CID 171046525

C72H53N5O — CID 171046525

IUPAC—
SMILES[2H]C([2H])([2H])c1cccc(C([2H])([2H])[2H])c1-c1cc2c(c(-n3c4ccccc4c4ccccc43)c1)-[n+]1[c-]n(-c3cccc(Oc4ccc5c6ccccc6n(-c6cc(C(C)(C)C)ccn6)c5c4)c3)c3cccc(c31)-c1ccccc1-c1ccccc1-2
InChIInChI=1S/C72H53N5O/c1-45-19-16-20-46(2)69(45)47-39-61-55-26-9-7-24-53(55)52-23-6-8-25-54(52)60-30-18-34-65-70(60)75(71(61)67(40-47)76-62-31-13-10-27-56(62)57-28-11-14-32-63(57)76)44-74(65)49-21-17-22-50(42-49)78-51-35-36-59-58-29-12-15-33-64(58)77(66(59)43-51)68-41-48(37-38-73-68)72(3,4)5/h6-43H,1-5H3/i1D3,2D3
InChIKeyXYMQMHVBBRYCQN-WFGJKAKNSA-N
MW1010.29 g/mol
LogP17.98
Rot. Bonds8

About CID 171046525

CID 171046525 (PubChem CID 171046525) has the molecular formula C72H53N5O and a molecular weight of 1010.29 g/mol.

Molecular Properties

Compound NameCID 171046525
PubChem CID171046525
Molecular FormulaC72H53N5O
Molecular Weight1010.29 g/mol
Exact Mass1009.46
IUPAC Name—
SMILES[2H]C([2H])([2H])c1cccc(C([2H])([2H])[2H])c1-c1cc2c(c(-n3c4ccccc4c4ccccc43)c1)-[n+]1[c-]n(-c3cccc(Oc4ccc5c6ccccc6n(-c6cc(C(C)(C)C)ccn6)c5c4)c3)c3cccc(c31)-c1ccccc1-c1ccccc1-2
InChIInChI=1S/C72H53N5O/c1-45-19-16-20-46(2)69(45)47-39-61-55-26-9-7-24-53(55)52-23-6-8-25-54(52)60-30-18-34-65-70(60)75(71(61)67(40-47)76-62-31-13-10-27-56(62)57-28-11-14-32-63(57)76)44-74(65)49-21-17-22-50(42-49)78-51-35-36-59-58-29-12-15-33-64(58)77(66(59)43-51)68-41-48(37-38-73-68)72(3,4)5/h6-43H,1-5H3/i1D3,2D3
InChIKeyXYMQMHVBBRYCQN-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'}

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Related Compounds

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CID 171048374
CID 171048374
CID 171047244
CID 171047244
CID 171047548
CID 171047548
CID 171046870
CID 171046870
CID 171046756
CID 171046756
CID 171047918
CID 171047918
CID 164733886
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CID 171047234
CID 171047234

Frequently Asked Questions

What is the IUPAC name of CID 171046525?
The IUPAC name of CID 171046525 (CID 171046525) is not available.
What is the SMILES notation for CID 171046525?
The canonical SMILES for CID 171046525 is [2H]C([2H])([2H])c1cccc(C([2H])([2H])[2H])c1-c1cc2c(c(-n3c4ccccc4c4ccccc43)c1)-[n+]1[c-]n(-c3cccc(Oc4ccc5c6ccccc6n(-c6cc(C(C)(C)C)ccn6)c5c4)c3)c3cccc(c31)-c1ccccc1-c1ccccc1-2.
What is the InChIKey of CID 171046525?
The InChIKey is XYMQMHVBBRYCQN-WFGJKAKNSA-N. The full InChI is InChI=1S/C72H53N5O/c1-45-19-16-20-46(2)69(45)47-39-61-55-26-9-7-24-53(55)52-23-6-8-25-54(52)60-30-18-34-65-70(60)75(71(61)67(40-47)76-62-31-13-10-27-56(62)57-28-11-14-32-63(57)76)44-74(65)49-21-17-22-50(42-49)78-51-35-36-59-58-29-12-15-33-64(58)77(66(59)43-51)68-41-48(37-38-73-68)72(3,4)5/h6-43H,1-5H3/i1D3,2D3.
What are the key properties of CID 171046525?
CID 171046525 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 171046525 is sourced from PubChem (CID 171046525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).