CID 140653551

C52H38N4 — CID 140653551

IUPAC—
SMILES[C]1N(Cc2ccccc2)c2ccc(C#Cc3ccc(C#Cc4ccc5c(c4)N(Cc4ccccc4)[C]N5Cc4ccccc4)cc3)cc2N1Cc1ccccc1
InChIInChI=1S/C52H38N4/c1-5-13-45(14-6-1)35-53-39-55(37-47-17-9-3-10-18-47)51-33-43(29-31-49(51)53)27-25-41-21-23-42(24-22-41)26-28-44-30-32-50-52(34-44)56(38-48-19-11-4-12-20-48)40-54(50)36-46-15-7-2-8-16-46/h1-24,29-34H,35-38H2
InChIKeyHKGXTBOPRJAETC-UHFFFAOYSA-N
MW718.90 g/mol
LogP10.53
Rot. Bonds8

About CID 140653551

CID 140653551 (PubChem CID 140653551) has the molecular formula C52H38N4 and a molecular weight of 718.90 g/mol.

Molecular Properties

Compound NameCID 140653551
PubChem CID140653551
Molecular FormulaC52H38N4
Molecular Weight718.90 g/mol
Exact Mass718.31
IUPAC Name—
SMILES[C]1N(Cc2ccccc2)c2ccc(C#Cc3ccc(C#Cc4ccc5c(c4)N(Cc4ccccc4)[C]N5Cc4ccccc4)cc3)cc2N1Cc1ccccc1
InChIInChI=1S/C52H38N4/c1-5-13-45(14-6-1)35-53-39-55(37-47-17-9-3-10-18-47)51-33-43(29-31-49(51)53)27-25-41-21-23-42(24-22-41)26-28-44-30-32-50-52(34-44)56(38-48-19-11-4-12-20-48)40-54(50)36-46-15-7-2-8-16-46/h1-24,29-34H,35-38H2
InChIKeyHKGXTBOPRJAETC-UHFFFAOYSA-N
XLogP10.53
TPSA12.96 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500718.90
LogP ≤ 510.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of CID 140653551?
The IUPAC name of CID 140653551 (CID 140653551) is not available.
What is the SMILES notation for CID 140653551?
The canonical SMILES for CID 140653551 is [C]1N(Cc2ccccc2)c2ccc(C#Cc3ccc(C#Cc4ccc5c(c4)N(Cc4ccccc4)[C]N5Cc4ccccc4)cc3)cc2N1Cc1ccccc1.
What is the InChIKey of CID 140653551?
The InChIKey is HKGXTBOPRJAETC-UHFFFAOYSA-N. The full InChI is InChI=1S/C52H38N4/c1-5-13-45(14-6-1)35-53-39-55(37-47-17-9-3-10-18-47)51-33-43(29-31-49(51)53)27-25-41-21-23-42(24-22-41)26-28-44-30-32-50-52(34-44)56(38-48-19-11-4-12-20-48)40-54(50)36-46-15-7-2-8-16-46/h1-24,29-34H,35-38H2.
What are the key properties of CID 140653551?
CID 140653551 has a molecular weight of 718.90 g/mol, XLogP of 10.53, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for CID 140653551 is sourced from PubChem (CID 140653551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).