N-(4-naphtho[2,1-b][1]benzothiol-10-ylnaphthalen-1-yl)-N-(4-phenylnaphthalen-1-yl)dibenzothiophen-4-amine

C54H33NS2 — CID 118616347

IUPACN-(4-naphtho[2,1-b][1]benzothiol-10-ylnaphthalen-1-yl)-N-(4-phenylnaphthalen-1-yl)dibenzothiophen-4-amine
SMILESc1ccc(-c2ccc(N(c3ccc(-c4ccc5sc6ccc7ccccc7c6c5c4)c4ccccc34)c3cccc4c3sc3ccccc34)c3ccccc23)cc1
InChIInChI=1S/C54H33NS2/c1-2-13-34(14-3-1)37-27-29-47(42-19-8-6-17-40(37)42)55(49-23-12-22-45-44-21-10-11-24-50(44)57-54(45)49)48-30-28-38(41-18-7-9-20-43(41)48)36-26-31-51-46(33-36)53-39-16-5-4-15-35(39)25-32-52(53)56-51/h1-33H
InChIKeyIEBRCBQBMISYFC-UHFFFAOYSA-N
MW760.00 g/mol
LogP16.69
Rot. Bonds5

About N-(4-naphtho[2,1-b][1]benzothiol-10-ylnaphthalen-1-yl)-N-(4-phenylnaphthalen-1-yl)dibenzothiophen-4-amine

N-(4-naphtho[2,1-b][1]benzothiol-10-ylnaphthalen-1-yl)-N-(4-phenylnaphthalen-1-yl)dibenzothiophen-4-amine (PubChem CID 118616347) has the molecular formula C54H33NS2 and a molecular weight of 760.00 g/mol. Its IUPAC name is N-(4-naphtho[2,1-b][1]benzothiol-10-ylnaphthalen-1-yl)-N-(4-phenylnaphthalen-1-yl)dibenzothiophen-4-amine.

Molecular Properties

Compound NameN-(4-naphtho[2,1-b][1]benzothiol-10-ylnaphthalen-1-yl)-N-(4-phenylnaphthalen-1-yl)dibenzothiophen-4-amine
PubChem CID118616347
Molecular FormulaC54H33NS2
Molecular Weight760.00 g/mol
Exact Mass759.21
IUPAC NameN-(4-naphtho[2,1-b][1]benzothiol-10-ylnaphthalen-1-yl)-N-(4-phenylnaphthalen-1-yl)dibenzothiophen-4-amine
SMILESc1ccc(-c2ccc(N(c3ccc(-c4ccc5sc6ccc7ccccc7c6c5c4)c4ccccc34)c3cccc4c3sc3ccccc34)c3ccccc23)cc1
InChIInChI=1S/C54H33NS2/c1-2-13-34(14-3-1)37-27-29-47(42-19-8-6-17-40(37)42)55(49-23-12-22-45-44-21-10-11-24-50(44)57-54(45)49)48-30-28-38(41-18-7-9-20-43(41)48)36-26-31-51-46(33-36)53-39-16-5-4-15-35(39)25-32-52(53)56-51/h1-33H
InChIKeyIEBRCBQBMISYFC-UHFFFAOYSA-N
XLogP16.69
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500760.00
LogP ≤ 516.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

