5-phenyl-N,N-bis(4-phenylphenyl)naphtho[1,2-b][1]benzothiol-3-amine

C46H31NS — CID 169280531

IUPAC5-phenyl-N,N-bis(4-phenylphenyl)naphtho[1,2-b][1]benzothiol-3-amine
SMILESc1ccc(-c2ccc(N(c3ccc(-c4ccccc4)cc3)c3ccc4c(c3)c(-c3ccccc3)cc3c5ccccc5sc43)cc2)cc1
InChIInChI=1S/C46H31NS/c1-4-12-32(13-5-1)34-20-24-37(25-21-34)47(38-26-22-35(23-27-38)33-14-6-2-7-15-33)39-28-29-41-43(30-39)42(36-16-8-3-9-17-36)31-44-40-18-10-11-19-45(40)48-46(41)44/h1-31H
InChIKeyXTKLDFABKHBUCI-UHFFFAOYSA-N
MW629.83 g/mol
LogP13.68
Rot. Bonds6

About 5-phenyl-N,N-bis(4-phenylphenyl)naphtho[1,2-b][1]benzothiol-3-amine

5-phenyl-N,N-bis(4-phenylphenyl)naphtho[1,2-b][1]benzothiol-3-amine (PubChem CID 169280531) has the molecular formula C46H31NS and a molecular weight of 629.83 g/mol. Its IUPAC name is 5-phenyl-N,N-bis(4-phenylphenyl)naphtho[1,2-b][1]benzothiol-3-amine.

Molecular Properties

Compound Name5-phenyl-N,N-bis(4-phenylphenyl)naphtho[1,2-b][1]benzothiol-3-amine
PubChem CID169280531
Molecular FormulaC46H31NS
Molecular Weight629.83 g/mol
Exact Mass629.22
IUPAC Name5-phenyl-N,N-bis(4-phenylphenyl)naphtho[1,2-b][1]benzothiol-3-amine
SMILESc1ccc(-c2ccc(N(c3ccc(-c4ccccc4)cc3)c3ccc4c(c3)c(-c3ccccc3)cc3c5ccccc5sc43)cc2)cc1
InChIInChI=1S/C46H31NS/c1-4-12-32(13-5-1)34-20-24-37(25-21-34)47(38-26-22-35(23-27-38)33-14-6-2-7-15-33)39-28-29-41-43(30-39)42(36-16-8-3-9-17-36)31-44-40-18-10-11-19-45(40)48-46(41)44/h1-31H
InChIKeyXTKLDFABKHBUCI-UHFFFAOYSA-N
XLogP13.68
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500629.83
LogP ≤ 513.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

4-phenyl-N,N-bis(4-phenylphenyl)naphtho[1,2-b][1]benzothiol-2-amine
CID 169280619
3-(4-anthra[1,2-b][1]benzothiol-6-ylphenyl)-N,N-diphenylaniline
CID 155318247
N-(4-naphtho[1,2-b][1]benzothiol-5-ylphenyl)-N-(4-phenylphenyl)-9,9'-spirobi[fluorene]-2-amine
CID 118910861
N-[4-(4-phenyldibenzothiophen-3-yl)phenyl]-N-(4-phenylphenyl)triphenylen-2-amine
CID 135277376
3-N-(4-dibenzothiophen-4-ylphenyl)-1-N,1-N-diphenyl-3-N-[4-(4-phenylphenyl)phenyl]benzene-1,3-diamine
CID 146579378
N,N-bis(4-dibenzothiophen-4-ylphenyl)-4-(4-phenylphenyl)aniline
CID 90263900
N-(4-dibenzothiophen-4-ylphenyl)-4-phenyl-N-[4-(3-phenylphenyl)phenyl]aniline
CID 118405906
N,4-diphenyl-N-[4-(2-phenyldibenzothiophen-4-yl)phenyl]aniline
CID 140919502
N,4-diphenyl-N-[4-[4-(4-phenylphenyl)dibenzothiophen-2-yl]phenyl]aniline
CID 140919485
2-N,4-N-diphenyl-2-N,4-N-bis(4-phenylphenyl)dibenzothiophene-2,4-diamine
CID 121327989
4-dibenzothiophen-4-yl-3-phenyl-N,N-bis[4-(4-phenylphenyl)phenyl]aniline
CID 129129842
N-(4-dibenzothiophen-4-ylphenyl)-N-[4-(4-phenylphenyl)phenyl]tetraphenylen-2-amine
CID 139297752

Frequently Asked Questions

What is the IUPAC name of 5-phenyl-N,N-bis(4-phenylphenyl)naphtho[1,2-b][1]benzothiol-3-amine?
The IUPAC name of 5-phenyl-N,N-bis(4-phenylphenyl)naphtho[1,2-b][1]benzothiol-3-amine (CID 169280531) is 5-phenyl-N,N-bis(4-phenylphenyl)naphtho[1,2-b][1]benzothiol-3-amine.
What is the SMILES notation for 5-phenyl-N,N-bis(4-phenylphenyl)naphtho[1,2-b][1]benzothiol-3-amine?
The canonical SMILES for 5-phenyl-N,N-bis(4-phenylphenyl)naphtho[1,2-b][1]benzothiol-3-amine is c1ccc(-c2ccc(N(c3ccc(-c4ccccc4)cc3)c3ccc4c(c3)c(-c3ccccc3)cc3c5ccccc5sc43)cc2)cc1.
What is the InChIKey of 5-phenyl-N,N-bis(4-phenylphenyl)naphtho[1,2-b][1]benzothiol-3-amine?
The InChIKey is XTKLDFABKHBUCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H31NS/c1-4-12-32(13-5-1)34-20-24-37(25-21-34)47(38-26-22-35(23-27-38)33-14-6-2-7-15-33)39-28-29-41-43(30-39)42(36-16-8-3-9-17-36)31-44-40-18-10-11-19-45(40)48-46(41)44/h1-31H.
What are the key properties of 5-phenyl-N,N-bis(4-phenylphenyl)naphtho[1,2-b][1]benzothiol-3-amine?
5-phenyl-N,N-bis(4-phenylphenyl)naphtho[1,2-b][1]benzothiol-3-amine has a molecular weight of 629.83 g/mol, XLogP of 13.68, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-phenyl-N,N-bis(4-phenylphenyl)naphtho[1,2-b][1]benzothiol-3-amine is sourced from PubChem (CID 169280531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).