2-phenanthren-9-yl-N-phenyl-3-(2-phenylphenyl)-N-(4-phenylphenyl)aniline

C50H35N — CID 177274758

IUPAC2-phenanthren-9-yl-N-phenyl-3-(2-phenylphenyl)-N-(4-phenylphenyl)aniline
SMILESc1ccc(-c2ccc(N(c3ccccc3)c3cccc(-c4ccccc4-c4ccccc4)c3-c3cc4ccccc4c4ccccc34)cc2)cc1
InChIInChI=1S/C50H35N/c1-4-17-36(18-5-1)37-31-33-41(34-32-37)51(40-22-8-3-9-23-40)49-30-16-29-47(45-27-13-12-24-42(45)38-19-6-2-7-20-38)50(49)48-35-39-21-10-11-25-43(39)44-26-14-15-28-46(44)48/h1-35H
InChIKeyDVRYWXFUXMTNQW-UHFFFAOYSA-N
MW649.84 g/mol
LogP14.13
Rot. Bonds7

About 2-phenanthren-9-yl-N-phenyl-3-(2-phenylphenyl)-N-(4-phenylphenyl)aniline

2-phenanthren-9-yl-N-phenyl-3-(2-phenylphenyl)-N-(4-phenylphenyl)aniline (PubChem CID 177274758) has the molecular formula C50H35N and a molecular weight of 649.84 g/mol. Its IUPAC name is 2-phenanthren-9-yl-N-phenyl-3-(2-phenylphenyl)-N-(4-phenylphenyl)aniline.

Molecular Properties

Compound Name2-phenanthren-9-yl-N-phenyl-3-(2-phenylphenyl)-N-(4-phenylphenyl)aniline
PubChem CID177274758
Molecular FormulaC50H35N
Molecular Weight649.84 g/mol
Exact Mass649.28
IUPAC Name2-phenanthren-9-yl-N-phenyl-3-(2-phenylphenyl)-N-(4-phenylphenyl)aniline
SMILESc1ccc(-c2ccc(N(c3ccccc3)c3cccc(-c4ccccc4-c4ccccc4)c3-c3cc4ccccc4c4ccccc34)cc2)cc1
InChIInChI=1S/C50H35N/c1-4-17-36(18-5-1)37-31-33-41(34-32-37)51(40-22-8-3-9-23-40)49-30-16-29-47(45-27-13-12-24-42(45)38-19-6-2-7-20-38)50(49)48-35-39-21-10-11-25-43(39)44-26-14-15-28-46(44)48/h1-35H
InChIKeyDVRYWXFUXMTNQW-UHFFFAOYSA-N
XLogP14.13
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds7
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500649.84
LogP ≤ 514.13
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

2-phenanthren-9-yl-3-(2-phenylphenyl)-N-(4-phenylphenyl)-N-[4-(4-phenylphenyl)phenyl]aniline
CID 177274928
N-[2-phenanthren-9-yl-3-(2-phenylphenyl)phenyl]-N-(4-phenylphenyl)naphthalen-2-amine
CID 177274846
3-(4-naphthalen-1-ylphenyl)-2-phenanthren-9-yl-N,N-bis(4-phenylphenyl)aniline
CID 177274764
3-naphthalen-1-yl-2-(2-phenylphenyl)-N,N-bis(4-phenylphenyl)aniline
CID 168791024
N-(3-naphthalen-2-ylphenyl)-N-(4-phenanthren-9-ylphenyl)-3-phenyl-2-(2-phenylphenyl)aniline
CID 168788963
N-(4-carbazol-9-ylphenyl)-2-phenanthren-9-yl-N,3-bis(4-phenylphenyl)aniline
CID 177274974
N-(4-naphthalen-2-ylphenyl)-3-phenanthren-9-yl-N,2-bis(4-phenylphenyl)aniline
CID 177274546
N-(4-dibenzofuran-2-ylphenyl)-2-phenanthren-9-yl-3-phenyl-N-(4-phenylphenyl)aniline
CID 177274561
N-(4-phenanthren-2-ylphenyl)-N-[3-phenyl-2-(2-phenylphenyl)phenyl]phenanthren-2-amine
CID 168789388
N-(4-naphthalen-1-ylphenyl)-N,3-diphenyl-2-(2-phenylphenyl)aniline
CID 168788408
N-(3-naphthalen-1-ylphenyl)-N-(4-phenanthren-2-ylphenyl)-3-phenyl-2-(2-phenylphenyl)aniline
CID 168788936
N-(4-dibenzofuran-1-ylphenyl)-3-phenanthren-9-yl-N,2-bis(4-phenylphenyl)aniline
CID 177274685

Frequently Asked Questions

What is the IUPAC name of 2-phenanthren-9-yl-N-phenyl-3-(2-phenylphenyl)-N-(4-phenylphenyl)aniline?
The IUPAC name of 2-phenanthren-9-yl-N-phenyl-3-(2-phenylphenyl)-N-(4-phenylphenyl)aniline (CID 177274758) is 2-phenanthren-9-yl-N-phenyl-3-(2-phenylphenyl)-N-(4-phenylphenyl)aniline.
What is the SMILES notation for 2-phenanthren-9-yl-N-phenyl-3-(2-phenylphenyl)-N-(4-phenylphenyl)aniline?
The canonical SMILES for 2-phenanthren-9-yl-N-phenyl-3-(2-phenylphenyl)-N-(4-phenylphenyl)aniline is c1ccc(-c2ccc(N(c3ccccc3)c3cccc(-c4ccccc4-c4ccccc4)c3-c3cc4ccccc4c4ccccc34)cc2)cc1.
What is the InChIKey of 2-phenanthren-9-yl-N-phenyl-3-(2-phenylphenyl)-N-(4-phenylphenyl)aniline?
The InChIKey is DVRYWXFUXMTNQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H35N/c1-4-17-36(18-5-1)37-31-33-41(34-32-37)51(40-22-8-3-9-23-40)49-30-16-29-47(45-27-13-12-24-42(45)38-19-6-2-7-20-38)50(49)48-35-39-21-10-11-25-43(39)44-26-14-15-28-46(44)48/h1-35H.
What are the key properties of 2-phenanthren-9-yl-N-phenyl-3-(2-phenylphenyl)-N-(4-phenylphenyl)aniline?
2-phenanthren-9-yl-N-phenyl-3-(2-phenylphenyl)-N-(4-phenylphenyl)aniline has a molecular weight of 649.84 g/mol, XLogP of 14.13, 7 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-phenanthren-9-yl-N-phenyl-3-(2-phenylphenyl)-N-(4-phenylphenyl)aniline is sourced from PubChem (CID 177274758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).