N-dibenzothiophen-1-yl-N-(4-phenylphenyl)naphtho[2,1-b][1]benzothiol-3-amine

C40H25NS2 — CID 170039707

IUPACN-dibenzothiophen-1-yl-N-(4-phenylphenyl)naphtho[2,1-b][1]benzothiol-3-amine
SMILESc1ccc(-c2ccc(N(c3ccc4c(ccc5sc6ccccc6c54)c3)c3cccc4sc5ccccc5c34)cc2)cc1
InChIInChI=1S/C40H25NS2/c1-2-9-26(10-3-1)27-17-20-29(21-18-27)41(34-13-8-16-37-40(34)33-12-5-7-15-36(33)42-37)30-22-23-31-28(25-30)19-24-38-39(31)32-11-4-6-14-35(32)43-38/h1-25H
InChIKeyMHZMWRFIZCGRFL-UHFFFAOYSA-N
MW583.78 g/mol
LogP12.71
Rot. Bonds4

About N-dibenzothiophen-1-yl-N-(4-phenylphenyl)naphtho[2,1-b][1]benzothiol-3-amine

N-dibenzothiophen-1-yl-N-(4-phenylphenyl)naphtho[2,1-b][1]benzothiol-3-amine (PubChem CID 170039707) has the molecular formula C40H25NS2 and a molecular weight of 583.78 g/mol. Its IUPAC name is N-dibenzothiophen-1-yl-N-(4-phenylphenyl)naphtho[2,1-b][1]benzothiol-3-amine.

Molecular Properties

Compound NameN-dibenzothiophen-1-yl-N-(4-phenylphenyl)naphtho[2,1-b][1]benzothiol-3-amine
PubChem CID170039707
Molecular FormulaC40H25NS2
Molecular Weight583.78 g/mol
Exact Mass583.14
IUPAC NameN-dibenzothiophen-1-yl-N-(4-phenylphenyl)naphtho[2,1-b][1]benzothiol-3-amine
SMILESc1ccc(-c2ccc(N(c3ccc4c(ccc5sc6ccccc6c54)c3)c3cccc4sc5ccccc5c34)cc2)cc1
InChIInChI=1S/C40H25NS2/c1-2-9-26(10-3-1)27-17-20-29(21-18-27)41(34-13-8-16-37-40(34)33-12-5-7-15-36(33)42-37)30-22-23-31-28(25-30)19-24-38-39(31)32-11-4-6-14-35(32)43-38/h1-25H
InChIKeyMHZMWRFIZCGRFL-UHFFFAOYSA-N
XLogP12.71
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500583.78
LogP ≤ 512.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

N-chrysen-2-yl-N-(4-phenylphenyl)dibenzothiophen-1-amine
CID 170137727
N-(4-naphtho[2,1-b][1]benzothiol-2-ylphenyl)-N-(4-phenylphenyl)dibenzothiophen-1-amine
CID 170039057
N-benzo[c]phenanthren-2-yl-N-(4-phenylphenyl)dibenzothiophen-1-amine
CID 167183232
N-phenyl-N-[7-(7-phenylnaphthalen-2-yl)naphthalen-2-yl]dibenzothiophen-1-amine
CID 174255832
N-(4-naphtho[2,1-b][1]benzothiol-3-ylphenyl)-N,2-bis(4-phenylphenyl)aniline
CID 170037663
N-(3-naphthalen-2-ylphenyl)-N-(4-phenylphenyl)naphtho[2,1-b][1]benzothiol-3-amine
CID 170037373
N-dibenzothiophen-4-yl-N-phenylnaphtho[2,1-b][1]benzothiol-3-amine
CID 170040173
N-chrysen-2-yl-N-phenylnaphtho[2,1-b][1]benzothiol-4-amine
CID 170140491
N-(3,4-diphenylphenyl)-N-(4-phenylphenyl)naphtho[2,1-b][1]benzothiol-3-amine
CID 170037433
N-(4-naphtho[2,1-b][1]benzothiol-3-ylphenyl)-N-phenyldibenzofuran-1-amine
CID 170040172
N-chrysen-3-yl-N-(4-phenylphenyl)naphtho[2,1-b][1]benzothiol-11-amine
CID 170140482
N-[7-(4-naphthalen-2-ylphenyl)naphthalen-2-yl]-N-(3-phenylphenyl)dibenzothiophen-1-amine
CID 174256379

Frequently Asked Questions

What is the IUPAC name of N-dibenzothiophen-1-yl-N-(4-phenylphenyl)naphtho[2,1-b][1]benzothiol-3-amine?
The IUPAC name of N-dibenzothiophen-1-yl-N-(4-phenylphenyl)naphtho[2,1-b][1]benzothiol-3-amine (CID 170039707) is N-dibenzothiophen-1-yl-N-(4-phenylphenyl)naphtho[2,1-b][1]benzothiol-3-amine.
What is the SMILES notation for N-dibenzothiophen-1-yl-N-(4-phenylphenyl)naphtho[2,1-b][1]benzothiol-3-amine?
The canonical SMILES for N-dibenzothiophen-1-yl-N-(4-phenylphenyl)naphtho[2,1-b][1]benzothiol-3-amine is c1ccc(-c2ccc(N(c3ccc4c(ccc5sc6ccccc6c54)c3)c3cccc4sc5ccccc5c34)cc2)cc1.
What is the InChIKey of N-dibenzothiophen-1-yl-N-(4-phenylphenyl)naphtho[2,1-b][1]benzothiol-3-amine?
The InChIKey is MHZMWRFIZCGRFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H25NS2/c1-2-9-26(10-3-1)27-17-20-29(21-18-27)41(34-13-8-16-37-40(34)33-12-5-7-15-36(33)42-37)30-22-23-31-28(25-30)19-24-38-39(31)32-11-4-6-14-35(32)43-38/h1-25H.
What are the key properties of N-dibenzothiophen-1-yl-N-(4-phenylphenyl)naphtho[2,1-b][1]benzothiol-3-amine?
N-dibenzothiophen-1-yl-N-(4-phenylphenyl)naphtho[2,1-b][1]benzothiol-3-amine has a molecular weight of 583.78 g/mol, XLogP of 12.71, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-dibenzothiophen-1-yl-N-(4-phenylphenyl)naphtho[2,1-b][1]benzothiol-3-amine is sourced from PubChem (CID 170039707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).