N-[4-(1-adamantyl)phenyl]-N-(3-phenanthren-9-ylphenyl)-2,5-diphenylaniline

C54H45N — CID 177079809

IUPACN-[4-(1-adamantyl)phenyl]-N-(3-phenanthren-9-ylphenyl)-2,5-diphenylaniline
SMILESc1ccc(-c2ccc(-c3ccccc3)c(N(c3ccc(C45CC6CC(CC(C6)C4)C5)cc3)c3cccc(-c4cc5ccccc5c5ccccc45)c3)c2)cc1
InChIInChI=1S/C54H45N/c1-3-12-40(13-4-1)42-22-27-49(41-14-5-2-6-15-41)53(33-42)55(46-25-23-45(24-26-46)54-34-37-28-38(35-54)30-39(29-37)36-54)47-18-11-17-43(31-47)52-32-44-16-7-8-19-48(44)50-20-9-10-21-51(50)52/h1-27,31-33,37-39H,28-30,34-36H2
InChIKeyKJLPQEGTGWNERZ-UHFFFAOYSA-N
MW707.96 g/mol
LogP14.93
Rot. Bonds7

About N-[4-(1-adamantyl)phenyl]-N-(3-phenanthren-9-ylphenyl)-2,5-diphenylaniline

N-[4-(1-adamantyl)phenyl]-N-(3-phenanthren-9-ylphenyl)-2,5-diphenylaniline (PubChem CID 177079809) has the molecular formula C54H45N and a molecular weight of 707.96 g/mol. Its IUPAC name is N-[4-(1-adamantyl)phenyl]-N-(3-phenanthren-9-ylphenyl)-2,5-diphenylaniline.

Molecular Properties

Compound NameN-[4-(1-adamantyl)phenyl]-N-(3-phenanthren-9-ylphenyl)-2,5-diphenylaniline
PubChem CID177079809
Molecular FormulaC54H45N
Molecular Weight707.96 g/mol
Exact Mass707.36
IUPAC NameN-[4-(1-adamantyl)phenyl]-N-(3-phenanthren-9-ylphenyl)-2,5-diphenylaniline
SMILESc1ccc(-c2ccc(-c3ccccc3)c(N(c3ccc(C45CC6CC(CC(C6)C4)C5)cc3)c3cccc(-c4cc5ccccc5c5ccccc45)c3)c2)cc1
InChIInChI=1S/C54H45N/c1-3-12-40(13-4-1)42-22-27-49(41-14-5-2-6-15-41)53(33-42)55(46-25-23-45(24-26-46)54-34-37-28-38(35-54)30-39(29-37)36-54)47-18-11-17-43(31-47)52-32-44-16-7-8-19-48(44)50-20-9-10-21-51(50)52/h1-27,31-33,37-39H,28-30,34-36H2
InChIKeyKJLPQEGTGWNERZ-UHFFFAOYSA-N
XLogP14.93
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds7
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500707.96
LogP ≤ 514.93
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-naphthalen-1-ylphenyl)-5-phenanthren-9-yl-N-(4-phenanthren-9-ylphenyl)-2-phenylaniline
CID 167234610
N-(3-phenanthren-9-ylphenyl)-2,6-diphenyl-N-(4-phenylphenyl)aniline
CID 177079964
N-[4-[4-(1-adamantyl)phenyl]phenyl]-2-naphthalen-1-yl-N-(4-phenylphenyl)aniline
CID 130197529
3-phenanthren-9-yl-N,N-bis(4-phenylphenyl)aniline;3-phenanthren-9-yl-N-phenyl-N-(4-phenylphenyl)aniline;N-(3-phenanthren-9-ylphenyl)-3-(3-phenylphenyl)-N-(4-phenylphenyl)aniline;3-phenanthren-9-yl-N-(4-phenylphenyl)-N-[4-(3-phenylphenyl)phenyl]aniline
CID 159059412
N-[4-[4-(1-adamantyl)phenyl]phenyl]-N-[3-(8-phenylnaphthalen-1-yl)phenyl]dibenzofuran-3-amine
CID 169028650
5-naphthalen-1-yl-2-phenyl-N-(3-phenylphenyl)-N-[4-(3-phenylphenyl)phenyl]aniline
CID 167236259
N-[3-[4-(1-adamantyl)phenyl]phenyl]-9,9-dimethyl-N-[4-(8-phenylnaphthalen-1-yl)phenyl]fluoren-2-amine
CID 169028677
N-[4-[4-(1-adamantyl)phenyl]phenyl]-3-(9,9-dimethylfluoren-2-yl)-N-[4-(8-phenylnaphthalen-1-yl)phenyl]aniline
CID 169028364
N-[4-[4-(1-adamantyl)phenyl]phenyl]-9,9-dimethyl-N-[3-(8-phenylnaphthalen-1-yl)phenyl]fluoren-2-amine
CID 169028701
N-[4-[4-(1-adamantyl)phenyl]phenyl]-3-(3-carbazol-9-ylphenyl)-N-[4-(8-phenylnaphthalen-1-yl)phenyl]aniline
CID 169028274
N-[4-[4-(1-adamantyl)phenyl]phenyl]-3-dibenzofuran-4-yl-N-[4-(8-phenylnaphthalen-1-yl)phenyl]aniline
CID 169028672
5-phenanthren-9-yl-2-phenyl-N-(2-phenylphenyl)-N-(4-phenylphenyl)aniline
CID 167235413

Frequently Asked Questions

What is the IUPAC name of N-[4-(1-adamantyl)phenyl]-N-(3-phenanthren-9-ylphenyl)-2,5-diphenylaniline?
The IUPAC name of N-[4-(1-adamantyl)phenyl]-N-(3-phenanthren-9-ylphenyl)-2,5-diphenylaniline (CID 177079809) is N-[4-(1-adamantyl)phenyl]-N-(3-phenanthren-9-ylphenyl)-2,5-diphenylaniline.
What is the SMILES notation for N-[4-(1-adamantyl)phenyl]-N-(3-phenanthren-9-ylphenyl)-2,5-diphenylaniline?
The canonical SMILES for N-[4-(1-adamantyl)phenyl]-N-(3-phenanthren-9-ylphenyl)-2,5-diphenylaniline is c1ccc(-c2ccc(-c3ccccc3)c(N(c3ccc(C45CC6CC(CC(C6)C4)C5)cc3)c3cccc(-c4cc5ccccc5c5ccccc45)c3)c2)cc1.
What is the InChIKey of N-[4-(1-adamantyl)phenyl]-N-(3-phenanthren-9-ylphenyl)-2,5-diphenylaniline?
The InChIKey is KJLPQEGTGWNERZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C54H45N/c1-3-12-40(13-4-1)42-22-27-49(41-14-5-2-6-15-41)53(33-42)55(46-25-23-45(24-26-46)54-34-37-28-38(35-54)30-39(29-37)36-54)47-18-11-17-43(31-47)52-32-44-16-7-8-19-48(44)50-20-9-10-21-51(50)52/h1-27,31-33,37-39H,28-30,34-36H2.
What are the key properties of N-[4-(1-adamantyl)phenyl]-N-(3-phenanthren-9-ylphenyl)-2,5-diphenylaniline?
N-[4-(1-adamantyl)phenyl]-N-(3-phenanthren-9-ylphenyl)-2,5-diphenylaniline has a molecular weight of 707.96 g/mol, XLogP of 14.93, 7 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(1-adamantyl)phenyl]-N-(3-phenanthren-9-ylphenyl)-2,5-diphenylaniline is sourced from PubChem (CID 177079809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).