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

C46H29NOS — CID 170040489

IUPACN-(4-dibenzofuran-4-ylphenyl)-4-naphtho[2,1-b][1]benzothiol-4-yl-N-phenylaniline
SMILESc1ccc(N(c2ccc(-c3cccc4c3ccc3sc5ccccc5c34)cc2)c2ccc(-c3cccc4c3oc3ccccc34)cc2)cc1
InChIInChI=1S/C46H29NOS/c1-2-10-32(11-3-1)47(34-26-22-31(23-27-34)36-15-9-17-40-38-12-4-6-18-42(38)48-46(36)40)33-24-20-30(21-25-33)35-14-8-16-39-37(35)28-29-44-45(39)41-13-5-7-19-43(41)49-44/h1-29H
InChIKeyHCBGYPYRIOJVIH-UHFFFAOYSA-N
MW643.81 g/mol
LogP13.91
Rot. Bonds5

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

N-(4-dibenzofuran-4-ylphenyl)-4-naphtho[2,1-b][1]benzothiol-4-yl-N-phenylaniline (PubChem CID 170040489) has the molecular formula C46H29NOS and a molecular weight of 643.81 g/mol. Its IUPAC name is N-(4-dibenzofuran-4-ylphenyl)-4-naphtho[2,1-b][1]benzothiol-4-yl-N-phenylaniline.

Molecular Properties

Compound NameN-(4-dibenzofuran-4-ylphenyl)-4-naphtho[2,1-b][1]benzothiol-4-yl-N-phenylaniline
PubChem CID170040489
Molecular FormulaC46H29NOS
Molecular Weight643.81 g/mol
Exact Mass643.20
IUPAC NameN-(4-dibenzofuran-4-ylphenyl)-4-naphtho[2,1-b][1]benzothiol-4-yl-N-phenylaniline
SMILESc1ccc(N(c2ccc(-c3cccc4c3ccc3sc5ccccc5c34)cc2)c2ccc(-c3cccc4c3oc3ccccc34)cc2)cc1
InChIInChI=1S/C46H29NOS/c1-2-10-32(11-3-1)47(34-26-22-31(23-27-34)36-15-9-17-40-38-12-4-6-18-42(38)48-46(36)40)33-24-20-30(21-25-33)35-14-8-16-39-37(35)28-29-44-45(39)41-13-5-7-19-43(41)49-44/h1-29H
InChIKeyHCBGYPYRIOJVIH-UHFFFAOYSA-N
XLogP13.91
TPSA16.38 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500643.81
LogP ≤ 513.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

6-N,18-N-bis(4-dibenzofuran-4-ylphenyl)-6-N,18-N-diphenyl-9,21-dithiahexacyclo[11.11.0.02,10.03,8.014,22.015,20]tetracosa-1(13),2(10),3(8),4,6,11,14(22),15(20),16,18,23-undecaene-6,18-diamine
CID 162475631
N-(4-dibenzofuran-4-ylphenyl)-N-(3-phenylphenyl)naphtho[2,1-b][1]benzothiol-2-amine
CID 170039350
N-(4-dibenzofuran-4-ylphenyl)-N-phenyldibenzothiophen-1-amine
CID 167329288
N-(4-dibenzofuran-4-ylphenyl)-N-(4-naphtho[2,1-b][1]benzothiol-5-ylphenyl)-3-phenylaniline
CID 170040555
N-(3-dibenzofuran-4-ylphenyl)-N-(4-phenylphenyl)naphtho[2,1-b][1]benzothiol-3-amine
CID 170039767
N-(4-dibenzofuran-4-ylphenyl)-N-(4-dibenzothiophen-1-ylphenyl)dibenzothiophen-1-amine
CID 164968895
N-(4-dibenzofuran-4-ylphenyl)-N-(4-dibenzothiophen-2-ylphenyl)-4-(4-phenylphenyl)aniline
CID 90351045
1-N,4-N-bis(4-dibenzofuran-4-ylphenyl)-1-N,4-N-diphenylbenzene-1,4-diamine
CID 59022075
4-dibenzofuran-4-yl-N-(4-dibenzofuran-4-ylphenyl)-N-phenylaniline
CID 59022085
N,N-bis(4-dibenzofuran-4-ylphenyl)-3-dibenzothiophen-2-ylaniline
CID 118428236
1-N,4-N-bis(4-dibenzofuran-4-ylphenyl)-1-N,4-N-diphenylbenzene-1,4-diamine;4-N-(4-dibenzofuran-4-ylphenyl)-1-N-[4-[4-(N-[4-(N-(4-dibenzofuran-4-ylphenyl)anilino)phenyl]anilino)phenyl]phenyl]-1-N,4-N-diphenylbenzene-1,4-diamine;N-(4-dibenzofuran-4-ylphenyl)-4-[4-[4-(N-(4-dibenzofuran-4-ylphenyl)anilino)phenyl]phenyl]-N-phenylaniline;4-[4-[N-(4-dibenzofuran-4-ylphenyl)-4-[4-(N-phenylanilino)phenyl]anilino]phenyl]-N,N-diphenylaniline
CID 167553634
N-(4-dibenzofuran-4-ylphenyl)-N-(3-dibenzothiophen-1-ylphenyl)naphthalen-2-amine
CID 170676864

Frequently Asked Questions

What is the IUPAC name of N-(4-dibenzofuran-4-ylphenyl)-4-naphtho[2,1-b][1]benzothiol-4-yl-N-phenylaniline?
The IUPAC name of N-(4-dibenzofuran-4-ylphenyl)-4-naphtho[2,1-b][1]benzothiol-4-yl-N-phenylaniline (CID 170040489) is N-(4-dibenzofuran-4-ylphenyl)-4-naphtho[2,1-b][1]benzothiol-4-yl-N-phenylaniline.
What is the SMILES notation for N-(4-dibenzofuran-4-ylphenyl)-4-naphtho[2,1-b][1]benzothiol-4-yl-N-phenylaniline?
The canonical SMILES for N-(4-dibenzofuran-4-ylphenyl)-4-naphtho[2,1-b][1]benzothiol-4-yl-N-phenylaniline is c1ccc(N(c2ccc(-c3cccc4c3ccc3sc5ccccc5c34)cc2)c2ccc(-c3cccc4c3oc3ccccc34)cc2)cc1.
What is the InChIKey of N-(4-dibenzofuran-4-ylphenyl)-4-naphtho[2,1-b][1]benzothiol-4-yl-N-phenylaniline?
The InChIKey is HCBGYPYRIOJVIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H29NOS/c1-2-10-32(11-3-1)47(34-26-22-31(23-27-34)36-15-9-17-40-38-12-4-6-18-42(38)48-46(36)40)33-24-20-30(21-25-33)35-14-8-16-39-37(35)28-29-44-45(39)41-13-5-7-19-43(41)49-44/h1-29H.
What are the key properties of N-(4-dibenzofuran-4-ylphenyl)-4-naphtho[2,1-b][1]benzothiol-4-yl-N-phenylaniline?
N-(4-dibenzofuran-4-ylphenyl)-4-naphtho[2,1-b][1]benzothiol-4-yl-N-phenylaniline has a molecular weight of 643.81 g/mol, XLogP of 13.91, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-dibenzofuran-4-ylphenyl)-4-naphtho[2,1-b][1]benzothiol-4-yl-N-phenylaniline is sourced from PubChem (CID 170040489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).