3-naphthalen-1-yl-N-(4-phenanthren-2-ylphenyl)-N-[4-[2-[2-(2-phenylphenyl)phenyl]phenyl]phenyl]aniline

C66H45N — CID 172502599

IUPAC3-naphthalen-1-yl-N-(4-phenanthren-2-ylphenyl)-N-[4-[2-[2-(2-phenylphenyl)phenyl]phenyl]phenyl]aniline
SMILESc1ccc(-c2ccccc2-c2ccccc2-c2ccccc2-c2ccc(N(c3ccc(-c4ccc5c(ccc6ccccc65)c4)cc3)c3cccc(-c4cccc5ccccc45)c3)cc2)cc1
InChIInChI=1S/C66H45N/c1-2-16-47(17-3-1)59-25-8-10-27-63(59)65-29-12-13-30-66(65)64-28-11-9-26-60(64)50-36-41-55(42-37-50)67(56-22-14-21-52(45-56)61-31-15-20-48-18-4-6-23-57(48)61)54-39-34-46(35-40-54)51-38-43-62-53(44-51)33-32-49-19-5-7-24-58(49)62/h1-45H
InChIKeyJQOSEAQVLHTXAR-UHFFFAOYSA-N
MW852.09 g/mol
LogP18.62
Rot. Bonds9

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

3-naphthalen-1-yl-N-(4-phenanthren-2-ylphenyl)-N-[4-[2-[2-(2-phenylphenyl)phenyl]phenyl]phenyl]aniline (PubChem CID 172502599) has the molecular formula C66H45N and a molecular weight of 852.09 g/mol. Its IUPAC name is 3-naphthalen-1-yl-N-(4-phenanthren-2-ylphenyl)-N-[4-[2-[2-(2-phenylphenyl)phenyl]phenyl]phenyl]aniline.

Molecular Properties

Compound Name3-naphthalen-1-yl-N-(4-phenanthren-2-ylphenyl)-N-[4-[2-[2-(2-phenylphenyl)phenyl]phenyl]phenyl]aniline
PubChem CID172502599
Molecular FormulaC66H45N
Molecular Weight852.09 g/mol
Exact Mass851.36
IUPAC Name3-naphthalen-1-yl-N-(4-phenanthren-2-ylphenyl)-N-[4-[2-[2-(2-phenylphenyl)phenyl]phenyl]phenyl]aniline
SMILESc1ccc(-c2ccccc2-c2ccccc2-c2ccccc2-c2ccc(N(c3ccc(-c4ccc5c(ccc6ccccc65)c4)cc3)c3cccc(-c4cccc5ccccc45)c3)cc2)cc1
InChIInChI=1S/C66H45N/c1-2-16-47(17-3-1)59-25-8-10-27-63(59)65-29-12-13-30-66(65)64-28-11-9-26-60(64)50-36-41-55(42-37-50)67(56-22-14-21-52(45-56)61-31-15-20-48-18-4-6-23-57(48)61)54-39-34-46(35-40-54)51-38-43-62-53(44-51)33-32-49-19-5-7-24-58(49)62/h1-45H
InChIKeyJQOSEAQVLHTXAR-UHFFFAOYSA-N
XLogP18.62
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds9
Heavy Atoms67
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500852.09
LogP ≤ 518.62
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

