CID 139143452

C50H35N3O+4 — CID 139143452

IUPAC—
SMILESOC1=C2c3cccc[cH+]c3/C1=C(\c1ccccc1)c1ccc([nH]1)[C+](c1ccccc1)c1ccc([nH]1)[C+](c1ccccc1)c1ccc([nH]1)[C+]2c1ccccc1
InChIInChI=1S/C50H34N3O/c54-50-48-36-24-14-5-15-25-37(36)49(50)47(35-22-12-4-13-23-35)43-31-29-41(53-43)45(33-18-8-2-9-19-33)39-27-26-38(51-39)44(32-16-6-1-7-17-32)40-28-30-42(52-40)46(48)34-20-10-3-11-21-34/h1-31,51-53H/q+3/p+1/b48-46-
InChIKeyQIKDBIHFANNXEW-XNJRDNTDSA-O
MW693.85 g/mol
LogP11.22
Rot. Bonds4

About CID 139143452

CID 139143452 (PubChem CID 139143452) has the molecular formula C50H35N3O+4 and a molecular weight of 693.85 g/mol.

Molecular Properties

Compound NameCID 139143452
PubChem CID139143452
Molecular FormulaC50H35N3O+4
Molecular Weight693.85 g/mol
Exact Mass693.28
IUPAC Name—
SMILESOC1=C2c3cccc[cH+]c3/C1=C(\c1ccccc1)c1ccc([nH]1)[C+](c1ccccc1)c1ccc([nH]1)[C+](c1ccccc1)c1ccc([nH]1)[C+]2c1ccccc1
InChIInChI=1S/C50H34N3O/c54-50-48-36-24-14-5-15-25-37(36)49(50)47(35-22-12-4-13-23-35)43-31-29-41(53-43)45(33-18-8-2-9-19-33)39-27-26-38(51-39)44(32-16-6-1-7-17-32)40-28-30-42(52-40)46(48)34-20-10-3-11-21-34/h1-31,51-53H/q+3/p+1/b48-46-
InChIKeyQIKDBIHFANNXEW-XNJRDNTDSA-O
XLogP11.22
TPSA67.60 Ų
H-Bond Donors4
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500693.85
LogP ≤ 511.22
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of CID 139143452?
The IUPAC name of CID 139143452 (CID 139143452) is not available.
What is the SMILES notation for CID 139143452?
The canonical SMILES for CID 139143452 is OC1=C2c3cccc[cH+]c3/C1=C(\c1ccccc1)c1ccc([nH]1)[C+](c1ccccc1)c1ccc([nH]1)[C+](c1ccccc1)c1ccc([nH]1)[C+]2c1ccccc1.
What is the InChIKey of CID 139143452?
The InChIKey is QIKDBIHFANNXEW-XNJRDNTDSA-O. The full InChI is InChI=1S/C50H34N3O/c54-50-48-36-24-14-5-15-25-37(36)49(50)47(35-22-12-4-13-23-35)43-31-29-41(53-43)45(33-18-8-2-9-19-33)39-27-26-38(51-39)44(32-16-6-1-7-17-32)40-28-30-42(52-40)46(48)34-20-10-3-11-21-34/h1-31,51-53H/q+3/p+1/b48-46-.
What are the key properties of CID 139143452?
CID 139143452 has a molecular weight of 693.85 g/mol, XLogP of 11.22, 4 rotatable bonds, 4 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for CID 139143452 is sourced from PubChem (CID 139143452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).