4-(5-naphthalen-1-ylanthracen-1-yl)-N,N-diphenylaniline

C42H29N — CID 142716868

IUPAC4-(5-naphthalen-1-ylanthracen-1-yl)-N,N-diphenylaniline
SMILESc1ccc(N(c2ccccc2)c2ccc(-c3cccc4cc5c(-c6cccc7ccccc67)cccc5cc34)cc2)cc1
InChIInChI=1S/C42H29N/c1-3-16-34(17-4-1)43(35-18-5-2-6-19-35)36-26-24-31(25-27-36)38-21-10-14-32-29-42-33(28-41(32)38)15-11-23-40(42)39-22-9-13-30-12-7-8-20-37(30)39/h1-29H
InChIKeyCAVMDQCZASUBTF-UHFFFAOYSA-N
MW547.70 g/mol
LogP11.95
Rot. Bonds5

About 4-(5-naphthalen-1-ylanthracen-1-yl)-N,N-diphenylaniline

4-(5-naphthalen-1-ylanthracen-1-yl)-N,N-diphenylaniline (PubChem CID 142716868) has the molecular formula C42H29N and a molecular weight of 547.70 g/mol. Its IUPAC name is 4-(5-naphthalen-1-ylanthracen-1-yl)-N,N-diphenylaniline.

Molecular Properties

Compound Name4-(5-naphthalen-1-ylanthracen-1-yl)-N,N-diphenylaniline
PubChem CID142716868
Molecular FormulaC42H29N
Molecular Weight547.70 g/mol
Exact Mass547.23
IUPAC Name4-(5-naphthalen-1-ylanthracen-1-yl)-N,N-diphenylaniline
SMILESc1ccc(N(c2ccccc2)c2ccc(-c3cccc4cc5c(-c6cccc7ccccc67)cccc5cc34)cc2)cc1
InChIInChI=1S/C42H29N/c1-3-16-34(17-4-1)43(35-18-5-2-6-19-35)36-26-24-31(25-27-36)38-21-10-14-32-29-42-33(28-41(32)38)15-11-23-40(42)39-22-9-13-30-12-7-8-20-37(30)39/h1-29H
InChIKeyCAVMDQCZASUBTF-UHFFFAOYSA-N
XLogP11.95
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500547.70
LogP ≤ 511.95
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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Related Compounds

4-[4-[4-(4-naphthalen-1-yl-N-(4-naphthalen-1-ylphenyl)anilino)phenyl]phenyl]-N,N-diphenylaniline;N-[4-[4-[4-(4-naphthalen-1-yl-N-(4-naphthalen-1-ylphenyl)anilino)phenyl]phenyl]phenyl]-4-phenyl-N-(4-phenylphenyl)aniline;4-phenyl-N-(4-phenylphenyl)-N-[4-[4-[4-[4-(4-phenylphenyl)-N-[4-(4-phenylphenyl)phenyl]anilino]phenyl]phenyl]phenyl]aniline
CID 159367730
4-naphthalen-1-yl-N-phenyl-N-[4-(4-phenylnaphthalen-1-yl)phenyl]naphthalen-2-amine
CID 166589751
4-N-[4-(7-naphthalen-1-ylnaphthalen-1-yl)phenyl]-1-N,4-N-diphenyl-1-N-(4-phenylphenyl)benzene-1,4-diamine
CID 176588104
N-(4-naphthalen-1-ylphenyl)-N-(4-phenanthren-9-ylphenyl)-4-[2-[2-(2-phenylphenyl)phenyl]phenyl]aniline
CID 172501733
3-naphthalen-1-yl-N-[4-(4-naphthalen-1-ylphenyl)phenyl]-N-[4-[2-[2-(2-phenylphenyl)phenyl]phenyl]phenyl]aniline
CID 172501995
N-[4-(3,5-diphenylphenyl)phenyl]-4-naphthalen-1-yl-N-(4-naphthalen-1-ylphenyl)aniline
CID 130353837
ethane;N-(4-naphthalen-1-ylphenyl)-N,4-diphenylaniline
CID 143813904
N-(4-naphthalen-1-ylphenyl)-4-(2-phenanthren-9-ylphenyl)-N-(4-phenanthren-9-ylphenyl)aniline
CID 163547627
4-(3-naphthalen-1-yl-4-phenylphenyl)-N,N-diphenylaniline
CID 164831564
N,N-bis(4-naphthalen-1-ylphenyl)-4-(7-phenylphenanthren-2-yl)aniline
CID 138742492
N-[4-[4-(N-(3,5-diphenylphenyl)-4-naphthalen-1-ylanilino)phenyl]phenyl]-N-(4-naphthalen-1-ylphenyl)-3,5-diphenylaniline
CID 58900796
3-naphthalen-1-yl-N-(4-phenanthren-2-ylphenyl)-N-[4-[2-[2-(2-phenylphenyl)phenyl]phenyl]phenyl]aniline
CID 172502599

Frequently Asked Questions

What is the IUPAC name of 4-(5-naphthalen-1-ylanthracen-1-yl)-N,N-diphenylaniline?
The IUPAC name of 4-(5-naphthalen-1-ylanthracen-1-yl)-N,N-diphenylaniline (CID 142716868) is 4-(5-naphthalen-1-ylanthracen-1-yl)-N,N-diphenylaniline.
What is the SMILES notation for 4-(5-naphthalen-1-ylanthracen-1-yl)-N,N-diphenylaniline?
The canonical SMILES for 4-(5-naphthalen-1-ylanthracen-1-yl)-N,N-diphenylaniline is c1ccc(N(c2ccccc2)c2ccc(-c3cccc4cc5c(-c6cccc7ccccc67)cccc5cc34)cc2)cc1.
What is the InChIKey of 4-(5-naphthalen-1-ylanthracen-1-yl)-N,N-diphenylaniline?
The InChIKey is CAVMDQCZASUBTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H29N/c1-3-16-34(17-4-1)43(35-18-5-2-6-19-35)36-26-24-31(25-27-36)38-21-10-14-32-29-42-33(28-41(32)38)15-11-23-40(42)39-22-9-13-30-12-7-8-20-37(30)39/h1-29H.
What are the key properties of 4-(5-naphthalen-1-ylanthracen-1-yl)-N,N-diphenylaniline?
4-(5-naphthalen-1-ylanthracen-1-yl)-N,N-diphenylaniline has a molecular weight of 547.70 g/mol, XLogP of 11.95, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(5-naphthalen-1-ylanthracen-1-yl)-N,N-diphenylaniline is sourced from PubChem (CID 142716868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).