CID 171047112

C66H58N4O — CID 171047112

IUPAC—
SMILES[2H]c1c([2H])c([2H])c2c(c1[2H])-c1cccc(C(C)(C)C)c1-[n+]1[c-]n(-c3cccc(Oc4ccc5c6ccccc6n(-c6cc(C(C)(C)C)ccn6)c5c4)c3)c3cc(-c4ccc(C(C)(C)C)cc4)cc(c31)-c1c([2H])c([2H])c([2H])c([2H])c1-2
InChIInChI=1S/C66H58N4O/c1-64(2,3)44-30-28-42(29-31-44)43-36-56-52-23-13-11-21-50(52)49-20-10-12-22-51(49)55-25-17-26-57(66(7,8)9)62(55)69-41-68(60(37-43)63(56)69)46-18-16-19-47(39-46)71-48-32-33-54-53-24-14-15-27-58(53)70(59(54)40-48)61-38-45(34-35-67-61)65(4,5)6/h10-40H,1-9H3/i10D,11D,12D,13D,20D,21D,22D,23D
InChIKeyUFNMFKOSPXLQGY-XZGPVWAQSA-N
MW931.27 g/mol
LogP16.87
Rot. Bonds5

About CID 171047112

CID 171047112 (PubChem CID 171047112) has the molecular formula C66H58N4O and a molecular weight of 931.27 g/mol.

Molecular Properties

Compound NameCID 171047112
PubChem CID171047112
Molecular FormulaC66H58N4O
Molecular Weight931.27 g/mol
Exact Mass930.51
IUPAC Name—
SMILES[2H]c1c([2H])c([2H])c2c(c1[2H])-c1cccc(C(C)(C)C)c1-[n+]1[c-]n(-c3cccc(Oc4ccc5c6ccccc6n(-c6cc(C(C)(C)C)ccn6)c5c4)c3)c3cc(-c4ccc(C(C)(C)C)cc4)cc(c31)-c1c([2H])c([2H])c([2H])c([2H])c1-2
InChIInChI=1S/C66H58N4O/c1-64(2,3)44-30-28-42(29-31-44)43-36-56-52-23-13-11-21-50(52)49-20-10-12-22-51(49)55-25-17-26-57(66(7,8)9)62(55)69-41-68(60(37-43)63(56)69)46-18-16-19-47(39-46)71-48-32-33-54-53-24-14-15-27-58(53)70(59(54)40-48)61-38-45(34-35-67-61)65(4,5)6/h10-40H,1-9H3/i10D,11D,12D,13D,20D,21D,22D,23D
InChIKeyUFNMFKOSPXLQGY-XZGPVWAQSA-N
XLogP16.87
TPSA35.86 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms71
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500931.27
LogP ≤ 516.87
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 171046746
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CID 171048118
CID 171047390
CID 171047390
CID 171048284
CID 171048284
CID 171046932
CID 171046932
CID 171046874
CID 171046874
CID 171046912
CID 171046912
CID 171047436
CID 171047436
CID 171047234
CID 171047234
CID 171047304
CID 171047304
CID 164733886
CID 164733886

Frequently Asked Questions

What is the IUPAC name of CID 171047112?
The IUPAC name of CID 171047112 (CID 171047112) is not available.
What is the SMILES notation for CID 171047112?
The canonical SMILES for CID 171047112 is [2H]c1c([2H])c([2H])c2c(c1[2H])-c1cccc(C(C)(C)C)c1-[n+]1[c-]n(-c3cccc(Oc4ccc5c6ccccc6n(-c6cc(C(C)(C)C)ccn6)c5c4)c3)c3cc(-c4ccc(C(C)(C)C)cc4)cc(c31)-c1c([2H])c([2H])c([2H])c([2H])c1-2.
What is the InChIKey of CID 171047112?
The InChIKey is UFNMFKOSPXLQGY-XZGPVWAQSA-N. The full InChI is InChI=1S/C66H58N4O/c1-64(2,3)44-30-28-42(29-31-44)43-36-56-52-23-13-11-21-50(52)49-20-10-12-22-51(49)55-25-17-26-57(66(7,8)9)62(55)69-41-68(60(37-43)63(56)69)46-18-16-19-47(39-46)71-48-32-33-54-53-24-14-15-27-58(53)70(59(54)40-48)61-38-45(34-35-67-61)65(4,5)6/h10-40H,1-9H3/i10D,11D,12D,13D,20D,21D,22D,23D.
What are the key properties of CID 171047112?
CID 171047112 has a molecular weight of 931.27 g/mol, XLogP of 16.87, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for CID 171047112 is sourced from PubChem (CID 171047112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).