N-(3-phenanthren-9-ylphenyl)-2,6-diphenyl-N-(4-phenylphenyl)aniline

C50H35N — CID 177079964

IUPACN-(3-phenanthren-9-ylphenyl)-2,6-diphenyl-N-(4-phenylphenyl)aniline
SMILESc1ccc(-c2ccc(N(c3cccc(-c4cc5ccccc5c5ccccc45)c3)c3c(-c4ccccc4)cccc3-c3ccccc3)cc2)cc1
InChIInChI=1S/C50H35N/c1-4-16-36(17-5-1)37-30-32-42(33-31-37)51(50-45(38-18-6-2-7-19-38)28-15-29-46(50)39-20-8-3-9-21-39)43-24-14-23-40(34-43)49-35-41-22-10-11-25-44(41)47-26-12-13-27-48(47)49/h1-35H
InChIKeyFODHVHMTLYQEFR-UHFFFAOYSA-N
MW649.84 g/mol
LogP14.13
Rot. Bonds7

About N-(3-phenanthren-9-ylphenyl)-2,6-diphenyl-N-(4-phenylphenyl)aniline

N-(3-phenanthren-9-ylphenyl)-2,6-diphenyl-N-(4-phenylphenyl)aniline (PubChem CID 177079964) has the molecular formula C50H35N and a molecular weight of 649.84 g/mol. Its IUPAC name is N-(3-phenanthren-9-ylphenyl)-2,6-diphenyl-N-(4-phenylphenyl)aniline.

Molecular Properties

Compound NameN-(3-phenanthren-9-ylphenyl)-2,6-diphenyl-N-(4-phenylphenyl)aniline
PubChem CID177079964
Molecular FormulaC50H35N
Molecular Weight649.84 g/mol
Exact Mass649.28
IUPAC NameN-(3-phenanthren-9-ylphenyl)-2,6-diphenyl-N-(4-phenylphenyl)aniline
SMILESc1ccc(-c2ccc(N(c3cccc(-c4cc5ccccc5c5ccccc45)c3)c3c(-c4ccccc4)cccc3-c3ccccc3)cc2)cc1
InChIInChI=1S/C50H35N/c1-4-16-36(17-5-1)37-30-32-42(33-31-37)51(50-45(38-18-6-2-7-19-38)28-15-29-46(50)39-20-8-3-9-21-39)43-24-14-23-40(34-43)49-35-41-22-10-11-25-44(41)47-26-12-13-27-48(47)49/h1-35H
InChIKeyFODHVHMTLYQEFR-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

3-phenanthren-9-yl-N-(4-phenanthren-9-ylphenyl)-N-[4-(2-phenylphenyl)phenyl]aniline
CID 142614555
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-naphthalen-1-ylphenyl)-3-phenanthren-9-yl-N-(3-phenanthren-9-ylphenyl)aniline
CID 162481190
3-phenanthren-9-yl-N-(3-phenanthren-9-ylphenyl)-N-phenylaniline
CID 142614567
N-(4-phenanthren-9-ylphenyl)-N-[4-(3-phenanthren-9-ylphenyl)phenyl]-4-(4-phenylphenyl)aniline
CID 166956539
N-(3-chrysen-2-ylphenyl)-N-(4-phenanthren-9-ylphenyl)-3-phenylaniline
CID 170141257
3-naphthalen-1-yl-N-(3-phenanthren-9-ylphenyl)-N-phenylaniline
CID 166566666
3-phenanthren-3-yl-N-(4-phenanthren-9-ylphenyl)-N-[4-(3-phenylphenyl)phenyl]aniline
CID 142614449
3-phenanthren-9-yl-N,N-bis(3-phenanthren-9-ylphenyl)aniline
CID 20735938
3-phenyl-N-[4-(10-phenylphenanthren-1-yl)phenyl]-N-(4-phenylphenyl)aniline
CID 146631737
3-(3,4-diphenylphenyl)-N-(4-phenanthren-9-ylphenyl)-N-phenylaniline
CID 164832159
N,N-bis(3-phenanthren-9-ylphenyl)-3,4-diphenylaniline
CID 142614676

Frequently Asked Questions

What is the IUPAC name of N-(3-phenanthren-9-ylphenyl)-2,6-diphenyl-N-(4-phenylphenyl)aniline?
The IUPAC name of N-(3-phenanthren-9-ylphenyl)-2,6-diphenyl-N-(4-phenylphenyl)aniline (CID 177079964) is N-(3-phenanthren-9-ylphenyl)-2,6-diphenyl-N-(4-phenylphenyl)aniline.
What is the SMILES notation for N-(3-phenanthren-9-ylphenyl)-2,6-diphenyl-N-(4-phenylphenyl)aniline?
The canonical SMILES for N-(3-phenanthren-9-ylphenyl)-2,6-diphenyl-N-(4-phenylphenyl)aniline is c1ccc(-c2ccc(N(c3cccc(-c4cc5ccccc5c5ccccc45)c3)c3c(-c4ccccc4)cccc3-c3ccccc3)cc2)cc1.
What is the InChIKey of N-(3-phenanthren-9-ylphenyl)-2,6-diphenyl-N-(4-phenylphenyl)aniline?
The InChIKey is FODHVHMTLYQEFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H35N/c1-4-16-36(17-5-1)37-30-32-42(33-31-37)51(50-45(38-18-6-2-7-19-38)28-15-29-46(50)39-20-8-3-9-21-39)43-24-14-23-40(34-43)49-35-41-22-10-11-25-44(41)47-26-12-13-27-48(47)49/h1-35H.
What are the key properties of N-(3-phenanthren-9-ylphenyl)-2,6-diphenyl-N-(4-phenylphenyl)aniline?
N-(3-phenanthren-9-ylphenyl)-2,6-diphenyl-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 N-(3-phenanthren-9-ylphenyl)-2,6-diphenyl-N-(4-phenylphenyl)aniline is sourced from PubChem (CID 177079964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).