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

C46H29NS2 — CID 168807435

IUPACN-(2-naphtho[2,1-b][1]benzothiol-1-ylphenyl)-N-(4-phenylphenyl)dibenzothiophen-3-amine
SMILESc1ccc(-c2ccc(N(c3ccc4c(c3)sc3ccccc34)c3ccccc3-c3cccc4ccc5sc6ccccc6c5c34)cc2)cc1
InChIInChI=1S/C46H29NS2/c1-2-11-30(12-3-1)31-21-24-33(25-22-31)47(34-26-27-37-36-15-5-8-19-41(36)49-44(37)29-34)40-18-7-4-14-35(40)38-17-10-13-32-23-28-43-46(45(32)38)39-16-6-9-20-42(39)48-43/h1-29H
InChIKeyBQDYGLHUZSMDMN-UHFFFAOYSA-N
MW659.88 g/mol
LogP14.38
Rot. Bonds5

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

N-(2-naphtho[2,1-b][1]benzothiol-1-ylphenyl)-N-(4-phenylphenyl)dibenzothiophen-3-amine (PubChem CID 168807435) has the molecular formula C46H29NS2 and a molecular weight of 659.88 g/mol. Its IUPAC name is N-(2-naphtho[2,1-b][1]benzothiol-1-ylphenyl)-N-(4-phenylphenyl)dibenzothiophen-3-amine.

Molecular Properties

Compound NameN-(2-naphtho[2,1-b][1]benzothiol-1-ylphenyl)-N-(4-phenylphenyl)dibenzothiophen-3-amine
PubChem CID168807435
Molecular FormulaC46H29NS2
Molecular Weight659.88 g/mol
Exact Mass659.17
IUPAC NameN-(2-naphtho[2,1-b][1]benzothiol-1-ylphenyl)-N-(4-phenylphenyl)dibenzothiophen-3-amine
SMILESc1ccc(-c2ccc(N(c3ccc4c(c3)sc3ccccc34)c3ccccc3-c3cccc4ccc5sc6ccccc6c5c34)cc2)cc1
InChIInChI=1S/C46H29NS2/c1-2-11-30(12-3-1)31-21-24-33(25-22-31)47(34-26-27-37-36-15-5-8-19-41(36)49-44(37)29-34)40-18-7-4-14-35(40)38-17-10-13-32-23-28-43-46(45(32)38)39-16-6-9-20-42(39)48-43/h1-29H
InChIKeyBQDYGLHUZSMDMN-UHFFFAOYSA-N
XLogP14.38
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500659.88
LogP ≤ 514.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

2-dibenzothiophen-1-yl-N-(3-dibenzothiophen-2-ylphenyl)-N-(4-naphthalen-2-ylphenyl)aniline
CID 163651994
2-dibenzothiophen-1-yl-N-(3-dibenzothiophen-1-ylphenyl)-N-(4-naphthalen-2-ylphenyl)aniline
CID 163818280
2-dibenzothiophen-1-yl-N-(3-dibenzothiophen-3-ylphenyl)-N-(3-naphthalen-1-ylphenyl)aniline
CID 168767284
N-(4-naphthalen-2-ylphenyl)-N-(2-phenylphenyl)-9-(4-phenylphenyl)dibenzothiophen-3-amine
CID 166055539
N-(3-dibenzothiophen-3-ylphenyl)-2-naphthalen-1-yl-N-[4-(4-phenylphenyl)phenyl]aniline
CID 168766637
2-(9,20-dithiapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3,5,7,11,14,16,18-nonaen-4-yl)-N,N-bis(4-phenylphenyl)aniline
CID 165023015
2-dibenzothiophen-1-yl-N-(2-naphthalen-1-ylphenyl)-N-(4-phenylphenyl)aniline
CID 167325878
2-N-dibenzothiophen-1-yl-2-N,7-N-diphenyl-7-N-(4-phenylphenyl)dibenzothiophene-2,7-diamine;2-N-dibenzothiophen-3-yl-2-N-naphthalen-1-yl-7-N,7-N-diphenyldibenzothiophene-2,7-diamine
CID 159090908
N-(4-benzo[c]phenanthren-2-ylphenyl)-N-(4-dibenzothiophen-1-ylphenyl)-2-phenylaniline
CID 167182916
8-fluoro-N-[2-[8-(4-fluorophenyl)naphthalen-1-yl]phenyl]-N-(4-phenylphenyl)dibenzothiophen-3-amine
CID 171763358
N-[4-[4-(N-dibenzothiophen-3-ylanilino)phenyl]phenyl]-N-phenyldibenzothiophen-3-amine;2-N,8-N-dinaphthalen-1-yl-2-N,8-N-diphenyldibenzothiophene-2,8-diamine;N,N-diphenyl-4-[4-(N-[4-[4-(N-[4-[4-(N-phenylanilino)phenyl]phenyl]anilino)phenyl]phenyl]anilino)phenyl]aniline
CID 161138976
N-benzo[c]phenanthren-2-yl-N-(4-phenylphenyl)dibenzothiophen-1-amine
CID 167183232

Frequently Asked Questions

What is the IUPAC name of N-(2-naphtho[2,1-b][1]benzothiol-1-ylphenyl)-N-(4-phenylphenyl)dibenzothiophen-3-amine?
The IUPAC name of N-(2-naphtho[2,1-b][1]benzothiol-1-ylphenyl)-N-(4-phenylphenyl)dibenzothiophen-3-amine (CID 168807435) is N-(2-naphtho[2,1-b][1]benzothiol-1-ylphenyl)-N-(4-phenylphenyl)dibenzothiophen-3-amine.
What is the SMILES notation for N-(2-naphtho[2,1-b][1]benzothiol-1-ylphenyl)-N-(4-phenylphenyl)dibenzothiophen-3-amine?
The canonical SMILES for N-(2-naphtho[2,1-b][1]benzothiol-1-ylphenyl)-N-(4-phenylphenyl)dibenzothiophen-3-amine is c1ccc(-c2ccc(N(c3ccc4c(c3)sc3ccccc34)c3ccccc3-c3cccc4ccc5sc6ccccc6c5c34)cc2)cc1.
What is the InChIKey of N-(2-naphtho[2,1-b][1]benzothiol-1-ylphenyl)-N-(4-phenylphenyl)dibenzothiophen-3-amine?
The InChIKey is BQDYGLHUZSMDMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H29NS2/c1-2-11-30(12-3-1)31-21-24-33(25-22-31)47(34-26-27-37-36-15-5-8-19-41(36)49-44(37)29-34)40-18-7-4-14-35(40)38-17-10-13-32-23-28-43-46(45(32)38)39-16-6-9-20-42(39)48-43/h1-29H.
What are the key properties of N-(2-naphtho[2,1-b][1]benzothiol-1-ylphenyl)-N-(4-phenylphenyl)dibenzothiophen-3-amine?
N-(2-naphtho[2,1-b][1]benzothiol-1-ylphenyl)-N-(4-phenylphenyl)dibenzothiophen-3-amine has a molecular weight of 659.88 g/mol, XLogP of 14.38, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-naphtho[2,1-b][1]benzothiol-1-ylphenyl)-N-(4-phenylphenyl)dibenzothiophen-3-amine is sourced from PubChem (CID 168807435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).