyl)-2H-benzimidazol-3-ium-2-id-1-yl]phenoxy]-9-(4-tert-butyl-2-pyridinyl)carbazole
CID 171428588
2-[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]-6-(2,3,4,5,6-pentadeuteriophenyl)-2H-benzimidazol-3-ium-2-id-1-yl]phenoxy]-9-(4-tert-butyl-2-pyridinyl)carbazole
CID 171428496
[3-[3-[2,6-bis[1,3,4,6,6,7,7-heptadeuterio-5,5,8,8-tetrakis(trideuteriomethyl)naphthalen-2-yl]phenyl]-9,9-dimethyl-2H-indeno[1,2-f]benzimidazol-3-ium-2-id-1-yl]-5-[9-(4-tert-butyl-2-pyridinyl)carbazol-2-yl]oxyphenyl]-trimethylgermane
CID 168743428
1-[3-[9-(4-tert-butyl-2-pyridinyl)carbazol-2-yl]oxyphenyl]-3-[2-[1,3,4,6,6,7,7-heptadeuterio-5,5,8,8-tetrakis(trideuteriomethyl)naphthalen-2-yl]-6-(2,3,4,5,6-pentadeuteriophenyl)phenyl]-7-phenyl-2H-[1]benzofuro[3,2-f]benzimidazol-3-ium-2-ide
CID 176623570
CID 171048236
CID 171048236
CID 171047392
CID 171047392
CID 171046495
CID 171046495

Frequently Asked Questions

What is the IUPAC name of CID 168782459?
The IUPAC name of CID 168782459 (CID 168782459) is not available.
What is the SMILES notation for CID 168782459?
The canonical SMILES for CID 168782459 is [2H]c1c([2H])c2c(c([2H])c1-c1cccc3c4ccccc4c4ccccc4c4cccc5c4n([c-][n+]5-c4cccc(Oc5ccc6c7ccccc7n(-c7cc(C(C)(C)C)ccn7)c6c5)c4)c13)C(C([2H])([2H])[2H])(C([2H])([2H])[2H])C([2H])([2H])C([2H])([2H])C2(C([2H])([2H])[2H])C([2H])([2H])[2H].
What is the InChIKey of CID 168782459?
The InChIKey is GUVLWANZLIMNKP-WSDKCMLJSA-N. The full InChI is InChI=1S/C66H56N4O/c1-64(2,3)43-33-36-67-61(38-43)70-58-27-13-12-23-52(58)53-31-30-46(40-60(53)70)71-45-18-14-17-44(39-45)68-41-69-62-47(42-29-32-56-57(37-42)66(6,7)35-34-65(56,4)5)24-15-25-54(62)50-21-10-8-19-48(50)49-20-9-11-22-51(49)55-26-16-28-59(68)63(55)69/h8-33,36-40H,34-35H2,1-7H3/i4D3,5D3,6D3,7D3,29D,32D,34D2,35D2,37D.
What are the key properties of CID 168782459?
CID 168782459 has a molecular weight of 940.32 g/mol, XLogP of 16.79, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for CID 168782459 is sourced from PubChem (CID 168782459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).