CID 171048374

C64H54N4O — CID 171048374

IUPAC—
SMILES[2H]C([2H])([2H])c1cccc(C([2H])([2H])[2H])c1-c1cccc2c1-[n+]1[c-]n(-c3cccc(Oc4ccc5c6ccccc6n(-c6cc(C(C)(C)C)ccn6)c5c4)c3)c3cc(C(C)(C)C)cc(c31)-c1ccccc1-c1ccccc1-2
InChIInChI=1S/C64H54N4O/c1-40-18-15-19-41(2)60(40)54-28-17-27-53-49-24-11-9-22-47(49)48-23-10-12-25-50(48)55-34-43(64(6,7)8)35-58-62(55)67(61(53)54)39-66(58)44-20-16-21-45(37-44)69-46-30-31-52-51-26-13-14-29-56(51)68(57(52)38-46)59-36-42(32-33-65-59)63(3,4)5/h9-38H,1-8H3/i1D3,2D3
InChIKeyZKXLAKQRQZRFEO-WFGJKAKNSA-N
MW901.20 g/mol
LogP16.19
Rot. Bonds7

About CID 171048374

CID 171048374 (PubChem CID 171048374) has the molecular formula C64H54N4O and a molecular weight of 901.20 g/mol.

Molecular Properties

Compound NameCID 171048374
PubChem CID171048374
Molecular FormulaC64H54N4O
Molecular Weight901.20 g/mol
Exact Mass900.47
IUPAC Name—
SMILES[2H]C([2H])([2H])c1cccc(C([2H])([2H])[2H])c1-c1cccc2c1-[n+]1[c-]n(-c3cccc(Oc4ccc5c6ccccc6n(-c6cc(C(C)(C)C)ccn6)c5c4)c3)c3cc(C(C)(C)C)cc(c31)-c1ccccc1-c1ccccc1-2
InChIInChI=1S/C64H54N4O/c1-40-18-15-19-41(2)60(40)54-28-17-27-53-49-24-11-9-22-47(49)48-23-10-12-25-50(48)55-34-43(64(6,7)8)35-58-62(55)67(61(53)54)39-66(58)44-20-16-21-45(37-44)69-46-30-31-52-51-26-13-14-29-56(51)68(57(52)38-46)59-36-42(32-33-65-59)63(3,4)5/h9-38H,1-8H3/i1D3,2D3
InChIKeyZKXLAKQRQZRFEO-WFGJKAKNSA-N
XLogP16.19
TPSA35.86 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms69
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500901.20
LogP ≤ 516.19
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 171046525
CID 171048138
CID 171048138
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CID 171047392
CID 171047896
CID 171047896
CID 171048236
CID 171048236
CID 171047548
CID 171047548
CID 171046870
CID 171046870
CID 171048278
CID 171048278
CID 171046912
CID 171046912
CID 164733886
CID 164733886
CID 171047708
CID 171047708
CID 171046642
CID 171046642

Frequently Asked Questions

What is the IUPAC name of CID 171048374?
The IUPAC name of CID 171048374 (CID 171048374) is not available.
What is the SMILES notation for CID 171048374?
The canonical SMILES for CID 171048374 is [2H]C([2H])([2H])c1cccc(C([2H])([2H])[2H])c1-c1cccc2c1-[n+]1[c-]n(-c3cccc(Oc4ccc5c6ccccc6n(-c6cc(C(C)(C)C)ccn6)c5c4)c3)c3cc(C(C)(C)C)cc(c31)-c1ccccc1-c1ccccc1-2.
What is the InChIKey of CID 171048374?
The InChIKey is ZKXLAKQRQZRFEO-WFGJKAKNSA-N. The full InChI is InChI=1S/C64H54N4O/c1-40-18-15-19-41(2)60(40)54-28-17-27-53-49-24-11-9-22-47(49)48-23-10-12-25-50(48)55-34-43(64(6,7)8)35-58-62(55)67(61(53)54)39-66(58)44-20-16-21-45(37-44)69-46-30-31-52-51-26-13-14-29-56(51)68(57(52)38-46)59-36-42(32-33-65-59)63(3,4)5/h9-38H,1-8H3/i1D3,2D3.
What are the key properties of CID 171048374?
CID 171048374 has a molecular weight of 901.20 g/mol, XLogP of 16.19, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for CID 171048374 is sourced from PubChem (CID 171048374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).