N-(4-naphthalen-1-ylphenyl)-4-naphtho[2,1-b][1]benzothiol-2-yl-N-phenylaniline

C44H29NS — CID 170036987

IUPACN-(4-naphthalen-1-ylphenyl)-4-naphtho[2,1-b][1]benzothiol-2-yl-N-phenylaniline
SMILESc1ccc(N(c2ccc(-c3ccc4ccc5sc6ccccc6c5c4c3)cc2)c2ccc(-c3cccc4ccccc34)cc2)cc1
InChIInChI=1S/C44H29NS/c1-2-11-35(12-3-1)45(37-26-21-32(22-27-37)39-15-8-10-31-9-4-5-13-38(31)39)36-24-19-30(20-25-36)34-18-17-33-23-28-43-44(41(33)29-34)40-14-6-7-16-42(40)46-43/h1-29H
InChIKeyXNADZIFCYBWFRV-UHFFFAOYSA-N
MW603.79 g/mol
LogP13.16
Rot. Bonds5

About N-(4-naphthalen-1-ylphenyl)-4-naphtho[2,1-b][1]benzothiol-2-yl-N-phenylaniline

N-(4-naphthalen-1-ylphenyl)-4-naphtho[2,1-b][1]benzothiol-2-yl-N-phenylaniline (PubChem CID 170036987) has the molecular formula C44H29NS and a molecular weight of 603.79 g/mol. Its IUPAC name is N-(4-naphthalen-1-ylphenyl)-4-naphtho[2,1-b][1]benzothiol-2-yl-N-phenylaniline.

Molecular Properties

Compound NameN-(4-naphthalen-1-ylphenyl)-4-naphtho[2,1-b][1]benzothiol-2-yl-N-phenylaniline
PubChem CID170036987
Molecular FormulaC44H29NS
Molecular Weight603.79 g/mol
Exact Mass603.20
IUPAC NameN-(4-naphthalen-1-ylphenyl)-4-naphtho[2,1-b][1]benzothiol-2-yl-N-phenylaniline
SMILESc1ccc(N(c2ccc(-c3ccc4ccc5sc6ccccc6c5c4c3)cc2)c2ccc(-c3cccc4ccccc34)cc2)cc1
InChIInChI=1S/C44H29NS/c1-2-11-35(12-3-1)45(37-26-21-32(22-27-37)39-15-8-10-31-9-4-5-13-38(31)39)36-24-19-30(20-25-36)34-18-17-33-23-28-43-44(41(33)29-34)40-14-6-7-16-42(40)46-43/h1-29H
InChIKeyXNADZIFCYBWFRV-UHFFFAOYSA-N
XLogP13.16
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500603.79
LogP ≤ 513.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

N-dibenzothiophen-2-yl-N-(4-naphthalen-1-ylphenyl)naphtho[2,1-b][1]benzothiol-2-amine
CID 170039130
3-naphthalen-2-yl-N-(4-naphtho[2,1-b][1]benzothiol-4-ylphenyl)-N-(4-phenylphenyl)aniline
CID 170038025
N-(4-naphtho[2,1-b][1]benzothiol-2-ylphenyl)-N-phenylnaphthalen-2-amine
CID 170037227
3-naphthalen-2-yl-N-(4-naphtho[2,1-b][1]benzothiol-2-ylphenyl)-N-(4-phenylphenyl)aniline
CID 170037052
N-phenyl-N-[4-(2-phenylphenyl)phenyl]naphtho[2,1-b][1]benzothiol-2-amine
CID 170037124
3-dibenzothiophen-1-yl-N-(4-naphtho[2,1-b][1]benzothiol-9-ylphenyl)-N-(4-phenylphenyl)aniline
CID 170040977
9-naphthalen-1-yl-N-(4-naphthalen-1-ylphenyl)-N-phenyldibenzothiophen-2-amine
CID 166055432
3-dibenzothiophen-1-yl-N-(3-naphthalen-1-ylphenyl)-N-(4-naphthalen-1-ylphenyl)aniline
CID 168767639
N-(3-dibenzothiophen-1-ylphenyl)-3-naphthalen-2-yl-N-(4-naphthalen-1-ylphenyl)aniline
CID 168767282
N-phenyl-N-[4-(4-phenylphenyl)phenyl]naphtho[2,1-b][1]benzothiol-2-amine
CID 170037216
9,9-dimethyl-N-(4-naphthalen-1-ylphenyl)-N-(4-naphtho[2,1-b][1]benzothiol-2-ylphenyl)fluoren-2-amine
CID 170042923
N-(4-dibenzothiophen-2-ylphenyl)-N-[3-(3-naphthalen-1-ylphenyl)phenyl]-3-phenylaniline
CID 168846083

Frequently Asked Questions

What is the IUPAC name of N-(4-naphthalen-1-ylphenyl)-4-naphtho[2,1-b][1]benzothiol-2-yl-N-phenylaniline?
The IUPAC name of N-(4-naphthalen-1-ylphenyl)-4-naphtho[2,1-b][1]benzothiol-2-yl-N-phenylaniline (CID 170036987) is N-(4-naphthalen-1-ylphenyl)-4-naphtho[2,1-b][1]benzothiol-2-yl-N-phenylaniline.
What is the SMILES notation for N-(4-naphthalen-1-ylphenyl)-4-naphtho[2,1-b][1]benzothiol-2-yl-N-phenylaniline?
The canonical SMILES for N-(4-naphthalen-1-ylphenyl)-4-naphtho[2,1-b][1]benzothiol-2-yl-N-phenylaniline is c1ccc(N(c2ccc(-c3ccc4ccc5sc6ccccc6c5c4c3)cc2)c2ccc(-c3cccc4ccccc34)cc2)cc1.
What is the InChIKey of N-(4-naphthalen-1-ylphenyl)-4-naphtho[2,1-b][1]benzothiol-2-yl-N-phenylaniline?
The InChIKey is XNADZIFCYBWFRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H29NS/c1-2-11-35(12-3-1)45(37-26-21-32(22-27-37)39-15-8-10-31-9-4-5-13-38(31)39)36-24-19-30(20-25-36)34-18-17-33-23-28-43-44(41(33)29-34)40-14-6-7-16-42(40)46-43/h1-29H.
What are the key properties of N-(4-naphthalen-1-ylphenyl)-4-naphtho[2,1-b][1]benzothiol-2-yl-N-phenylaniline?
N-(4-naphthalen-1-ylphenyl)-4-naphtho[2,1-b][1]benzothiol-2-yl-N-phenylaniline has a molecular weight of 603.79 g/mol, XLogP of 13.16, 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)-4-naphtho[2,1-b][1]benzothiol-2-yl-N-phenylaniline is sourced from PubChem (CID 170036987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).