N-(4-tert-butylphenyl)-2-phenanthren-1-yl-N-[2-(8-phenylnaphthalen-1-yl)phenyl]aniline

C52H41N — CID 170289912

IUPACN-(4-tert-butylphenyl)-2-phenanthren-1-yl-N-[2-(8-phenylnaphthalen-1-yl)phenyl]aniline
SMILESCC(C)(C)c1ccc(N(c2ccccc2-c2cccc3c2ccc2ccccc23)c2ccccc2-c2cccc3cccc(-c4ccccc4)c23)cc1
InChIInChI=1S/C52H41N/c1-52(2,3)39-31-33-40(34-32-39)53(49-28-11-9-22-46(49)44-26-15-25-43-41-21-8-7-18-37(41)30-35-45(43)44)50-29-12-10-23-47(50)48-27-14-20-38-19-13-24-42(51(38)48)36-16-5-4-6-17-36/h4-35H,1-3H3
InChIKeyWETVLBHWLVLJRJ-UHFFFAOYSA-N
MW679.91 g/mol
LogP14.91
Rot. Bonds6

About N-(4-tert-butylphenyl)-2-phenanthren-1-yl-N-[2-(8-phenylnaphthalen-1-yl)phenyl]aniline

N-(4-tert-butylphenyl)-2-phenanthren-1-yl-N-[2-(8-phenylnaphthalen-1-yl)phenyl]aniline (PubChem CID 170289912) has the molecular formula C52H41N and a molecular weight of 679.91 g/mol. Its IUPAC name is N-(4-tert-butylphenyl)-2-phenanthren-1-yl-N-[2-(8-phenylnaphthalen-1-yl)phenyl]aniline.

Molecular Properties

Compound NameN-(4-tert-butylphenyl)-2-phenanthren-1-yl-N-[2-(8-phenylnaphthalen-1-yl)phenyl]aniline
PubChem CID170289912
Molecular FormulaC52H41N
Molecular Weight679.91 g/mol
Exact Mass679.32
IUPAC NameN-(4-tert-butylphenyl)-2-phenanthren-1-yl-N-[2-(8-phenylnaphthalen-1-yl)phenyl]aniline
SMILESCC(C)(C)c1ccc(N(c2ccccc2-c2cccc3c2ccc2ccccc23)c2ccccc2-c2cccc3cccc(-c4ccccc4)c23)cc1
InChIInChI=1S/C52H41N/c1-52(2,3)39-31-33-40(34-32-39)53(49-28-11-9-22-46(49)44-26-15-25-43-41-21-8-7-18-37(41)30-35-45(43)44)50-29-12-10-23-47(50)48-27-14-20-38-19-13-24-42(51(38)48)36-16-5-4-6-17-36/h4-35H,1-3H3
InChIKeyWETVLBHWLVLJRJ-UHFFFAOYSA-N
XLogP14.91
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500679.91
LogP ≤ 514.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Related Compounds

N-(4-tert-butylphenyl)-2-phenyl-N-[2-(8-phenylnaphthalen-1-yl)phenyl]aniline
CID 170288466
4-tert-butyl-N-(2-phenanthren-1-ylphenyl)-2-phenyl-N-[2-(8-phenylnaphthalen-1-yl)phenyl]aniline
CID 170289851
2-(4-tert-butylphenyl)-N-(3-naphthalen-1-ylphenyl)-N-[2-(8-phenylnaphthalen-1-yl)phenyl]aniline
CID 170290050
2-[8-(3,5-ditert-butylphenyl)naphthalen-1-yl]-N-(3-phenanthren-1-ylphenyl)-N-phenylaniline
CID 170290977
2-(4-tert-butylphenyl)-N-[2-[8-(3,5-ditert-butylphenyl)naphthalen-1-yl]phenyl]-N-(4-phenylphenyl)aniline
CID 170288786
4-tert-butyl-2-phenyl-N-[2-(8-phenylnaphthalen-1-yl)phenyl]-N-(4-phenylphenyl)aniline
CID 170288386
3,5-ditert-butyl-N,N-bis[2-(8-phenylnaphthalen-1-yl)phenyl]aniline
CID 170289908
N-[2-[8-(3,5-ditert-butylphenyl)naphthalen-1-yl]phenyl]-N-(4-phenanthren-1-ylphenyl)dibenzofuran-1-amine
CID 170301949
5-tert-butyl-N-(3-naphthalen-1-ylphenyl)-2-phenyl-N-[2-(8-phenylnaphthalen-1-yl)phenyl]aniline
CID 170290061
N-(4-tert-butylphenyl)-N-[2-(9-phenylcarbazol-1-yl)phenyl]-2-(8-phenylnaphthalen-1-yl)aniline
CID 170297506
N-[2-(3,5-ditert-butylphenyl)phenyl]-2-(8-phenylnaphthalen-1-yl)-N-(4-phenylphenyl)aniline
CID 170288404
N-(4-tert-butylphenyl)-N-(4-dibenzothiophen-4-ylphenyl)-2-(8-phenylnaphthalen-1-yl)aniline
CID 170294488

Frequently Asked Questions

What is the IUPAC name of N-(4-tert-butylphenyl)-2-phenanthren-1-yl-N-[2-(8-phenylnaphthalen-1-yl)phenyl]aniline?
The IUPAC name of N-(4-tert-butylphenyl)-2-phenanthren-1-yl-N-[2-(8-phenylnaphthalen-1-yl)phenyl]aniline (CID 170289912) is N-(4-tert-butylphenyl)-2-phenanthren-1-yl-N-[2-(8-phenylnaphthalen-1-yl)phenyl]aniline.
What is the SMILES notation for N-(4-tert-butylphenyl)-2-phenanthren-1-yl-N-[2-(8-phenylnaphthalen-1-yl)phenyl]aniline?
The canonical SMILES for N-(4-tert-butylphenyl)-2-phenanthren-1-yl-N-[2-(8-phenylnaphthalen-1-yl)phenyl]aniline is CC(C)(C)c1ccc(N(c2ccccc2-c2cccc3c2ccc2ccccc23)c2ccccc2-c2cccc3cccc(-c4ccccc4)c23)cc1.
What is the InChIKey of N-(4-tert-butylphenyl)-2-phenanthren-1-yl-N-[2-(8-phenylnaphthalen-1-yl)phenyl]aniline?
The InChIKey is WETVLBHWLVLJRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C52H41N/c1-52(2,3)39-31-33-40(34-32-39)53(49-28-11-9-22-46(49)44-26-15-25-43-41-21-8-7-18-37(41)30-35-45(43)44)50-29-12-10-23-47(50)48-27-14-20-38-19-13-24-42(51(38)48)36-16-5-4-6-17-36/h4-35H,1-3H3.
What are the key properties of N-(4-tert-butylphenyl)-2-phenanthren-1-yl-N-[2-(8-phenylnaphthalen-1-yl)phenyl]aniline?
N-(4-tert-butylphenyl)-2-phenanthren-1-yl-N-[2-(8-phenylnaphthalen-1-yl)phenyl]aniline has a molecular weight of 679.91 g/mol, XLogP of 14.91, 6 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-tert-butylphenyl)-2-phenanthren-1-yl-N-[2-(8-phenylnaphthalen-1-yl)phenyl]aniline is sourced from PubChem (CID 170289912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).