CID 171047924

C88H74N4O2 — CID 171047924

IUPAC—
SMILES[2H]c1c([2H])c2c(c([2H])c1-c1ccc3c(c1)-c1cccc(-c4ccc(C(C)(C)C)cc4)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/C88H74N4O2/c1-85(2,3)59-34-29-54(30-35-59)64-25-18-26-71-72-45-55(57-32-39-75-76(48-57)88(9,10)43-42-87(75,7)8)31-37-67(72)65-21-11-12-22-66(65)74-47-58(56-33-40-81-73(46-56)70-24-14-16-28-80(70)94-81)49-79-84(74)91(83(64)71)53-90(79)61-19-17-20-62(51-61)93-63-36-38-69-68-23-13-15-27-77(68)92(78(69)52-63)82-50-60(41-44-89-82)86(4,5)6/h11-41,44-52H,42-43H2,1-10H3/i7D3,8D3,9D3,10D3,32D,39D,42D2,43D2,48D
InChIKeySDWZYLDZIZZOHA-VFWTXADASA-N
MW1238.70 g/mol
LogP23.15
Rot. Bonds11

About CID 171047924

CID 171047924 (PubChem CID 171047924) has the molecular formula C88H74N4O2 and a molecular weight of 1238.70 g/mol.

Molecular Properties

Compound NameCID 171047924
PubChem CID171047924
Molecular FormulaC88H74N4O2
Molecular Weight1238.70 g/mol
Exact Mass1237.70
IUPAC Name—
SMILES[2H]c1c([2H])c2c(c([2H])c1-c1ccc3c(c1)-c1cccc(-c4ccc(C(C)(C)C)cc4)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/C88H74N4O2/c1-85(2,3)59-34-29-54(30-35-59)64-25-18-26-71-72-45-55(57-32-39-75-76(48-57)88(9,10)43-42-87(75,7)8)31-37-67(72)65-21-11-12-22-66(65)74-47-58(56-33-40-81-73(46-56)70-24-14-16-28-80(70)94-81)49-79-84(74)91(83(64)71)53-90(79)61-19-17-20-62(51-61)93-63-36-38-69-68-23-13-15-27-77(68)92(78(69)52-63)82-50-60(41-44-89-82)86(4,5)6/h11-41,44-52H,42-43H2,1-10H3/i7D3,8D3,9D3,10D3,32D,39D,42D2,43D2,48D
InChIKeySDWZYLDZIZZOHA-VFWTXADASA-N
XLogP23.15
TPSA49.00 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms94
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001238.70
LogP ≤ 523.15
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

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CID 171047996
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CID 171046882
CID 171046882
CID 171046447
CID 171046447
CID 168782306
CID 168782306
CID 171048236
CID 171048236
CID 171046850
CID 171046850
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

Frequently Asked Questions

What is the IUPAC name of CID 171047924?
The IUPAC name of CID 171047924 (CID 171047924) is not available.
What is the SMILES notation for CID 171047924?
The canonical SMILES for CID 171047924 is [2H]c1c([2H])c2c(c([2H])c1-c1ccc3c(c1)-c1cccc(-c4ccc(C(C)(C)C)cc4)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 171047924?
The InChIKey is SDWZYLDZIZZOHA-VFWTXADASA-N. The full InChI is InChI=1S/C88H74N4O2/c1-85(2,3)59-34-29-54(30-35-59)64-25-18-26-71-72-45-55(57-32-39-75-76(48-57)88(9,10)43-42-87(75,7)8)31-37-67(72)65-21-11-12-22-66(65)74-47-58(56-33-40-81-73(46-56)70-24-14-16-28-80(70)94-81)49-79-84(74)91(83(64)71)53-90(79)61-19-17-20-62(51-61)93-63-36-38-69-68-23-13-15-27-77(68)92(78(69)52-63)82-50-60(41-44-89-82)86(4,5)6/h11-41,44-52H,42-43H2,1-10H3/i7D3,8D3,9D3,10D3,32D,39D,42D2,43D2,48D.
What are the key properties of CID 171047924?
CID 171047924 has a molecular weight of 1238.70 g/mol, XLogP of 23.15, 11 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for CID 171047924 is sourced from PubChem (CID 171047924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).