3-naphthalen-1-yl-N-(4-phenanthren-2-ylphenyl)-N-[4-(4-phenylphenyl)phenyl]aniline
CID 167324009
N-[3-(2,4-diphenylphenyl)phenyl]-N-[4-(4-naphthalen-1-ylphenyl)phenyl]phenanthren-2-amine
CID 166659579
N,N-bis(4-naphthalen-1-ylphenyl)-4-(7-phenylphenanthren-2-yl)aniline
CID 138742492
3-naphthalen-1-yl-N-[4-(4-naphthalen-1-ylphenyl)phenyl]-N-[4-[2-[2-(2-phenylphenyl)phenyl]phenyl]phenyl]aniline
CID 172501995
N-(3-naphthalen-1-ylphenyl)-N-(4-phenanthren-2-ylphenyl)-3-phenyl-2-(2-phenylphenyl)aniline
CID 168788936
4-chrysen-2-yl-3-phenyl-N-(3-phenylphenyl)-N-(4-phenylphenyl)aniline
CID 170141753
N-(3-chrysen-2-ylphenyl)-N-(4-phenanthren-9-ylphenyl)-3-phenylaniline
CID 170141257
N-(3-fluoranthen-2-ylphenyl)-N-(4-naphthalen-1-ylphenyl)-3-phenanthren-2-ylaniline
CID 166875568
4-[4-[4-[6-[4-(4-naphthalen-2-yl-N-[4-(4-naphthalen-1-ylphenyl)-3-phenylphenyl]anilino)phenyl]naphthalen-1-yl]phenyl]phenyl]-N,N-bis(4-naphthalen-2-ylphenyl)-3-phenylaniline
CID 146496903
N-[4-(3,5-diphenylphenyl)phenyl]-3-naphthalen-2-yl-N-(4-naphthalen-1-ylphenyl)aniline
CID 167324368
N-(3-naphthalen-1-ylphenyl)-N-(4-naphthalen-2-ylphenyl)-2-[2-[2-(4-phenylphenyl)phenyl]phenyl]aniline
CID 172501953
N,N-bis(3-phenanthren-2-ylphenyl)-3-phenylaniline
CID 135299449

Frequently Asked Questions

What is the IUPAC name of 3-naphthalen-1-yl-N-(4-phenanthren-2-ylphenyl)-N-[4-[2-[2-(2-phenylphenyl)phenyl]phenyl]phenyl]aniline?
The IUPAC name of 3-naphthalen-1-yl-N-(4-phenanthren-2-ylphenyl)-N-[4-[2-[2-(2-phenylphenyl)phenyl]phenyl]phenyl]aniline (CID 172502599) is 3-naphthalen-1-yl-N-(4-phenanthren-2-ylphenyl)-N-[4-[2-[2-(2-phenylphenyl)phenyl]phenyl]phenyl]aniline.
What is the SMILES notation for 3-naphthalen-1-yl-N-(4-phenanthren-2-ylphenyl)-N-[4-[2-[2-(2-phenylphenyl)phenyl]phenyl]phenyl]aniline?
The canonical SMILES for 3-naphthalen-1-yl-N-(4-phenanthren-2-ylphenyl)-N-[4-[2-[2-(2-phenylphenyl)phenyl]phenyl]phenyl]aniline is c1ccc(-c2ccccc2-c2ccccc2-c2ccccc2-c2ccc(N(c3ccc(-c4ccc5c(ccc6ccccc65)c4)cc3)c3cccc(-c4cccc5ccccc45)c3)cc2)cc1.
What is the InChIKey of 3-naphthalen-1-yl-N-(4-phenanthren-2-ylphenyl)-N-[4-[2-[2-(2-phenylphenyl)phenyl]phenyl]phenyl]aniline?
The InChIKey is JQOSEAQVLHTXAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C66H45N/c1-2-16-47(17-3-1)59-25-8-10-27-63(59)65-29-12-13-30-66(65)64-28-11-9-26-60(64)50-36-41-55(42-37-50)67(56-22-14-21-52(45-56)61-31-15-20-48-18-4-6-23-57(48)61)54-39-34-46(35-40-54)51-38-43-62-53(44-51)33-32-49-19-5-7-24-58(49)62/h1-45H.
What are the key properties of 3-naphthalen-1-yl-N-(4-phenanthren-2-ylphenyl)-N-[4-[2-[2-(2-phenylphenyl)phenyl]phenyl]phenyl]aniline?
3-naphthalen-1-yl-N-(4-phenanthren-2-ylphenyl)-N-[4-[2-[2-(2-phenylphenyl)phenyl]phenyl]phenyl]aniline has a molecular weight of 852.09 g/mol, XLogP of 18.62, 9 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-naphthalen-1-yl-N-(4-phenanthren-2-ylphenyl)-N-[4-[2-[2-(2-phenylphenyl)phenyl]phenyl]phenyl]aniline is sourced from PubChem (CID 172502599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).