N-[2-(8-phenylnaphthalen-1-yl)phenyl]-N-(4-phenylphenyl)naphtho[2,1-b][1]benzothiol-8-amine

C50H33NS — CID 169285367

IUPACN-[2-(8-phenylnaphthalen-1-yl)phenyl]-N-(4-phenylphenyl)naphtho[2,1-b][1]benzothiol-8-amine
SMILESc1ccc(-c2ccc(N(c3ccccc3-c3cccc4cccc(-c5ccccc5)c34)c3cccc4c3sc3ccc5ccccc5c34)cc2)cc1
InChIInChI=1S/C50H33NS/c1-3-14-34(15-4-1)35-28-31-39(32-29-35)51(46-27-13-25-44-49-41-21-8-7-18-37(41)30-33-47(49)52-50(44)46)45-26-10-9-22-42(45)43-24-12-20-38-19-11-23-40(48(38)43)36-16-5-2-6-17-36/h1-33H
InChIKeyZUXNIMNVUXZZCD-UHFFFAOYSA-N
MW679.89 g/mol
LogP14.83
Rot. Bonds6

About N-[2-(8-phenylnaphthalen-1-yl)phenyl]-N-(4-phenylphenyl)naphtho[2,1-b][1]benzothiol-8-amine

N-[2-(8-phenylnaphthalen-1-yl)phenyl]-N-(4-phenylphenyl)naphtho[2,1-b][1]benzothiol-8-amine (PubChem CID 169285367) has the molecular formula C50H33NS and a molecular weight of 679.89 g/mol. Its IUPAC name is N-[2-(8-phenylnaphthalen-1-yl)phenyl]-N-(4-phenylphenyl)naphtho[2,1-b][1]benzothiol-8-amine.

Molecular Properties

Compound NameN-[2-(8-phenylnaphthalen-1-yl)phenyl]-N-(4-phenylphenyl)naphtho[2,1-b][1]benzothiol-8-amine
PubChem CID169285367
Molecular FormulaC50H33NS
Molecular Weight679.89 g/mol
Exact Mass679.23
IUPAC NameN-[2-(8-phenylnaphthalen-1-yl)phenyl]-N-(4-phenylphenyl)naphtho[2,1-b][1]benzothiol-8-amine
SMILESc1ccc(-c2ccc(N(c3ccccc3-c3cccc4cccc(-c5ccccc5)c34)c3cccc4c3sc3ccc5ccccc5c34)cc2)cc1
InChIInChI=1S/C50H33NS/c1-3-14-34(15-4-1)35-28-31-39(32-29-35)51(46-27-13-25-44-49-41-21-8-7-18-37(41)30-33-47(49)52-50(44)46)45-26-10-9-22-42(45)43-24-12-20-38-19-11-23-40(48(38)43)36-16-5-2-6-17-36/h1-33H
InChIKeyZUXNIMNVUXZZCD-UHFFFAOYSA-N
XLogP14.83
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500679.89
LogP ≤ 514.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

N-phenanthren-3-yl-N-(4-phenylphenyl)naphtho[2,1-b][1]benzothiol-8-amine
CID 170038880
N-(9,9-dimethylfluoren-1-yl)-N-(4-phenylphenyl)naphtho[2,1-b][1]benzothiol-8-amine
CID 166028610
N-[2-[2-(N-dibenzothiophen-4-yl-4-phenylanilino)phenyl]phenyl]-N-(4-phenylphenyl)dibenzothiophen-4-amine
CID 139322283
N-[2-(8-phenylnaphthalen-1-yl)phenyl]-N-(4-phenylphenyl)-2-[2-(2-phenylphenyl)phenyl]aniline
CID 170304738
N-(4-phenanthren-2-ylphenyl)-N-[2-[2-(2-phenylphenyl)phenyl]phenyl]dibenzothiophen-4-amine
CID 172502003
2-dibenzothiophen-1-yl-N-(2-naphthalen-1-ylphenyl)-N-(4-phenylphenyl)aniline
CID 167325878
2-benzo[c]phenanthren-1-yl-N-(4-naphthalen-1-ylphenyl)-N-(4-phenylphenyl)aniline
CID 167183794
N-(4-benzo[c]phenanthren-2-ylphenyl)-N-(4-dibenzothiophen-1-ylphenyl)-2-phenylaniline
CID 167182916
3-naphtho[2,1-b][1]benzothiol-8-yl-N,N-bis(4-phenylphenyl)aniline
CID 121323447
N-[4-(3-naphtho[2,1-b][1]benzothiol-8-ylphenyl)phenyl]-N,4-diphenylaniline
CID 121261326
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-naphthalen-2-ylphenyl)aniline;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;N-[4-[4-(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)phenyl]phenyl]-4-phenyl-N-(4-phenylphenyl)aniline
CID 165045059
N-[2-[2-(4-naphthalen-2-yl-N-(4-naphthalen-1-ylphenyl)anilino)phenyl]phenyl]-N-(3-phenylphenyl)dibenzothiophen-4-amine
CID 167086408

Frequently Asked Questions

What is the IUPAC name of N-[2-(8-phenylnaphthalen-1-yl)phenyl]-N-(4-phenylphenyl)naphtho[2,1-b][1]benzothiol-8-amine?
The IUPAC name of N-[2-(8-phenylnaphthalen-1-yl)phenyl]-N-(4-phenylphenyl)naphtho[2,1-b][1]benzothiol-8-amine (CID 169285367) is N-[2-(8-phenylnaphthalen-1-yl)phenyl]-N-(4-phenylphenyl)naphtho[2,1-b][1]benzothiol-8-amine.
What is the SMILES notation for N-[2-(8-phenylnaphthalen-1-yl)phenyl]-N-(4-phenylphenyl)naphtho[2,1-b][1]benzothiol-8-amine?
The canonical SMILES for N-[2-(8-phenylnaphthalen-1-yl)phenyl]-N-(4-phenylphenyl)naphtho[2,1-b][1]benzothiol-8-amine is c1ccc(-c2ccc(N(c3ccccc3-c3cccc4cccc(-c5ccccc5)c34)c3cccc4c3sc3ccc5ccccc5c34)cc2)cc1.
What is the InChIKey of N-[2-(8-phenylnaphthalen-1-yl)phenyl]-N-(4-phenylphenyl)naphtho[2,1-b][1]benzothiol-8-amine?
The InChIKey is ZUXNIMNVUXZZCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H33NS/c1-3-14-34(15-4-1)35-28-31-39(32-29-35)51(46-27-13-25-44-49-41-21-8-7-18-37(41)30-33-47(49)52-50(44)46)45-26-10-9-22-42(45)43-24-12-20-38-19-11-23-40(48(38)43)36-16-5-2-6-17-36/h1-33H.
What are the key properties of N-[2-(8-phenylnaphthalen-1-yl)phenyl]-N-(4-phenylphenyl)naphtho[2,1-b][1]benzothiol-8-amine?
N-[2-(8-phenylnaphthalen-1-yl)phenyl]-N-(4-phenylphenyl)naphtho[2,1-b][1]benzothiol-8-amine has a molecular weight of 679.89 g/mol, XLogP of 14.83, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(8-phenylnaphthalen-1-yl)phenyl]-N-(4-phenylphenyl)naphtho[2,1-b][1]benzothiol-8-amine is sourced from PubChem (CID 169285367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).