N-[2-[8-(3,5-ditert-butylphenyl)naphthalen-1-yl]cyclohexa-2,4-dien-1-yl]-2-phenanthren-1-yl-N-(4-phenylphenyl)aniline

C62H55N — CID 170291376

IUPACN-[2-[8-(3,5-ditert-butylphenyl)naphthalen-1-yl]cyclohexa-2,4-dien-1-yl]-2-phenanthren-1-yl-N-(4-phenylphenyl)aniline
SMILESCC(C)(C)c1cc(-c2cccc3cccc(C4=CC=CCC4N(c4ccc(-c5ccccc5)cc4)c4ccccc4-c4cccc5c4ccc4ccccc45)c23)cc(C(C)(C)C)c1
InChIInChI=1S/C62H55N/c1-61(2,3)47-39-46(40-48(41-47)62(4,5)6)51-27-16-22-45-23-17-30-57(60(45)51)56-26-13-15-32-59(56)63(49-36-33-43(34-37-49)42-19-8-7-9-20-42)58-31-14-12-25-55(58)53-29-18-28-52-50-24-11-10-21-44(50)35-38-54(52)53/h7-31,33-41,59H,32H2,1-6H3
InChIKeyNEISXKGVGIRILC-UHFFFAOYSA-N
MW814.13 g/mol
LogP17.29
Rot. Bonds7

About N-[2-[8-(3,5-ditert-butylphenyl)naphthalen-1-yl]cyclohexa-2,4-dien-1-yl]-2-phenanthren-1-yl-N-(4-phenylphenyl)aniline

N-[2-[8-(3,5-ditert-butylphenyl)naphthalen-1-yl]cyclohexa-2,4-dien-1-yl]-2-phenanthren-1-yl-N-(4-phenylphenyl)aniline (PubChem CID 170291376) has the molecular formula C62H55N and a molecular weight of 814.13 g/mol. Its IUPAC name is N-[2-[8-(3,5-ditert-butylphenyl)naphthalen-1-yl]cyclohexa-2,4-dien-1-yl]-2-phenanthren-1-yl-N-(4-phenylphenyl)aniline.

Molecular Properties

Compound NameN-[2-[8-(3,5-ditert-butylphenyl)naphthalen-1-yl]cyclohexa-2,4-dien-1-yl]-2-phenanthren-1-yl-N-(4-phenylphenyl)aniline
PubChem CID170291376
Molecular FormulaC62H55N
Molecular Weight814.13 g/mol
Exact Mass813.43
IUPAC NameN-[2-[8-(3,5-ditert-butylphenyl)naphthalen-1-yl]cyclohexa-2,4-dien-1-yl]-2-phenanthren-1-yl-N-(4-phenylphenyl)aniline
SMILESCC(C)(C)c1cc(-c2cccc3cccc(C4=CC=CCC4N(c4ccc(-c5ccccc5)cc4)c4ccccc4-c4cccc5c4ccc4ccccc45)c23)cc(C(C)(C)C)c1
InChIInChI=1S/C62H55N/c1-61(2,3)47-39-46(40-48(41-47)62(4,5)6)51-27-16-22-45-23-17-30-57(60(45)51)56-26-13-15-32-59(56)63(49-36-33-43(34-37-49)42-19-8-7-9-20-42)58-31-14-12-25-55(58)53-29-18-28-52-50-24-11-10-21-44(50)35-38-54(52)53/h7-31,33-41,59H,32H2,1-6H3
InChIKeyNEISXKGVGIRILC-UHFFFAOYSA-N
XLogP17.29
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds7
Heavy Atoms63
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500814.13
LogP ≤ 517.29
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

