1-[4-[(4-indolizin-1-ylphenyl)-[4-(1H-indol-2-yl)phenyl]methyl]phenyl]acridine

C48H33N3 — CID 57318084

IUPAC1-[4-[(4-indolizin-1-ylphenyl)-[4-(1H-indol-2-yl)phenyl]methyl]phenyl]acridine
SMILESc1ccc2nc3cccc(-c4ccc(C(c5ccc(-c6cc7ccccc7[nH]6)cc5)c5ccc(-c6ccn7ccccc67)cc5)cc4)c3cc2c1
InChIInChI=1S/C48H33N3/c1-3-11-43-38(8-1)30-42-40(10-7-13-45(42)49-43)32-15-21-35(22-16-32)48(36-23-17-33(18-24-36)41-27-29-51-28-6-5-14-47(41)51)37-25-19-34(20-26-37)46-31-39-9-2-4-12-44(39)50-46/h1-31,48,50H
InChIKeyNECUDVFYTGDKQW-UHFFFAOYSA-N
MW651.81 g/mol
LogP12.30
Rot. Bonds6

About 1-[4-[(4-indolizin-1-ylphenyl)-[4-(1H-indol-2-yl)phenyl]methyl]phenyl]acridine

1-[4-[(4-indolizin-1-ylphenyl)-[4-(1H-indol-2-yl)phenyl]methyl]phenyl]acridine (PubChem CID 57318084) has the molecular formula C48H33N3 and a molecular weight of 651.81 g/mol. Its IUPAC name is 1-[4-[(4-indolizin-1-ylphenyl)-[4-(1H-indol-2-yl)phenyl]methyl]phenyl]acridine.

Molecular Properties

Compound Name1-[4-[(4-indolizin-1-ylphenyl)-[4-(1H-indol-2-yl)phenyl]methyl]phenyl]acridine
PubChem CID57318084
Molecular FormulaC48H33N3
Molecular Weight651.81 g/mol
Exact Mass651.27
IUPAC Name1-[4-[(4-indolizin-1-ylphenyl)-[4-(1H-indol-2-yl)phenyl]methyl]phenyl]acridine
SMILESc1ccc2nc3cccc(-c4ccc(C(c5ccc(-c6cc7ccccc7[nH]6)cc5)c5ccc(-c6ccn7ccccc67)cc5)cc4)c3cc2c1
InChIInChI=1S/C48H33N3/c1-3-11-43-38(8-1)30-42-40(10-7-13-45(42)49-43)32-15-21-35(22-16-32)48(36-23-17-33(18-24-36)41-27-29-51-28-6-5-14-47(41)51)37-25-19-34(20-26-37)46-31-39-9-2-4-12-44(39)50-46/h1-31,48,50H
InChIKeyNECUDVFYTGDKQW-UHFFFAOYSA-N
XLogP12.30
TPSA33.09 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500651.81
LogP ≤ 512.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[(4-indolizin-1-ylphenyl)-[4-(1H-indol-2-yl)phenyl]methyl]phenyl]acridine?
The IUPAC name of 1-[4-[(4-indolizin-1-ylphenyl)-[4-(1H-indol-2-yl)phenyl]methyl]phenyl]acridine (CID 57318084) is 1-[4-[(4-indolizin-1-ylphenyl)-[4-(1H-indol-2-yl)phenyl]methyl]phenyl]acridine.
What is the SMILES notation for 1-[4-[(4-indolizin-1-ylphenyl)-[4-(1H-indol-2-yl)phenyl]methyl]phenyl]acridine?
The canonical SMILES for 1-[4-[(4-indolizin-1-ylphenyl)-[4-(1H-indol-2-yl)phenyl]methyl]phenyl]acridine is c1ccc2nc3cccc(-c4ccc(C(c5ccc(-c6cc7ccccc7[nH]6)cc5)c5ccc(-c6ccn7ccccc67)cc5)cc4)c3cc2c1.
What is the InChIKey of 1-[4-[(4-indolizin-1-ylphenyl)-[4-(1H-indol-2-yl)phenyl]methyl]phenyl]acridine?
The InChIKey is NECUDVFYTGDKQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H33N3/c1-3-11-43-38(8-1)30-42-40(10-7-13-45(42)49-43)32-15-21-35(22-16-32)48(36-23-17-33(18-24-36)41-27-29-51-28-6-5-14-47(41)51)37-25-19-34(20-26-37)46-31-39-9-2-4-12-44(39)50-46/h1-31,48,50H.
What are the key properties of 1-[4-[(4-indolizin-1-ylphenyl)-[4-(1H-indol-2-yl)phenyl]methyl]phenyl]acridine?
1-[4-[(4-indolizin-1-ylphenyl)-[4-(1H-indol-2-yl)phenyl]methyl]phenyl]acridine has a molecular weight of 651.81 g/mol, XLogP of 12.30, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[(4-indolizin-1-ylphenyl)-[4-(1H-indol-2-yl)phenyl]methyl]phenyl]acridine is sourced from PubChem (CID 57318084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).