CID 171048224

C84H84N4O — CID 171048224

IUPAC—
SMILES[2H]c1c([2H])c([2H])c(-c2cc3c4c(c2)n(-c2cccc(Oc5ccc6c7ccccc7n(-c7cc(C(C)(C)C)ccn7)c6c5)c2)[c-][n+]4-c2c(-c4cc(C(C)(C)C)cc(C(C)(C)C)c4)cc(C(C)(C)C)cc2-c2cc4c(cc2-c2ccccc2-3)C(C)(C)CCC4(C)C)c([2H])c1[2H]
InChIInChI=1S/C84H84N4O/c1-79(2,3)55-35-38-85-76(46-55)88-73-32-23-22-31-64(73)65-34-33-61(48-74(65)88)89-60-28-24-27-59(47-60)86-51-87-77-66(54-39-56(80(4,5)6)43-57(40-54)81(7,8)9)44-58(82(10,11)12)45-70(77)68-50-72-71(83(13,14)36-37-84(72,15)16)49-67(68)62-29-20-21-30-63(62)69-41-53(42-75(86)78(69)87)52-25-18-17-19-26-52/h17-35,38-50H,36-37H2,1-16H3/i17D,18D,19D,25D,26D
InChIKeyLZOHRCKBOMPTPI-UNEXCNGZSA-N
MW1170.65 g/mol
LogP22.18
Rot. Bonds6

About CID 171048224

CID 171048224 (PubChem CID 171048224) has the molecular formula C84H84N4O and a molecular weight of 1170.65 g/mol.

Molecular Properties

Compound NameCID 171048224
PubChem CID171048224
Molecular FormulaC84H84N4O
Molecular Weight1170.65 g/mol
Exact Mass1169.70
IUPAC Name—
SMILES[2H]c1c([2H])c([2H])c(-c2cc3c4c(c2)n(-c2cccc(Oc5ccc6c7ccccc7n(-c7cc(C(C)(C)C)ccn7)c6c5)c2)[c-][n+]4-c2c(-c4cc(C(C)(C)C)cc(C(C)(C)C)c4)cc(C(C)(C)C)cc2-c2cc4c(cc2-c2ccccc2-3)C(C)(C)CCC4(C)C)c([2H])c1[2H]
InChIInChI=1S/C84H84N4O/c1-79(2,3)55-35-38-85-76(46-55)88-73-32-23-22-31-64(73)65-34-33-61(48-74(65)88)89-60-28-24-27-59(47-60)86-51-87-77-66(54-39-56(80(4,5)6)43-57(40-54)81(7,8)9)44-58(82(10,11)12)45-70(77)68-50-72-71(83(13,14)36-37-84(72,15)16)49-67(68)62-29-20-21-30-63(62)69-41-53(42-75(86)78(69)87)52-25-18-17-19-26-52/h17-35,38-50H,36-37H2,1-16H3/i17D,18D,19D,25D,26D
InChIKeyLZOHRCKBOMPTPI-UNEXCNGZSA-N
XLogP22.18
TPSA35.86 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms89
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001170.65
LogP ≤ 522.18
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 171048196
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CID 171046932
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Frequently Asked Questions

What is the IUPAC name of CID 171048224?
The IUPAC name of CID 171048224 (CID 171048224) is not available.
What is the SMILES notation for CID 171048224?
The canonical SMILES for CID 171048224 is [2H]c1c([2H])c([2H])c(-c2cc3c4c(c2)n(-c2cccc(Oc5ccc6c7ccccc7n(-c7cc(C(C)(C)C)ccn7)c6c5)c2)[c-][n+]4-c2c(-c4cc(C(C)(C)C)cc(C(C)(C)C)c4)cc(C(C)(C)C)cc2-c2cc4c(cc2-c2ccccc2-3)C(C)(C)CCC4(C)C)c([2H])c1[2H].
What is the InChIKey of CID 171048224?
The InChIKey is LZOHRCKBOMPTPI-UNEXCNGZSA-N. The full InChI is InChI=1S/C84H84N4O/c1-79(2,3)55-35-38-85-76(46-55)88-73-32-23-22-31-64(73)65-34-33-61(48-74(65)88)89-60-28-24-27-59(47-60)86-51-87-77-66(54-39-56(80(4,5)6)43-57(40-54)81(7,8)9)44-58(82(10,11)12)45-70(77)68-50-72-71(83(13,14)36-37-84(72,15)16)49-67(68)62-29-20-21-30-63(62)69-41-53(42-75(86)78(69)87)52-25-18-17-19-26-52/h17-35,38-50H,36-37H2,1-16H3/i17D,18D,19D,25D,26D.
What are the key properties of CID 171048224?
CID 171048224 has a molecular weight of 1170.65 g/mol, XLogP of 22.18, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for CID 171048224 is sourced from PubChem (CID 171048224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).