5-tert-butyl-N-[2-[8-(3,5-ditert-butylphenyl)naphthalen-1-yl]cyclohexa-2,4-dien-1-yl]-N-(3-phenanthren-1-ylphenyl)-2-phenylaniline
CID 170291329
2-(4-tert-butylphenyl)-N-(4-dibenzofuran-4-ylphenyl)-N-[2-(8-phenylnaphthalen-1-yl)cyclohexa-2,4-dien-1-yl]aniline
CID 170294513
5-tert-butyl-N-[2-[8-(3,5-ditert-butylphenyl)naphthalen-1-yl]cyclohexa-2,4-dien-1-yl]-2-phenyl-N-[2-(9-phenylcarbazol-1-yl)phenyl]aniline
CID 170298030
N-[2-[8-(3,5-ditert-butylphenyl)naphthalen-1-yl]phenyl]-N-(2-naphthalen-1-ylphenyl)-2-(4-phenylphenyl)aniline
CID 170291271
2-[8-(3,5-ditert-butylphenyl)naphthalen-1-yl]-N-(3-phenanthren-1-ylphenyl)-N-phenylaniline
CID 170290977
2-dibenzofuran-1-yl-N-[2-[8-(3,5-ditert-butylphenyl)naphthalen-1-yl]phenyl]-N-(2-phenanthren-1-ylphenyl)aniline
CID 170301995
N-[2-[8-(3,5-ditert-butylphenyl)naphthalen-1-yl]phenyl]-N-(2-phenanthren-1-ylphenyl)dibenzofuran-3-amine
CID 170301931
N-(4-tert-butylphenyl)-2-phenanthren-1-yl-N-[2-(8-phenylnaphthalen-1-yl)phenyl]aniline
CID 170289912
N-[2-[8-(3,5-ditert-butylphenyl)naphthalen-1-yl]phenyl]-N-(4-phenanthren-1-ylphenyl)dibenzofuran-1-amine
CID 170301949
2-[8-(3,5-ditert-butylphenyl)naphthalen-1-yl]-N-(4-naphthalen-2-ylphenyl)-N-[4-(4-naphthalen-1-ylphenyl)phenyl]aniline
CID 170303045
2-(4-tert-butylphenyl)-N-[2-[8-(3,5-ditert-butylphenyl)naphthalen-1-yl]phenyl]-N-(4-phenylphenyl)aniline
CID 170288786
N-[2-(3,5-ditert-butylphenyl)phenyl]-2-(8-phenylnaphthalen-1-yl)-N-(4-phenylphenyl)aniline
CID 170288404

Frequently Asked Questions

What is the IUPAC name of N-[2-[8-(3,5-ditert-butylphenyl)naphthalen-1-yl]cyclohexa-2,4-dien-1-yl]-2-phenanthren-1-yl-N-(4-phenylphenyl)aniline?
The IUPAC name of N-[2-[8-(3,5-ditert-butylphenyl)naphthalen-1-yl]cyclohexa-2,4-dien-1-yl]-2-phenanthren-1-yl-N-(4-phenylphenyl)aniline (CID 170291376) is N-[2-[8-(3,5-ditert-butylphenyl)naphthalen-1-yl]cyclohexa-2,4-dien-1-yl]-2-phenanthren-1-yl-N-(4-phenylphenyl)aniline.
What is the SMILES notation for N-[2-[8-(3,5-ditert-butylphenyl)naphthalen-1-yl]cyclohexa-2,4-dien-1-yl]-2-phenanthren-1-yl-N-(4-phenylphenyl)aniline?
The canonical SMILES for N-[2-[8-(3,5-ditert-butylphenyl)naphthalen-1-yl]cyclohexa-2,4-dien-1-yl]-2-phenanthren-1-yl-N-(4-phenylphenyl)aniline is CC(C)(C)c1cc(-c2cccc3cccc(C4=CC=CCC4N(c4ccc(-c5ccccc5)cc4)c4ccccc4-c4cccc5c4ccc4ccccc45)c23)cc(C(C)(C)C)c1.
What is the InChIKey of N-[2-[8-(3,5-ditert-butylphenyl)naphthalen-1-yl]cyclohexa-2,4-dien-1-yl]-2-phenanthren-1-yl-N-(4-phenylphenyl)aniline?
The InChIKey is NEISXKGVGIRILC-UHFFFAOYSA-N. The full InChI is InChI=1S/C62H55N/c1-61(2,3)47-39-46(40-48(41-47)62(4,5)6)51-27-16-22-45-23-17-30-57(60(45)51)56-26-13-15-32-59(56)63(49-36-33-43(34-37-49)42-19-8-7-9-20-42)58-31-14-12-25-55(58)53-29-18-28-52-50-24-11-10-21-44(50)35-38-54(52)53/h7-31,33-41,59H,32H2,1-6H3.
What are the key properties of N-[2-[8-(3,5-ditert-butylphenyl)naphthalen-1-yl]cyclohexa-2,4-dien-1-yl]-2-phenanthren-1-yl-N-(4-phenylphenyl)aniline?
N-[2-[8-(3,5-ditert-butylphenyl)naphthalen-1-yl]cyclohexa-2,4-dien-1-yl]-2-phenanthren-1-yl-N-(4-phenylphenyl)aniline has a molecular weight of 814.13 g/mol, XLogP of 17.29, 7 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[8-(3,5-ditert-butylphenyl)naphthalen-1-yl]cyclohexa-2,4-dien-1-yl]-2-phenanthren-1-yl-N-(4-phenylphenyl)aniline is sourced from PubChem (CID 170291376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).