N,N-di(anthracen-1-yl)anthracen-1-amine

C42H27N — CID 87248619

IUPACN,N-di(anthracen-1-yl)anthracen-1-amine
SMILESc1ccc2cc3c(N(c4cccc5cc6ccccc6cc45)c4cccc5cc6ccccc6cc45)cccc3cc2c1
InChIInChI=1S/C42H27N/c1-4-13-31-25-37-34(22-28(31)10-1)16-7-19-40(37)43(41-20-8-17-35-23-29-11-2-5-14-32(29)26-38(35)41)42-21-9-18-36-24-30-12-3-6-15-33(30)27-39(36)42/h1-27H
InChIKeyZAKZNNRAOXZJQL-UHFFFAOYSA-N
MW545.69 g/mol
LogP12.08
Rot. Bonds3

About N,N-di(anthracen-1-yl)anthracen-1-amine

N,N-di(anthracen-1-yl)anthracen-1-amine (PubChem CID 87248619) has the molecular formula C42H27N and a molecular weight of 545.69 g/mol. Its IUPAC name is N,N-di(anthracen-1-yl)anthracen-1-amine.

Molecular Properties

Compound NameN,N-di(anthracen-1-yl)anthracen-1-amine
PubChem CID87248619
Molecular FormulaC42H27N
Molecular Weight545.69 g/mol
Exact Mass545.21
IUPAC NameN,N-di(anthracen-1-yl)anthracen-1-amine
SMILESc1ccc2cc3c(N(c4cccc5cc6ccccc6cc45)c4cccc5cc6ccccc6cc45)cccc3cc2c1
InChIInChI=1S/C42H27N/c1-4-13-31-25-37-34(22-28(31)10-1)16-7-19-40(37)43(41-20-8-17-35-23-29-11-2-5-14-32(29)26-38(35)41)42-21-9-18-36-24-30-12-3-6-15-33(30)27-39(36)42/h1-27H
InChIKeyZAKZNNRAOXZJQL-UHFFFAOYSA-N
XLogP12.08
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500545.69
LogP ≤ 512.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N,N-di(anthracen-1-yl)anthracen-1-amine?
The IUPAC name of N,N-di(anthracen-1-yl)anthracen-1-amine (CID 87248619) is N,N-di(anthracen-1-yl)anthracen-1-amine.
What is the SMILES notation for N,N-di(anthracen-1-yl)anthracen-1-amine?
The canonical SMILES for N,N-di(anthracen-1-yl)anthracen-1-amine is c1ccc2cc3c(N(c4cccc5cc6ccccc6cc45)c4cccc5cc6ccccc6cc45)cccc3cc2c1.
What is the InChIKey of N,N-di(anthracen-1-yl)anthracen-1-amine?
The InChIKey is ZAKZNNRAOXZJQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H27N/c1-4-13-31-25-37-34(22-28(31)10-1)16-7-19-40(37)43(41-20-8-17-35-23-29-11-2-5-14-32(29)26-38(35)41)42-21-9-18-36-24-30-12-3-6-15-33(30)27-39(36)42/h1-27H.
What are the key properties of N,N-di(anthracen-1-yl)anthracen-1-amine?
N,N-di(anthracen-1-yl)anthracen-1-amine has a molecular weight of 545.69 g/mol, XLogP of 12.08, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-di(anthracen-1-yl)anthracen-1-amine is sourced from PubChem (CID 87248619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).