CID 171046974

C92H90N4O — CID 171046974

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(-c4ccc(C(C)(C)C)cc4)cc(-c4c(C([2H])([2H])[2H])cccc4C([2H])([2H])[2H])cc1-c1cc4c(cc1-c1ccccc1-3)C(C)(C)CCC4(C)C)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/C92H90N4O/c1-56-23-21-24-57(2)84(56)61-46-71(58-31-34-62(35-32-58)87(3,4)5)85-75(47-61)73-54-79-78(91(13,14)42-43-92(79,15)16)53-72(73)67-27-17-18-28-68(67)74-45-60(59-33-38-76-77(48-59)90(11,12)41-40-89(76,9)10)49-82-86(74)95(85)55-94(82)64-25-22-26-65(51-64)97-66-36-37-70-69-29-19-20-30-80(69)96(81(70)52-66)83-50-63(39-44-93-83)88(6,7)8/h17-39,44-54H,40-43H2,1-16H3/i1D3,2D3,9D3,10D3,11D3,12D3,33D,38D,40D2,41D2,48D
InChIKeyHPAQVGUORNMKNI-BASPIRKSSA-N
MW1292.91 g/mol
LogP24.22
Rot. Bonds13

About CID 171046974

CID 171046974 (PubChem CID 171046974) has the molecular formula C92H90N4O and a molecular weight of 1292.91 g/mol.

Molecular Properties

Compound NameCID 171046974
PubChem CID171046974
Molecular FormulaC92H90N4O
Molecular Weight1292.91 g/mol
Exact Mass1291.87
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(-c4ccc(C(C)(C)C)cc4)cc(-c4c(C([2H])([2H])[2H])cccc4C([2H])([2H])[2H])cc1-c1cc4c(cc1-c1ccccc1-3)C(C)(C)CCC4(C)C)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/C92H90N4O/c1-56-23-21-24-57(2)84(56)61-46-71(58-31-34-62(35-32-58)87(3,4)5)85-75(47-61)73-54-79-78(91(13,14)42-43-92(79,15)16)53-72(73)67-27-17-18-28-68(67)74-45-60(59-33-38-76-77(48-59)90(11,12)41-40-89(76,9)10)49-82-86(74)95(85)55-94(82)64-25-22-26-65(51-64)97-66-36-37-70-69-29-19-20-30-80(69)96(81(70)52-66)83-50-63(39-44-93-83)88(6,7)8/h17-39,44-54H,40-43H2,1-16H3/i1D3,2D3,9D3,10D3,11D3,12D3,33D,38D,40D2,41D2,48D
InChIKeyHPAQVGUORNMKNI-BASPIRKSSA-N
XLogP24.22
TPSA35.86 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms97
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001292.91
LogP ≤ 524.22
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

CID 171047650
CID 171047650
CID 171048236
CID 171048236
CID 171047392
CID 171047392
CID 171046764
CID 171046764
CID 171047896
CID 171047896
CID 171047708
CID 171047708
CID 171047924
CID 171047924
CID 171048196
CID 171048196
CID 171047649
CID 171047649
CID 171046495
CID 171046495
CID 171046507
CID 171046507
CID 171048224
CID 171048224

Frequently Asked Questions

What is the IUPAC name of CID 171046974?
The IUPAC name of CID 171046974 (CID 171046974) is not available.
What is the SMILES notation for CID 171046974?
The canonical SMILES for CID 171046974 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(-c4ccc(C(C)(C)C)cc4)cc(-c4c(C([2H])([2H])[2H])cccc4C([2H])([2H])[2H])cc1-c1cc4c(cc1-c1ccccc1-3)C(C)(C)CCC4(C)C)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 171046974?
The InChIKey is HPAQVGUORNMKNI-BASPIRKSSA-N. The full InChI is InChI=1S/C92H90N4O/c1-56-23-21-24-57(2)84(56)61-46-71(58-31-34-62(35-32-58)87(3,4)5)85-75(47-61)73-54-79-78(91(13,14)42-43-92(79,15)16)53-72(73)67-27-17-18-28-68(67)74-45-60(59-33-38-76-77(48-59)90(11,12)41-40-89(76,9)10)49-82-86(74)95(85)55-94(82)64-25-22-26-65(51-64)97-66-36-37-70-69-29-19-20-30-80(69)96(81(70)52-66)83-50-63(39-44-93-83)88(6,7)8/h17-39,44-54H,40-43H2,1-16H3/i1D3,2D3,9D3,10D3,11D3,12D3,33D,38D,40D2,41D2,48D.
What are the key properties of CID 171046974?
CID 171046974 has a molecular weight of 1292.91 g/mol, XLogP of 24.22, 13 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for CID 171046974 is sourced from PubChem (CID 171046974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).