CID 164733886

C58H42N4O — CID 164733886

IUPAC—
SMILES[2H]c1c([2H])c([2H])c(-c2cccc3c2-[n+]2[c-]n(-c4cccc(Oc5ccc6c7ccccc7n(-c7cc(C(C)(C)C)ccn7)c6c5)c4)c4cccc(c42)-c2ccccc2-c2ccccc2-3)c([2H])c1[2H]
InChIInChI=1S/C58H42N4O/c1-58(2,3)39-32-33-59-55(34-39)62-52-28-12-11-24-48(52)49-31-30-42(36-54(49)62)63-41-19-13-18-40(35-41)60-37-61-56-43(38-16-5-4-6-17-38)25-14-26-50(56)46-22-9-7-20-44(46)45-21-8-10-23-47(45)51-27-15-29-53(60)57(51)61/h4-36H,1-3H3/i4D,5D,6D,16D,17D
InChIKeyGESOMMKMVLDUFZ-GYYSHLMMSA-N
MW816.03 g/mol
LogP14.27
Rot. Bonds5

About CID 164733886

CID 164733886 (PubChem CID 164733886) has the molecular formula C58H42N4O and a molecular weight of 816.03 g/mol.

Molecular Properties

Compound NameCID 164733886
PubChem CID164733886
Molecular FormulaC58H42N4O
Molecular Weight816.03 g/mol
Exact Mass815.37
IUPAC Name—
SMILES[2H]c1c([2H])c([2H])c(-c2cccc3c2-[n+]2[c-]n(-c4cccc(Oc5ccc6c7ccccc7n(-c7cc(C(C)(C)C)ccn7)c6c5)c4)c4cccc(c42)-c2ccccc2-c2ccccc2-3)c([2H])c1[2H]
InChIInChI=1S/C58H42N4O/c1-58(2,3)39-32-33-59-55(34-39)62-52-28-12-11-24-48(52)49-31-30-42(36-54(49)62)63-41-19-13-18-40(35-41)60-37-61-56-43(38-16-5-4-6-17-38)25-14-26-50(56)46-22-9-7-20-44(46)45-21-8-10-23-47(45)51-27-15-29-53(60)57(51)61/h4-36H,1-3H3/i4D,5D,6D,16D,17D
InChIKeyGESOMMKMVLDUFZ-GYYSHLMMSA-N
XLogP14.27
TPSA35.86 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms63
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500816.03
LogP ≤ 514.27
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 171046778
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CID 164733892
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CID 171047918
CID 171047918
CID 171046544
CID 171046544
2-[3-[3-[2,6-bis(2,3,4,5,6-pentadeuteriophenyl)phenyl]-2H-benzimidazol-3-ium-2-id-1-yl]phenoxy]-9-(4-tert-butyl-2-pyridinyl)-6-carbazol-9-ylcarbazole
CID 155657269
CID 168782306
CID 168782306
CID 164733789
CID 164733789
CID 171046746
CID 171046746
CID 171047250
CID 171047250
CID 171047244
CID 171047244

Frequently Asked Questions

What is the IUPAC name of CID 164733886?
The IUPAC name of CID 164733886 (CID 164733886) is not available.
What is the SMILES notation for CID 164733886?
The canonical SMILES for CID 164733886 is [2H]c1c([2H])c([2H])c(-c2cccc3c2-[n+]2[c-]n(-c4cccc(Oc5ccc6c7ccccc7n(-c7cc(C(C)(C)C)ccn7)c6c5)c4)c4cccc(c42)-c2ccccc2-c2ccccc2-3)c([2H])c1[2H].
What is the InChIKey of CID 164733886?
The InChIKey is GESOMMKMVLDUFZ-GYYSHLMMSA-N. The full InChI is InChI=1S/C58H42N4O/c1-58(2,3)39-32-33-59-55(34-39)62-52-28-12-11-24-48(52)49-31-30-42(36-54(49)62)63-41-19-13-18-40(35-41)60-37-61-56-43(38-16-5-4-6-17-38)25-14-26-50(56)46-22-9-7-20-44(46)45-21-8-10-23-47(45)51-27-15-29-53(60)57(51)61/h4-36H,1-3H3/i4D,5D,6D,16D,17D.
What are the key properties of CID 164733886?
CID 164733886 has a molecular weight of 816.03 g/mol, XLogP of 14.27, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for CID 164733886 is sourced from PubChem (CID 164733886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).