CID 171048138

C72H53N5O — CID 171048138

IUPAC—
SMILES[2H]C([2H])([2H])c1cccc(C([2H])([2H])[2H])c1-c1ccc2c(c1)-c1cccc(-n3c4ccccc4c4ccccc43)c1-[n+]1[c-]n(-c3cccc(Oc4ccc5c6ccccc6n(-c6cc(C(C)(C)C)ccn6)c5c4)c3)c3cccc(c31)-c1ccccc1-2
InChIInChI=1S/C72H53N5O/c1-45-18-14-19-46(2)69(45)47-34-36-54-52-22-6-7-23-53(52)59-27-16-32-65-70(59)75(71-60(61(54)40-47)28-17-33-66(71)76-62-29-11-8-24-55(62)56-25-9-12-30-63(56)76)44-74(65)49-20-15-21-50(42-49)78-51-35-37-58-57-26-10-13-31-64(57)77(67(58)43-51)68-41-48(38-39-73-68)72(3,4)5/h6-43H,1-5H3/i1D3,2D3
InChIKeyXDOPTTGHDLLREB-WFGJKAKNSA-N
MW1010.29 g/mol
LogP17.98
Rot. Bonds8

About CID 171048138

CID 171048138 (PubChem CID 171048138) has the molecular formula C72H53N5O and a molecular weight of 1010.29 g/mol.

Molecular Properties

Compound NameCID 171048138
PubChem CID171048138
Molecular FormulaC72H53N5O
Molecular Weight1010.29 g/mol
Exact Mass1009.46
IUPAC Name—
SMILES[2H]C([2H])([2H])c1cccc(C([2H])([2H])[2H])c1-c1ccc2c(c1)-c1cccc(-n3c4ccccc4c4ccccc43)c1-[n+]1[c-]n(-c3cccc(Oc4ccc5c6ccccc6n(-c6cc(C(C)(C)C)ccn6)c5c4)c3)c3cccc(c31)-c1ccccc1-2
InChIInChI=1S/C72H53N5O/c1-45-18-14-19-46(2)69(45)47-34-36-54-52-22-6-7-23-53(52)59-27-16-32-65-70(59)75(71-60(61(54)40-47)28-17-33-66(71)76-62-29-11-8-24-55(62)56-25-9-12-30-63(56)76)44-74(65)49-20-15-21-50(42-49)78-51-35-37-58-57-26-10-13-31-64(57)77(67(58)43-51)68-41-48(38-39-73-68)72(3,4)5/h6-43H,1-5H3/i1D3,2D3
InChIKeyXDOPTTGHDLLREB-WFGJKAKNSA-N
XLogP17.98
TPSA40.79 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms78
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001010.29
LogP ≤ 517.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze CID 171048138 with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

CID 171046525
CID 171046525
CID 171047708
CID 171047708
CID 171047896
CID 171047896
CID 171048374
CID 171048374
CID 171048278
CID 171048278
CID 171047918
CID 171047918
CID 171046756
CID 171046756
CID 171047234
CID 171047234
CID 164733886
CID 164733886
2-[3-[3-[2,6-bis(2,3,4,5,6-pentadeuteriophenyl)phenyl]-6-[2,6-bis(trideuteriomethyl)phenyl]-2H-benzimidazol-3-ium-2-id-1-yl]phenoxy]-9-(4-tert-butyl-2-pyridinyl)carbazole
CID 157389128
CID 171048118
CID 171048118
CID 171047548
CID 171047548

Frequently Asked Questions

What is the IUPAC name of CID 171048138?
The IUPAC name of CID 171048138 (CID 171048138) is not available.
What is the SMILES notation for CID 171048138?
The canonical SMILES for CID 171048138 is [2H]C([2H])([2H])c1cccc(C([2H])([2H])[2H])c1-c1ccc2c(c1)-c1cccc(-n3c4ccccc4c4ccccc43)c1-[n+]1[c-]n(-c3cccc(Oc4ccc5c6ccccc6n(-c6cc(C(C)(C)C)ccn6)c5c4)c3)c3cccc(c31)-c1ccccc1-2.
What is the InChIKey of CID 171048138?
The InChIKey is XDOPTTGHDLLREB-WFGJKAKNSA-N. The full InChI is InChI=1S/C72H53N5O/c1-45-18-14-19-46(2)69(45)47-34-36-54-52-22-6-7-23-53(52)59-27-16-32-65-70(59)75(71-60(61(54)40-47)28-17-33-66(71)76-62-29-11-8-24-55(62)56-25-9-12-30-63(56)76)44-74(65)49-20-15-21-50(42-49)78-51-35-37-58-57-26-10-13-31-64(57)77(67(58)43-51)68-41-48(38-39-73-68)72(3,4)5/h6-43H,1-5H3/i1D3,2D3.
What are the key properties of CID 171048138?
CID 171048138 has a molecular weight of 1010.29 g/mol, XLogP of 17.98, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for CID 171048138 is sourced from PubChem (CID 171048138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).