N-(4-phenanthren-9-ylphenyl)-3-phenyl-N-[4-(1-phenylnaphthalen-2-yl)phenyl]aniline

C54H37N — CID 172527319

IUPACN-(4-phenanthren-9-ylphenyl)-3-phenyl-N-[4-(1-phenylnaphthalen-2-yl)phenyl]aniline
SMILESc1ccc(-c2cccc(N(c3ccc(-c4ccc5ccccc5c4-c4ccccc4)cc3)c3ccc(-c4cc5ccccc5c5ccccc45)cc3)c2)cc1
InChIInChI=1S/C54H37N/c1-3-14-38(15-4-1)43-20-13-21-47(36-43)55(46-33-28-41(29-34-46)53-37-44-19-8-9-22-48(44)51-24-11-12-25-52(51)53)45-31-26-40(27-32-45)50-35-30-39-16-7-10-23-49(39)54(50)42-17-5-2-6-18-42/h1-37H
InChIKeyKFKVWMHPNBUGEQ-UHFFFAOYSA-N
MW699.90 g/mol
LogP15.28
Rot. Bonds7

About N-(4-phenanthren-9-ylphenyl)-3-phenyl-N-[4-(1-phenylnaphthalen-2-yl)phenyl]aniline

N-(4-phenanthren-9-ylphenyl)-3-phenyl-N-[4-(1-phenylnaphthalen-2-yl)phenyl]aniline (PubChem CID 172527319) has the molecular formula C54H37N and a molecular weight of 699.90 g/mol. Its IUPAC name is N-(4-phenanthren-9-ylphenyl)-3-phenyl-N-[4-(1-phenylnaphthalen-2-yl)phenyl]aniline.

Molecular Properties

Compound NameN-(4-phenanthren-9-ylphenyl)-3-phenyl-N-[4-(1-phenylnaphthalen-2-yl)phenyl]aniline
PubChem CID172527319
Molecular FormulaC54H37N
Molecular Weight699.90 g/mol
Exact Mass699.29
IUPAC NameN-(4-phenanthren-9-ylphenyl)-3-phenyl-N-[4-(1-phenylnaphthalen-2-yl)phenyl]aniline
SMILESc1ccc(-c2cccc(N(c3ccc(-c4ccc5ccccc5c4-c4ccccc4)cc3)c3ccc(-c4cc5ccccc5c5ccccc45)cc3)c2)cc1
InChIInChI=1S/C54H37N/c1-3-14-38(15-4-1)43-20-13-21-47(36-43)55(46-33-28-41(29-34-46)53-37-44-19-8-9-22-48(44)51-24-11-12-25-52(51)53)45-31-26-40(27-32-45)50-35-30-39-16-7-10-23-49(39)54(50)42-17-5-2-6-18-42/h1-37H
InChIKeyKFKVWMHPNBUGEQ-UHFFFAOYSA-N
XLogP15.28
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds7
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500699.90
LogP ≤ 515.28
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-(3-naphthalen-2-ylphenyl)-3-phenyl-N-[4-(1-phenylnaphthalen-2-yl)phenyl]aniline
CID 172527571
N-(4-naphthalen-2-ylphenyl)-3-phenyl-N-[4-(2-phenylnaphthalen-1-yl)phenyl]aniline
CID 172527468
N-(3-chrysen-2-ylphenyl)-N-(4-phenanthren-9-ylphenyl)-3-phenylaniline
CID 170141257
3-phenanthren-3-yl-N-(4-phenanthren-9-ylphenyl)-N-[4-(3-phenylphenyl)phenyl]aniline
CID 142614449
N-(3-phenanthren-9-ylphenyl)-2-phenyl-N-[4-(1-phenylnaphthalen-2-yl)phenyl]aniline
CID 167266019
3-naphthalen-1-yl-N-[4-(4-naphthalen-1-ylphenyl)phenyl]-N-[4-(1-phenylnaphthalen-2-yl)phenyl]aniline
CID 172526926
N,4-diphenyl-N-[4-(1-phenylnaphthalen-2-yl)phenyl]aniline
CID 172526975
N-[4-(1-phenylnaphthalen-2-yl)phenyl]-N-(3-phenylphenyl)triphenylen-1-amine
CID 167265700
N-[4-(1,6-diphenylnaphthalen-2-yl)phenyl]-N-(4-naphthalen-2-ylphenyl)-3-(3-phenylphenyl)aniline
CID 175615765
3-(3,4-diphenylphenyl)-N-(4-phenanthren-9-ylphenyl)-N-phenylaniline
CID 164832159
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-phenanthren-9-ylphenyl)-N-[4-(1-phenylnaphthalen-2-yl)phenyl]-2-(4-phenylphenyl)aniline
CID 172527338

Frequently Asked Questions

What is the IUPAC name of N-(4-phenanthren-9-ylphenyl)-3-phenyl-N-[4-(1-phenylnaphthalen-2-yl)phenyl]aniline?
The IUPAC name of N-(4-phenanthren-9-ylphenyl)-3-phenyl-N-[4-(1-phenylnaphthalen-2-yl)phenyl]aniline (CID 172527319) is N-(4-phenanthren-9-ylphenyl)-3-phenyl-N-[4-(1-phenylnaphthalen-2-yl)phenyl]aniline.
What is the SMILES notation for N-(4-phenanthren-9-ylphenyl)-3-phenyl-N-[4-(1-phenylnaphthalen-2-yl)phenyl]aniline?
The canonical SMILES for N-(4-phenanthren-9-ylphenyl)-3-phenyl-N-[4-(1-phenylnaphthalen-2-yl)phenyl]aniline is c1ccc(-c2cccc(N(c3ccc(-c4ccc5ccccc5c4-c4ccccc4)cc3)c3ccc(-c4cc5ccccc5c5ccccc45)cc3)c2)cc1.
What is the InChIKey of N-(4-phenanthren-9-ylphenyl)-3-phenyl-N-[4-(1-phenylnaphthalen-2-yl)phenyl]aniline?
The InChIKey is KFKVWMHPNBUGEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C54H37N/c1-3-14-38(15-4-1)43-20-13-21-47(36-43)55(46-33-28-41(29-34-46)53-37-44-19-8-9-22-48(44)51-24-11-12-25-52(51)53)45-31-26-40(27-32-45)50-35-30-39-16-7-10-23-49(39)54(50)42-17-5-2-6-18-42/h1-37H.
What are the key properties of N-(4-phenanthren-9-ylphenyl)-3-phenyl-N-[4-(1-phenylnaphthalen-2-yl)phenyl]aniline?
N-(4-phenanthren-9-ylphenyl)-3-phenyl-N-[4-(1-phenylnaphthalen-2-yl)phenyl]aniline has a molecular weight of 699.90 g/mol, XLogP of 15.28, 7 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-phenanthren-9-ylphenyl)-3-phenyl-N-[4-(1-phenylnaphthalen-2-yl)phenyl]aniline is sourced from PubChem (CID 172527319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).