4-(4-aminophenyl)-2,3,5,6-tetranaphthalen-1-ylaniline

C52H36N2 — CID 54185977

IUPAC4-(4-aminophenyl)-2,3,5,6-tetranaphthalen-1-ylaniline
SMILESNc1ccc(-c2c(-c3cccc4ccccc34)c(-c3cccc4ccccc34)c(N)c(-c3cccc4ccccc34)c2-c2cccc3ccccc23)cc1
InChIInChI=1S/C52H36N2/c53-38-31-29-37(30-32-38)47-48(43-25-9-17-33-13-1-5-21-39(33)43)50(45-27-11-19-35-15-3-7-23-41(35)45)52(54)51(46-28-12-20-36-16-4-8-24-42(36)46)49(47)44-26-10-18-34-14-2-6-22-40(34)44/h1-32H,53-54H2
InChIKeyPFDGQMBXSLEVJW-UHFFFAOYSA-N
MW688.87 g/mol
LogP13.80
Rot. Bonds5

About 4-(4-aminophenyl)-2,3,5,6-tetranaphthalen-1-ylaniline

4-(4-aminophenyl)-2,3,5,6-tetranaphthalen-1-ylaniline (PubChem CID 54185977) has the molecular formula C52H36N2 and a molecular weight of 688.87 g/mol. Its IUPAC name is 4-(4-aminophenyl)-2,3,5,6-tetranaphthalen-1-ylaniline.

Molecular Properties

Compound Name4-(4-aminophenyl)-2,3,5,6-tetranaphthalen-1-ylaniline
PubChem CID54185977
Molecular FormulaC52H36N2
Molecular Weight688.87 g/mol
Exact Mass688.29
IUPAC Name4-(4-aminophenyl)-2,3,5,6-tetranaphthalen-1-ylaniline
SMILESNc1ccc(-c2c(-c3cccc4ccccc34)c(-c3cccc4ccccc34)c(N)c(-c3cccc4ccccc34)c2-c2cccc3ccccc23)cc1
InChIInChI=1S/C52H36N2/c53-38-31-29-37(30-32-38)47-48(43-25-9-17-33-13-1-5-21-39(33)43)50(45-27-11-19-35-15-3-7-23-41(35)45)52(54)51(46-28-12-20-36-16-4-8-24-42(36)46)49(47)44-26-10-18-34-14-2-6-22-40(34)44/h1-32H,53-54H2
InChIKeyPFDGQMBXSLEVJW-UHFFFAOYSA-N
XLogP13.80
TPSA52.04 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500688.87
LogP ≤ 513.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-(4-aminophenyl)-2,3,5,6-tetranaphthalen-1-ylaniline?
The IUPAC name of 4-(4-aminophenyl)-2,3,5,6-tetranaphthalen-1-ylaniline (CID 54185977) is 4-(4-aminophenyl)-2,3,5,6-tetranaphthalen-1-ylaniline.
What is the SMILES notation for 4-(4-aminophenyl)-2,3,5,6-tetranaphthalen-1-ylaniline?
The canonical SMILES for 4-(4-aminophenyl)-2,3,5,6-tetranaphthalen-1-ylaniline is Nc1ccc(-c2c(-c3cccc4ccccc34)c(-c3cccc4ccccc34)c(N)c(-c3cccc4ccccc34)c2-c2cccc3ccccc23)cc1.
What is the InChIKey of 4-(4-aminophenyl)-2,3,5,6-tetranaphthalen-1-ylaniline?
The InChIKey is PFDGQMBXSLEVJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C52H36N2/c53-38-31-29-37(30-32-38)47-48(43-25-9-17-33-13-1-5-21-39(33)43)50(45-27-11-19-35-15-3-7-23-41(35)45)52(54)51(46-28-12-20-36-16-4-8-24-42(36)46)49(47)44-26-10-18-34-14-2-6-22-40(34)44/h1-32H,53-54H2.
What are the key properties of 4-(4-aminophenyl)-2,3,5,6-tetranaphthalen-1-ylaniline?
4-(4-aminophenyl)-2,3,5,6-tetranaphthalen-1-ylaniline has a molecular weight of 688.87 g/mol, XLogP of 13.80, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-aminophenyl)-2,3,5,6-tetranaphthalen-1-ylaniline is sourced from PubChem (CID 54185977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).