CID 171048236

C82H72N4O — CID 171048236

IUPAC—
SMILES[2H]c1c([2H])c2c(c([2H])c1-c1cc3c4c(c1)n(-c1cccc(Oc5ccc6c7ccccc7n(-c7cc(C(C)(C)C)ccn7)c6c5)c1)[c-][n+]4-c1c(cc(-c4c(C([2H])([2H])[2H])cccc4C([2H])([2H])[2H])cc1-c1c(C([2H])([2H])[2H])cccc1C([2H])([2H])[2H])-c1ccccc1-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/C82H72N4O/c1-50-21-18-22-51(2)76(50)56-42-67-63-29-14-12-27-61(63)62-28-13-15-30-64(62)68-41-55(54-33-36-70-71(44-54)82(10,11)39-38-81(70,8)9)45-74-79(68)85(78(67)69(43-56)77-52(3)23-19-24-53(77)4)49-84(74)58-25-20-26-59(47-58)87-60-34-35-66-65-31-16-17-32-72(65)86(73(66)48-60)75-46-57(37-40-83-75)80(5,6)7/h12-37,40-48H,38-39H2,1-11H3/i1D3,2D3,3D3,4D3,8D3,9D3,10D3,11D3,33D,36D,38D2,39D2,44D
InChIKeyLDHCIBKPOVNVBP-CJHGJPTKSA-N
MW1160.69 g/mol
LogP21.19
Rot. Bonds15

About CID 171048236

CID 171048236 (PubChem CID 171048236) has the molecular formula C82H72N4O and a molecular weight of 1160.69 g/mol.

Molecular Properties

Compound NameCID 171048236
PubChem CID171048236
Molecular FormulaC82H72N4O
Molecular Weight1160.69 g/mol
Exact Mass1159.77
IUPAC Name—
SMILES[2H]c1c([2H])c2c(c([2H])c1-c1cc3c4c(c1)n(-c1cccc(Oc5ccc6c7ccccc7n(-c7cc(C(C)(C)C)ccn7)c6c5)c1)[c-][n+]4-c1c(cc(-c4c(C([2H])([2H])[2H])cccc4C([2H])([2H])[2H])cc1-c1c(C([2H])([2H])[2H])cccc1C([2H])([2H])[2H])-c1ccccc1-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/C82H72N4O/c1-50-21-18-22-51(2)76(50)56-42-67-63-29-14-12-27-61(63)62-28-13-15-30-64(62)68-41-55(54-33-36-70-71(44-54)82(10,11)39-38-81(70,8)9)45-74-79(68)85(78(67)69(43-56)77-52(3)23-19-24-53(77)4)49-84(74)58-25-20-26-59(47-58)87-60-34-35-66-65-31-16-17-32-72(65)86(73(66)48-60)75-46-57(37-40-83-75)80(5,6)7/h12-37,40-48H,38-39H2,1-11H3/i1D3,2D3,3D3,4D3,8D3,9D3,10D3,11D3,33D,36D,38D2,39D2,44D
InChIKeyLDHCIBKPOVNVBP-CJHGJPTKSA-N
XLogP21.19
TPSA35.86 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds15
Heavy Atoms87
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001160.69
LogP ≤ 521.19
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 171046974
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CID 171046764
CID 171046764
CID 171047924
CID 171047924
CID 171046507
CID 171046507
CID 171047896
CID 171047896
CID 171047708
CID 171047708
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
CID 171047649
CID 171047649
CID 171048374
CID 171048374

Frequently Asked Questions

What is the IUPAC name of CID 171048236?
The IUPAC name of CID 171048236 (CID 171048236) is not available.
What is the SMILES notation for CID 171048236?
The canonical SMILES for CID 171048236 is [2H]c1c([2H])c2c(c([2H])c1-c1cc3c4c(c1)n(-c1cccc(Oc5ccc6c7ccccc7n(-c7cc(C(C)(C)C)ccn7)c6c5)c1)[c-][n+]4-c1c(cc(-c4c(C([2H])([2H])[2H])cccc4C([2H])([2H])[2H])cc1-c1c(C([2H])([2H])[2H])cccc1C([2H])([2H])[2H])-c1ccccc1-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 171048236?
The InChIKey is LDHCIBKPOVNVBP-CJHGJPTKSA-N. The full InChI is InChI=1S/C82H72N4O/c1-50-21-18-22-51(2)76(50)56-42-67-63-29-14-12-27-61(63)62-28-13-15-30-64(62)68-41-55(54-33-36-70-71(44-54)82(10,11)39-38-81(70,8)9)45-74-79(68)85(78(67)69(43-56)77-52(3)23-19-24-53(77)4)49-84(74)58-25-20-26-59(47-58)87-60-34-35-66-65-31-16-17-32-72(65)86(73(66)48-60)75-46-57(37-40-83-75)80(5,6)7/h12-37,40-48H,38-39H2,1-11H3/i1D3,2D3,3D3,4D3,8D3,9D3,10D3,11D3,33D,36D,38D2,39D2,44D.
What are the key properties of CID 171048236?
CID 171048236 has a molecular weight of 1160.69 g/mol, XLogP of 21.19, 15 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for CID 171048236 is sourced from PubChem (CID 171048236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).