N-(4-naphthalen-1-ylphenyl)-N-phenanthren-3-yl-6-phenyldibenzothiophen-4-amine

C48H31NS — CID 168809687

IUPACN-(4-naphthalen-1-ylphenyl)-N-phenanthren-3-yl-6-phenyldibenzothiophen-4-amine
SMILESc1ccc(-c2cccc3c2sc2c(N(c4ccc(-c5cccc6ccccc56)cc4)c4ccc5ccc6ccccc6c5c4)cccc23)cc1
InChIInChI=1S/C48H31NS/c1-2-11-33(12-3-1)42-19-9-20-43-44-21-10-22-46(48(44)50-47(42)43)49(38-30-27-36-24-23-34-14-5-7-17-41(34)45(36)31-38)37-28-25-35(26-29-37)40-18-8-15-32-13-4-6-16-39(32)40/h1-31H
InChIKeyBIMLAGKROHCVGU-UHFFFAOYSA-N
MW653.85 g/mol
LogP14.32
Rot. Bonds5

About N-(4-naphthalen-1-ylphenyl)-N-phenanthren-3-yl-6-phenyldibenzothiophen-4-amine

N-(4-naphthalen-1-ylphenyl)-N-phenanthren-3-yl-6-phenyldibenzothiophen-4-amine (PubChem CID 168809687) has the molecular formula C48H31NS and a molecular weight of 653.85 g/mol. Its IUPAC name is N-(4-naphthalen-1-ylphenyl)-N-phenanthren-3-yl-6-phenyldibenzothiophen-4-amine.

Molecular Properties

Compound NameN-(4-naphthalen-1-ylphenyl)-N-phenanthren-3-yl-6-phenyldibenzothiophen-4-amine
PubChem CID168809687
Molecular FormulaC48H31NS
Molecular Weight653.85 g/mol
Exact Mass653.22
IUPAC NameN-(4-naphthalen-1-ylphenyl)-N-phenanthren-3-yl-6-phenyldibenzothiophen-4-amine
SMILESc1ccc(-c2cccc3c2sc2c(N(c4ccc(-c5cccc6ccccc56)cc4)c4ccc5ccc6ccccc6c5c4)cccc23)cc1
InChIInChI=1S/C48H31NS/c1-2-11-33(12-3-1)42-19-9-20-43-44-21-10-22-46(48(44)50-47(42)43)49(38-30-27-36-24-23-34-14-5-7-17-41(34)45(36)31-38)37-28-25-35(26-29-37)40-18-8-15-32-13-4-6-16-39(32)40/h1-31H
InChIKeyBIMLAGKROHCVGU-UHFFFAOYSA-N
XLogP14.32
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500653.85
LogP ≤ 514.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Related Compounds

N-dibenzothiophen-2-yl-N-(4-naphthalen-1-ylphenyl)-6-phenyldibenzothiophen-4-amine
CID 167396719
N-(4-naphthalen-1-ylphenyl)-N-(4-phenylphenyl)naphtho[1,2-b][1]benzothiol-10-amine
CID 167277417
N-(4-dibenzothiophen-4-ylphenyl)-N-(3-naphthalen-1-ylphenyl)-6-phenyldibenzothiophen-4-amine
CID 167397362
N-(4-dibenzothiophen-1-ylphenyl)-N-(4-phenanthren-3-ylphenyl)-6-phenyldibenzothiophen-4-amine
CID 167397609
N-(4-dibenzothiophen-4-ylphenyl)-N-phenanthren-3-ylphenanthren-1-amine
CID 168809661
N-(4-naphthalen-1-ylphenyl)-N-phenanthren-3-ylphenanthren-1-amine
CID 168809817
N-(3,4-diphenylphenyl)-N-(4-naphthalen-2-ylphenyl)-6-phenyldibenzothiophen-4-amine
CID 177080732
4-naphthalen-1-yl-N-phenanthren-3-yl-N-(6-phenyldibenzothiophen-4-yl)dibenzothiophen-1-amine
CID 176820964
1-N,3-N-dinaphthalen-1-yl-1-N,3-N-diphenyl-5-N-[4-(6-phenyldibenzothiophen-4-yl)phenyl]-5-N-(4-phenylphenyl)benzene-1,3,5-triamine
CID 118604907
N-(4-dibenzofuran-4-ylphenyl)-N-(4-naphthalen-1-ylphenyl)-6-phenyldibenzothiophen-4-amine
CID 167397414
N-[3-[3-[dibenzothiophen-4-yl(naphthalen-1-yl)amino]phenyl]phenyl]-6-phenyl-N-(4-phenylphenyl)dibenzothiophen-4-amine
CID 167086636
6-(2-phenylphenyl)-N,N-bis[4-(2-phenylphenyl)phenyl]dibenzothiophen-4-amine
CID 164744422

Frequently Asked Questions

What is the IUPAC name of N-(4-naphthalen-1-ylphenyl)-N-phenanthren-3-yl-6-phenyldibenzothiophen-4-amine?
The IUPAC name of N-(4-naphthalen-1-ylphenyl)-N-phenanthren-3-yl-6-phenyldibenzothiophen-4-amine (CID 168809687) is N-(4-naphthalen-1-ylphenyl)-N-phenanthren-3-yl-6-phenyldibenzothiophen-4-amine.
What is the SMILES notation for N-(4-naphthalen-1-ylphenyl)-N-phenanthren-3-yl-6-phenyldibenzothiophen-4-amine?
The canonical SMILES for N-(4-naphthalen-1-ylphenyl)-N-phenanthren-3-yl-6-phenyldibenzothiophen-4-amine is c1ccc(-c2cccc3c2sc2c(N(c4ccc(-c5cccc6ccccc56)cc4)c4ccc5ccc6ccccc6c5c4)cccc23)cc1.
What is the InChIKey of N-(4-naphthalen-1-ylphenyl)-N-phenanthren-3-yl-6-phenyldibenzothiophen-4-amine?
The InChIKey is BIMLAGKROHCVGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H31NS/c1-2-11-33(12-3-1)42-19-9-20-43-44-21-10-22-46(48(44)50-47(42)43)49(38-30-27-36-24-23-34-14-5-7-17-41(34)45(36)31-38)37-28-25-35(26-29-37)40-18-8-15-32-13-4-6-16-39(32)40/h1-31H.
What are the key properties of N-(4-naphthalen-1-ylphenyl)-N-phenanthren-3-yl-6-phenyldibenzothiophen-4-amine?
N-(4-naphthalen-1-ylphenyl)-N-phenanthren-3-yl-6-phenyldibenzothiophen-4-amine has a molecular weight of 653.85 g/mol, XLogP of 14.32, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-naphthalen-1-ylphenyl)-N-phenanthren-3-yl-6-phenyldibenzothiophen-4-amine is sourced from PubChem (CID 168809687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).