N,N-bis(3-phenanthren-2-ylphenyl)-3-phenylaniline

C52H35N — CID 135299449

IUPACN,N-bis(3-phenanthren-2-ylphenyl)-3-phenylaniline
SMILESc1ccc(-c2cccc(N(c3cccc(-c4ccc5c(ccc6ccccc65)c4)c3)c3cccc(-c4ccc5c(ccc6ccccc65)c4)c3)c2)cc1
InChIInChI=1S/C52H35N/c1-2-11-36(12-3-1)39-15-8-18-46(33-39)53(47-19-9-16-40(34-47)42-27-29-51-44(31-42)25-23-37-13-4-6-21-49(37)51)48-20-10-17-41(35-48)43-28-30-52-45(32-43)26-24-38-14-5-7-22-50(38)52/h1-35H
InChIKeyVBOHTAJSWIWMHZ-UHFFFAOYSA-N
MW673.86 g/mol
LogP14.77
Rot. Bonds6

About N,N-bis(3-phenanthren-2-ylphenyl)-3-phenylaniline

N,N-bis(3-phenanthren-2-ylphenyl)-3-phenylaniline (PubChem CID 135299449) has the molecular formula C52H35N and a molecular weight of 673.86 g/mol. Its IUPAC name is N,N-bis(3-phenanthren-2-ylphenyl)-3-phenylaniline.

Molecular Properties

Compound NameN,N-bis(3-phenanthren-2-ylphenyl)-3-phenylaniline
PubChem CID135299449
Molecular FormulaC52H35N
Molecular Weight673.86 g/mol
Exact Mass673.28
IUPAC NameN,N-bis(3-phenanthren-2-ylphenyl)-3-phenylaniline
SMILESc1ccc(-c2cccc(N(c3cccc(-c4ccc5c(ccc6ccccc65)c4)c3)c3cccc(-c4ccc5c(ccc6ccccc65)c4)c3)c2)cc1
InChIInChI=1S/C52H35N/c1-2-11-36(12-3-1)39-15-8-18-46(33-39)53(47-19-9-16-40(34-47)42-27-29-51-44(31-42)25-23-37-13-4-6-21-49(37)51)48-20-10-17-41(35-48)43-28-30-52-45(32-43)26-24-38-14-5-7-22-50(38)52/h1-35H
InChIKeyVBOHTAJSWIWMHZ-UHFFFAOYSA-N
XLogP14.77
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500673.86
LogP ≤ 514.77
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-chrysen-2-ylphenyl)-N-(4-phenanthren-9-ylphenyl)-3-phenylaniline
CID 170141257
3-naphthalen-1-yl-N-(4-phenanthren-2-ylphenyl)-N-[4-(4-phenylphenyl)phenyl]aniline
CID 167324009
N,N-bis[4-(4-phenanthren-2-ylphenyl)phenyl]-4-(4-phenylphenyl)aniline
CID 135299426
N,N-bis(4-phenanthren-2-ylphenyl)-4-phenylaniline
CID 135299389
N-phenanthren-3-yl-N-(3-phenylphenyl)chrysen-2-amine
CID 170136248
7-[4-(N-naphthalen-1-ylanilino)phenyl]-N,N-bis(4-phenylphenyl)phenanthren-2-amine
CID 59754893
N,N-diphenyl-4-[7-[4-(N-phenylanilino)phenyl]phenanthren-2-yl]aniline;N,4-diphenyl-N-[4-[7-[4-(N-(4-phenylphenyl)anilino)phenyl]phenanthren-2-yl]phenyl]aniline;N-naphthalen-1-yl-7-[7-(N-naphthalen-1-ylanilino)phenanthren-2-yl]-N-phenylphenanthren-2-amine;4-phenyl-N-(4-phenylphenyl)-N-[4-[7-[4-(4-phenyl-N-(4-phenylphenyl)anilino)phenyl]phenanthren-2-yl]phenyl]aniline
CID 162152216
2,3,5,6-tetradeuterio-N-(3-naphthalen-2-ylphenyl)-4-(4-phenylphenyl)-N-(2,3,5,6-tetradeuterio-4-phenanthren-2-ylphenyl)aniline
CID 171450906
N,N-bis(4-phenanthren-2-ylphenyl)-4-(4-phenylphenyl)aniline;N-(4-naphthalen-2-ylphenyl)-4-phenanthren-2-yl-N-(4-phenanthren-2-ylphenyl)aniline;4-phenanthren-2-yl-N-(4-phenanthren-2-ylphenyl)-N-[4-(3-phenylphenyl)phenyl]aniline
CID 163719367
N-(4-naphthalen-2-ylphenyl)-N-(3-phenylphenyl)benzo[g]phenanthren-3-amine
CID 167181833
4-chrysen-2-yl-3-phenyl-N-(3-phenylphenyl)-N-(4-phenylphenyl)aniline
CID 170141753
3-naphthalen-1-yl-N-(4-phenanthren-2-ylphenyl)-N-[4-[2-[2-(2-phenylphenyl)phenyl]phenyl]phenyl]aniline
CID 172502599

Frequently Asked Questions

What is the IUPAC name of N,N-bis(3-phenanthren-2-ylphenyl)-3-phenylaniline?
The IUPAC name of N,N-bis(3-phenanthren-2-ylphenyl)-3-phenylaniline (CID 135299449) is N,N-bis(3-phenanthren-2-ylphenyl)-3-phenylaniline.
What is the SMILES notation for N,N-bis(3-phenanthren-2-ylphenyl)-3-phenylaniline?
The canonical SMILES for N,N-bis(3-phenanthren-2-ylphenyl)-3-phenylaniline is c1ccc(-c2cccc(N(c3cccc(-c4ccc5c(ccc6ccccc65)c4)c3)c3cccc(-c4ccc5c(ccc6ccccc65)c4)c3)c2)cc1.
What is the InChIKey of N,N-bis(3-phenanthren-2-ylphenyl)-3-phenylaniline?
The InChIKey is VBOHTAJSWIWMHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C52H35N/c1-2-11-36(12-3-1)39-15-8-18-46(33-39)53(47-19-9-16-40(34-47)42-27-29-51-44(31-42)25-23-37-13-4-6-21-49(37)51)48-20-10-17-41(35-48)43-28-30-52-45(32-43)26-24-38-14-5-7-22-50(38)52/h1-35H.
What are the key properties of N,N-bis(3-phenanthren-2-ylphenyl)-3-phenylaniline?
N,N-bis(3-phenanthren-2-ylphenyl)-3-phenylaniline has a molecular weight of 673.86 g/mol, XLogP of 14.77, 6 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-bis(3-phenanthren-2-ylphenyl)-3-phenylaniline is sourced from PubChem (CID 135299449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).