CID 167382438

C52H57N4O+ — CID 167382438

IUPAC—
SMILESCC(C)(C)c1cccc([N@+]23[CH-][N+]2(c2cccc(Oc4ccc5c6ccc(C(C)(C)C)cc6n(-c6cc(C(C)(C)C)ccn6)c5c4)c2)c2ccc(C(C)(C)C)cc23)c1
InChIInChI=1S/C52H57N4O/c1-49(2,3)34-15-13-16-38(27-34)56-33-55(56,46-24-20-36(29-47(46)56)51(7,8)9)39-17-14-18-40(31-39)57-41-21-23-43-42-22-19-35(50(4,5)6)28-44(42)54(45(43)32-41)48-30-37(25-26-53-48)52(10,11)12/h13-33H,1-12H3/q+1/t55?,56-/m0/s1
InChIKeyLNZKDWPEICARRS-POGSWUJUSA-N
MW754.05 g/mol
LogP14.50
Rot. Bonds5

About CID 167382438

CID 167382438 (PubChem CID 167382438) has the molecular formula C52H57N4O+ and a molecular weight of 754.05 g/mol.

Molecular Properties

Compound NameCID 167382438
PubChem CID167382438
Molecular FormulaC52H57N4O+
Molecular Weight754.05 g/mol
Exact Mass753.45
IUPAC Name—
SMILESCC(C)(C)c1cccc([N@+]23[CH-][N+]2(c2cccc(Oc4ccc5c6ccc(C(C)(C)C)cc6n(-c6cc(C(C)(C)C)ccn6)c5c4)c2)c2ccc(C(C)(C)C)cc23)c1
InChIInChI=1S/C52H57N4O/c1-49(2,3)34-15-13-16-38(27-34)56-33-55(56,46-24-20-36(29-47(46)56)51(7,8)9)39-17-14-18-40(31-39)57-41-21-23-43-42-22-19-35(50(4,5)6)28-44(42)54(45(43)32-41)48-30-37(25-26-53-48)52(10,11)12/h13-33H,1-12H3/q+1/t55?,56-/m0/s1
InChIKeyLNZKDWPEICARRS-POGSWUJUSA-N
XLogP14.50
TPSA27.05 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500754.05
LogP ≤ 514.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Related Compounds

CID 167382266
CID 167382266
CID 167381693
CID 167381693
CID 167381712
CID 167381712
CID 167382401
CID 167382401
CID 167382638
CID 167382638
CID 167381809
CID 167381809
CID 167381870
CID 167381870
CID 167381916
CID 167381916
CID 167382076
CID 167382076
CID 167382443
CID 167382443
CID 167381804
CID 167381804
2-[9-(4-tert-butyl-2-pyridinyl)carbazol-2-yl]oxy-9-pyridin-2-ylcarbazole
CID 160515375

Frequently Asked Questions

What is the IUPAC name of CID 167382438?
The IUPAC name of CID 167382438 (CID 167382438) is not available.
What is the SMILES notation for CID 167382438?
The canonical SMILES for CID 167382438 is CC(C)(C)c1cccc([N@+]23[CH-][N+]2(c2cccc(Oc4ccc5c6ccc(C(C)(C)C)cc6n(-c6cc(C(C)(C)C)ccn6)c5c4)c2)c2ccc(C(C)(C)C)cc23)c1.
What is the InChIKey of CID 167382438?
The InChIKey is LNZKDWPEICARRS-POGSWUJUSA-N. The full InChI is InChI=1S/C52H57N4O/c1-49(2,3)34-15-13-16-38(27-34)56-33-55(56,46-24-20-36(29-47(46)56)51(7,8)9)39-17-14-18-40(31-39)57-41-21-23-43-42-22-19-35(50(4,5)6)28-44(42)54(45(43)32-41)48-30-37(25-26-53-48)52(10,11)12/h13-33H,1-12H3/q+1/t55?,56-/m0/s1.
What are the key properties of CID 167382438?
CID 167382438 has a molecular weight of 754.05 g/mol, XLogP of 14.50, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for CID 167382438 is sourced from PubChem (CID 167382438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).