CID 171046507

C92H82N4O2 — CID 171046507

IUPAC—
SMILES[2H]c1c([2H])c2c(c([2H])c1-c1ccc3c(c1)-c1cccc(-c4cc(C(C)(C)C)cc(C(C)(C)C)c4)c1-[n+]1[c-]n(-c4cccc(Oc5ccc6c7ccccc7n(-c7cc(C(C)(C)C)ccn7)c6c5)c4)c4cc(-c5ccc6oc7ccccc7c6c5)cc(c41)-c1ccccc1-3)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/C92H82N4O2/c1-88(2,3)61-40-43-93-85(52-61)96-80-30-18-16-26-71(80)72-37-35-66(54-81(72)96)97-65-23-20-22-64(53-65)94-55-95-86-67(60-44-62(89(4,5)6)51-63(45-60)90(7,8)9)28-21-29-74(86)75-46-56(58-33-38-78-79(49-58)92(12,13)42-41-91(78,10)11)32-36-70(75)68-24-14-15-25-69(68)77-48-59(50-82(94)87(77)95)57-34-39-84-76(47-57)73-27-17-19-31-83(73)98-84/h14-40,43-54H,41-42H2,1-13H3/i10D3,11D3,12D3,13D3,33D,38D,41D2,42D2,49D
InChIKeyKKPUFVGOCZNZJG-IGWDQRJLSA-N
MW1294.81 g/mol
LogP24.45
Rot. Bonds11

About CID 171046507

CID 171046507 (PubChem CID 171046507) has the molecular formula C92H82N4O2 and a molecular weight of 1294.81 g/mol.

Molecular Properties

Compound NameCID 171046507
PubChem CID171046507
Molecular FormulaC92H82N4O2
Molecular Weight1294.81 g/mol
Exact Mass1293.76
IUPAC Name—
SMILES[2H]c1c([2H])c2c(c([2H])c1-c1ccc3c(c1)-c1cccc(-c4cc(C(C)(C)C)cc(C(C)(C)C)c4)c1-[n+]1[c-]n(-c4cccc(Oc5ccc6c7ccccc7n(-c7cc(C(C)(C)C)ccn7)c6c5)c4)c4cc(-c5ccc6oc7ccccc7c6c5)cc(c41)-c1ccccc1-3)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/C92H82N4O2/c1-88(2,3)61-40-43-93-85(52-61)96-80-30-18-16-26-71(80)72-37-35-66(54-81(72)96)97-65-23-20-22-64(53-65)94-55-95-86-67(60-44-62(89(4,5)6)51-63(45-60)90(7,8)9)28-21-29-74(86)75-46-56(58-33-38-78-79(49-58)92(12,13)42-41-91(78,10)11)32-36-70(75)68-24-14-15-25-69(68)77-48-59(50-82(94)87(77)95)57-34-39-84-76(47-57)73-27-17-19-31-83(73)98-84/h14-40,43-54H,41-42H2,1-13H3/i10D3,11D3,12D3,13D3,33D,38D,41D2,42D2,49D
InChIKeyKKPUFVGOCZNZJG-IGWDQRJLSA-N
XLogP24.45
TPSA49.00 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms98
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001294.81
LogP ≤ 524.45
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 171047924
CID 171047924
CID 171046882
CID 171046882
CID 171047996
CID 171047996
CID 171046447
CID 171046447
CID 168782306
CID 168782306
CID 171048236
CID 171048236
CID 171046764
CID 171046764
CID 171047392
CID 171047392
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
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
CID 171047923
CID 171047923
CID 171047650
CID 171047650

Frequently Asked Questions

What is the IUPAC name of CID 171046507?
The IUPAC name of CID 171046507 (CID 171046507) is not available.
What is the SMILES notation for CID 171046507?
The canonical SMILES for CID 171046507 is [2H]c1c([2H])c2c(c([2H])c1-c1ccc3c(c1)-c1cccc(-c4cc(C(C)(C)C)cc(C(C)(C)C)c4)c1-[n+]1[c-]n(-c4cccc(Oc5ccc6c7ccccc7n(-c7cc(C(C)(C)C)ccn7)c6c5)c4)c4cc(-c5ccc6oc7ccccc7c6c5)cc(c41)-c1ccccc1-3)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 171046507?
The InChIKey is KKPUFVGOCZNZJG-IGWDQRJLSA-N. The full InChI is InChI=1S/C92H82N4O2/c1-88(2,3)61-40-43-93-85(52-61)96-80-30-18-16-26-71(80)72-37-35-66(54-81(72)96)97-65-23-20-22-64(53-65)94-55-95-86-67(60-44-62(89(4,5)6)51-63(45-60)90(7,8)9)28-21-29-74(86)75-46-56(58-33-38-78-79(49-58)92(12,13)42-41-91(78,10)11)32-36-70(75)68-24-14-15-25-69(68)77-48-59(50-82(94)87(77)95)57-34-39-84-76(47-57)73-27-17-19-31-83(73)98-84/h14-40,43-54H,41-42H2,1-13H3/i10D3,11D3,12D3,13D3,33D,38D,41D2,42D2,49D.
What are the key properties of CID 171046507?
CID 171046507 has a molecular weight of 1294.81 g/mol, XLogP of 24.45, 11 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for CID 171046507 is sourced from PubChem (CID 171046507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).