3-amino-4-[3-(10-naphthalen-2-ylanthracen-9-yl)anilino]benzonitrile;1-methyl-3-phenylbenzene

C50H37N3 — CID 143548316

IUPAC3-amino-4-[3-(10-naphthalen-2-ylanthracen-9-yl)anilino]benzonitrile;1-methyl-3-phenylbenzene
SMILESCc1cccc(-c2ccccc2)c1.N#Cc1ccc(Nc2cccc(-c3c4ccccc4c(-c4ccc5ccccc5c4)c4ccccc34)c2)c(N)c1
InChIInChI=1S/C37H25N3.C13H12/c38-23-24-16-19-35(34(39)20-24)40-29-11-7-10-27(22-29)36-30-12-3-5-14-32(30)37(33-15-6-4-13-31(33)36)28-18-17-25-8-1-2-9-26(25)21-28;1-11-6-5-9-13(10-11)12-7-3-2-4-8-12/h1-22,40H,39H2;2-10H,1H3
InChIKeyRFBTYPSARXMNOB-UHFFFAOYSA-N
MW679.87 g/mol
LogP13.34
Rot. Bonds5

About 3-amino-4-[3-(10-naphthalen-2-ylanthracen-9-yl)anilino]benzonitrile;1-methyl-3-phenylbenzene

3-amino-4-[3-(10-naphthalen-2-ylanthracen-9-yl)anilino]benzonitrile;1-methyl-3-phenylbenzene (PubChem CID 143548316) has the molecular formula C50H37N3 and a molecular weight of 679.87 g/mol. Its IUPAC name is 3-amino-4-[3-(10-naphthalen-2-ylanthracen-9-yl)anilino]benzonitrile;1-methyl-3-phenylbenzene.

Molecular Properties

Compound Name3-amino-4-[3-(10-naphthalen-2-ylanthracen-9-yl)anilino]benzonitrile;1-methyl-3-phenylbenzene
PubChem CID143548316
Molecular FormulaC50H37N3
Molecular Weight679.87 g/mol
Exact Mass679.30
IUPAC Name3-amino-4-[3-(10-naphthalen-2-ylanthracen-9-yl)anilino]benzonitrile;1-methyl-3-phenylbenzene
SMILESCc1cccc(-c2ccccc2)c1.N#Cc1ccc(Nc2cccc(-c3c4ccccc4c(-c4ccc5ccccc5c4)c4ccccc34)c2)c(N)c1
InChIInChI=1S/C37H25N3.C13H12/c38-23-24-16-19-35(34(39)20-24)40-29-11-7-10-27(22-29)36-30-12-3-5-14-32(30)37(33-15-6-4-13-31(33)36)28-18-17-25-8-1-2-9-26(25)21-28;1-11-6-5-9-13(10-11)12-7-3-2-4-8-12/h1-22,40H,39H2;2-10H,1H3
InChIKeyRFBTYPSARXMNOB-UHFFFAOYSA-N
XLogP13.34
TPSA61.84 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500679.87
LogP ≤ 513.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

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Related Compounds

ethene;4-fluoro-1-N-[4-(10-naphthalen-2-ylanthracen-9-yl)phenyl]benzene-1,2-diamine;1-methyl-3-phenylbenzene
CID 143548301
9-(3-methylphenyl)-10-[6-(3-phenylphenyl)naphthalen-2-yl]anthracene
CID 163825229
3-[3-(10-naphthalen-2-ylanthracen-9-yl)phenyl]benzonitrile
CID 89026906
4-[6-(10-phenylanthracen-9-yl)naphthalen-2-yl]benzonitrile
CID 155456746
N-[3-(10-naphthalen-2-ylanthracen-9-yl)phenyl]-2-phenylaniline
CID 89331007
2-(3-methylphenyl)-9,10-bis(4-naphthalen-2-ylphenyl)anthracene
CID 58894893
2-methyl-9-naphthalen-2-yl-10-(3-phenylphenyl)anthracene;2-methyl-10-naphthalen-2-yl-9-(4-phenylphenyl)anthracene
CID 91522286
9,10-dinaphthalen-2-ylanthracene;9-naphthalen-2-yl-10-(6-phenylnaphthalen-2-yl)anthracene
CID 143848431
4-[3-[2-phenyl-4-[4-(3-phenylphenyl)phenyl]anilino]phenyl]benzonitrile
CID 118682618
4-(naphthalen-2-ylamino)-3-phenylbenzonitrile
CID 156578443
4-[4-[10-(3-phenylphenyl)anthracen-9-yl]phenyl]benzonitrile
CID 23579757
9-(4-naphthalen-2-ylphenyl)-10-(3-phenylphenyl)anthracene
CID 58151267

Frequently Asked Questions

What is the IUPAC name of 3-amino-4-[3-(10-naphthalen-2-ylanthracen-9-yl)anilino]benzonitrile;1-methyl-3-phenylbenzene?
The IUPAC name of 3-amino-4-[3-(10-naphthalen-2-ylanthracen-9-yl)anilino]benzonitrile;1-methyl-3-phenylbenzene (CID 143548316) is 3-amino-4-[3-(10-naphthalen-2-ylanthracen-9-yl)anilino]benzonitrile;1-methyl-3-phenylbenzene.
What is the SMILES notation for 3-amino-4-[3-(10-naphthalen-2-ylanthracen-9-yl)anilino]benzonitrile;1-methyl-3-phenylbenzene?
The canonical SMILES for 3-amino-4-[3-(10-naphthalen-2-ylanthracen-9-yl)anilino]benzonitrile;1-methyl-3-phenylbenzene is Cc1cccc(-c2ccccc2)c1.N#Cc1ccc(Nc2cccc(-c3c4ccccc4c(-c4ccc5ccccc5c4)c4ccccc34)c2)c(N)c1.
What is the InChIKey of 3-amino-4-[3-(10-naphthalen-2-ylanthracen-9-yl)anilino]benzonitrile;1-methyl-3-phenylbenzene?
The InChIKey is RFBTYPSARXMNOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H25N3.C13H12/c38-23-24-16-19-35(34(39)20-24)40-29-11-7-10-27(22-29)36-30-12-3-5-14-32(30)37(33-15-6-4-13-31(33)36)28-18-17-25-8-1-2-9-26(25)21-28;1-11-6-5-9-13(10-11)12-7-3-2-4-8-12/h1-22,40H,39H2;2-10H,1H3.
What are the key properties of 3-amino-4-[3-(10-naphthalen-2-ylanthracen-9-yl)anilino]benzonitrile;1-methyl-3-phenylbenzene?
3-amino-4-[3-(10-naphthalen-2-ylanthracen-9-yl)anilino]benzonitrile;1-methyl-3-phenylbenzene has a molecular weight of 679.87 g/mol, XLogP of 13.34, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-4-[3-(10-naphthalen-2-ylanthracen-9-yl)anilino]benzonitrile;1-methyl-3-phenylbenzene is sourced from PubChem (CID 143548316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).