N-dibenzothiophen-4-yl-N-(4-phenylnaphthalen-1-yl)naphtho[2,1-b][1]benzothiol-10-amine
CID 118616482
N-(4-phenylnaphthalen-1-yl)-N-[4-(6-phenylnaphthalen-2-yl)phenyl]dibenzothiophen-4-amine
CID 154605730
N-(4-dibenzothiophen-2-ylphenyl)-N-(4-naphthalen-1-ylnaphthalen-1-yl)-6-phenyldibenzothiophen-4-amine
CID 167396343
N,N-bis[4-(4-phenylphenyl)phenyl]-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-amine;N-(4-naphthalen-1-ylphenyl)-N-(4-phenylphenyl)-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-amine;N-(4-phenylphenyl)-N-[4-(3-phenylphenyl)phenyl]-9,24-dithiahexacyclo[11.11.0.02,10.03,8.014,23.015,20]tetracosa-1(13),2(10),3,5,7,11,14(23),15,17,19,21-undecaen-4-amine
CID 165013831
N-[4-(8-phenylnaphthalen-2-yl)phenyl]-N-(3-phenylphenyl)dibenzothiophen-4-amine
CID 176590511
N-phenyl-N-[4-[4-(N-(4-phenylphenyl)anilino)phenyl]naphthalen-1-yl]dibenzothiophen-4-amine
CID 153299777
N-(4-dibenzothiophen-4-ylphenyl)-N-(4-naphthalen-1-ylnaphthalen-1-yl)-6-phenyldibenzothiophen-4-amine
CID 167397345
N-(4-phenanthren-2-ylphenyl)-7-phenyl-N-(4-phenylnaphthalen-1-yl)dibenzothiophen-4-amine
CID 167396822
1-N,6-N-di(dibenzothiophen-4-yl)-1-N-naphthalen-1-yl-6-N-(4-naphthalen-1-ylphenyl)pyrene-1,6-diamine
CID 169054144
N-(4-naphthalen-1-ylphenyl)-N-[4-(7-phenylnaphthalen-2-yl)phenyl]dibenzothiophen-4-amine
CID 154605620
N-dibenzothiophen-4-yl-N-(4-naphthalen-1-ylphenyl)dibenzothiophen-4-amine
CID 138718869
N-dibenzothiophen-2-yl-N-(4-naphthalen-1-ylphenyl)-6-phenyldibenzothiophen-4-amine
CID 167396719

Frequently Asked Questions

What is the IUPAC name of N-(4-naphtho[2,1-b][1]benzothiol-10-ylnaphthalen-1-yl)-N-(4-phenylnaphthalen-1-yl)dibenzothiophen-4-amine?
The IUPAC name of N-(4-naphtho[2,1-b][1]benzothiol-10-ylnaphthalen-1-yl)-N-(4-phenylnaphthalen-1-yl)dibenzothiophen-4-amine (CID 118616347) is N-(4-naphtho[2,1-b][1]benzothiol-10-ylnaphthalen-1-yl)-N-(4-phenylnaphthalen-1-yl)dibenzothiophen-4-amine.
What is the SMILES notation for N-(4-naphtho[2,1-b][1]benzothiol-10-ylnaphthalen-1-yl)-N-(4-phenylnaphthalen-1-yl)dibenzothiophen-4-amine?
The canonical SMILES for N-(4-naphtho[2,1-b][1]benzothiol-10-ylnaphthalen-1-yl)-N-(4-phenylnaphthalen-1-yl)dibenzothiophen-4-amine is c1ccc(-c2ccc(N(c3ccc(-c4ccc5sc6ccc7ccccc7c6c5c4)c4ccccc34)c3cccc4c3sc3ccccc34)c3ccccc23)cc1.
What is the InChIKey of N-(4-naphtho[2,1-b][1]benzothiol-10-ylnaphthalen-1-yl)-N-(4-phenylnaphthalen-1-yl)dibenzothiophen-4-amine?
The InChIKey is IEBRCBQBMISYFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C54H33NS2/c1-2-13-34(14-3-1)37-27-29-47(42-19-8-6-17-40(37)42)55(49-23-12-22-45-44-21-10-11-24-50(44)57-54(45)49)48-30-28-38(41-18-7-9-20-43(41)48)36-26-31-51-46(33-36)53-39-16-5-4-15-35(39)25-32-52(53)56-51/h1-33H.
What are the key properties of N-(4-naphtho[2,1-b][1]benzothiol-10-ylnaphthalen-1-yl)-N-(4-phenylnaphthalen-1-yl)dibenzothiophen-4-amine?
N-(4-naphtho[2,1-b][1]benzothiol-10-ylnaphthalen-1-yl)-N-(4-phenylnaphthalen-1-yl)dibenzothiophen-4-amine has a molecular weight of 760.00 g/mol, XLogP of 16.69, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-naphtho[2,1-b][1]benzothiol-10-ylnaphthalen-1-yl)-N-(4-phenylnaphthalen-1-yl)dibenzothiophen-4-amine is sourced from PubChem (CID 118616347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).