N-(4-naphthalen-1-ylphenyl)-N-(4-naphtho[2,1-b][1]benzothiol-5-ylphenyl)naphtho[2,1-b][1]benzothiol-5-amine

C54H33NS2 — CID 118616866

IUPACN-(4-naphthalen-1-ylphenyl)-N-(4-naphtho[2,1-b][1]benzothiol-5-ylphenyl)naphtho[2,1-b][1]benzothiol-5-amine
SMILESc1ccc2c(-c3ccc(N(c4ccc(-c5cc6sc7ccccc7c6c6ccccc56)cc4)c4cc5sc6ccccc6c5c5ccccc45)cc3)cccc2c1
InChIInChI=1S/C54H33NS2/c1-2-14-39-34(12-1)13-11-21-40(39)35-24-28-37(29-25-35)55(48-33-52-54(44-18-6-4-16-42(44)48)46-20-8-10-23-50(46)57-52)38-30-26-36(27-31-38)47-32-51-53(43-17-5-3-15-41(43)47)45-19-7-9-22-49(45)56-51/h1-33H
InChIKeyYLUCUQSDLDNNBQ-UHFFFAOYSA-N
MW760.00 g/mol
LogP16.69
Rot. Bonds5

About N-(4-naphthalen-1-ylphenyl)-N-(4-naphtho[2,1-b][1]benzothiol-5-ylphenyl)naphtho[2,1-b][1]benzothiol-5-amine

N-(4-naphthalen-1-ylphenyl)-N-(4-naphtho[2,1-b][1]benzothiol-5-ylphenyl)naphtho[2,1-b][1]benzothiol-5-amine (PubChem CID 118616866) has the molecular formula C54H33NS2 and a molecular weight of 760.00 g/mol. Its IUPAC name is N-(4-naphthalen-1-ylphenyl)-N-(4-naphtho[2,1-b][1]benzothiol-5-ylphenyl)naphtho[2,1-b][1]benzothiol-5-amine.

Molecular Properties

Compound NameN-(4-naphthalen-1-ylphenyl)-N-(4-naphtho[2,1-b][1]benzothiol-5-ylphenyl)naphtho[2,1-b][1]benzothiol-5-amine
PubChem CID118616866
Molecular FormulaC54H33NS2
Molecular Weight760.00 g/mol
Exact Mass759.21
IUPAC NameN-(4-naphthalen-1-ylphenyl)-N-(4-naphtho[2,1-b][1]benzothiol-5-ylphenyl)naphtho[2,1-b][1]benzothiol-5-amine
SMILESc1ccc2c(-c3ccc(N(c4ccc(-c5cc6sc7ccccc7c6c6ccccc56)cc4)c4cc5sc6ccccc6c5c5ccccc45)cc3)cccc2c1
InChIInChI=1S/C54H33NS2/c1-2-14-39-34(12-1)13-11-21-40(39)35-24-28-37(29-25-35)55(48-33-52-54(44-18-6-4-16-42(44)48)46-20-8-10-23-50(46)57-52)38-30-26-36(27-31-38)47-32-51-53(43-17-5-3-15-41(43)47)45-19-7-9-22-49(45)56-51/h1-33H
InChIKeyYLUCUQSDLDNNBQ-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-(4-naphtho[2,1-b][1]benzothiol-5-ylphenyl)-2-phenyl-N-(4-phenylphenyl)aniline
CID 170038101
N-(4-naphthalen-1-ylphenyl)-N-[4-(5-phenylnaphthalen-1-yl)phenyl]dibenzothiophen-1-amine
CID 139363107
N-dibenzothiophen-2-yl-N-(4-naphthalen-1-ylphenyl)naphtho[2,1-b][1]benzothiol-2-amine
CID 170039130
N-(4-naphthalen-1-ylphenyl)-N-phenylnaphtho[2,1-b][1]benzothiol-6-amine
CID 170037916
2-dibenzothiophen-3-yl-N-(4-dibenzothiophen-1-ylphenyl)-N-(4-naphthalen-1-ylphenyl)aniline
CID 163594964
N-benzo[c]phenanthren-1-yl-N-(4-phenylphenyl)naphtho[2,1-b][1]benzothiol-5-amine
CID 167184254
N-(4-naphthalen-1-ylphenyl)-4-naphtho[2,1-b][1]benzothiol-2-yl-N-phenylaniline
CID 170036987
6-N,12-N-bis(3-dibenzothiophen-4-ylphenyl)-6-N,12-N-bis(4-naphthalen-1-ylphenyl)chrysene-6,12-diamine
CID 58462056
N-(4-dibenzothiophen-1-ylphenyl)-N-(4-dibenzothiophen-4-ylphenyl)-2-(3-naphthalen-1-ylphenyl)aniline
CID 168846205
N-(4-naphthalen-1-ylphenyl)-4-phenyl-N-[4-(2-phenyldibenzothiophen-3-yl)phenyl]aniline
CID 135277607
3-dibenzothiophen-1-yl-N-(3-naphthalen-1-ylphenyl)-N-(4-naphthalen-1-ylphenyl)aniline
CID 168767639
N-(4-naphthalen-2-ylphenyl)-N-(4-naphtho[2,1-b][1]benzothiol-5-ylphenyl)-4-phenylaniline
CID 170038269

Frequently Asked Questions

What is the IUPAC name of N-(4-naphthalen-1-ylphenyl)-N-(4-naphtho[2,1-b][1]benzothiol-5-ylphenyl)naphtho[2,1-b][1]benzothiol-5-amine?
The IUPAC name of N-(4-naphthalen-1-ylphenyl)-N-(4-naphtho[2,1-b][1]benzothiol-5-ylphenyl)naphtho[2,1-b][1]benzothiol-5-amine (CID 118616866) is N-(4-naphthalen-1-ylphenyl)-N-(4-naphtho[2,1-b][1]benzothiol-5-ylphenyl)naphtho[2,1-b][1]benzothiol-5-amine.
What is the SMILES notation for N-(4-naphthalen-1-ylphenyl)-N-(4-naphtho[2,1-b][1]benzothiol-5-ylphenyl)naphtho[2,1-b][1]benzothiol-5-amine?
The canonical SMILES for N-(4-naphthalen-1-ylphenyl)-N-(4-naphtho[2,1-b][1]benzothiol-5-ylphenyl)naphtho[2,1-b][1]benzothiol-5-amine is c1ccc2c(-c3ccc(N(c4ccc(-c5cc6sc7ccccc7c6c6ccccc56)cc4)c4cc5sc6ccccc6c5c5ccccc45)cc3)cccc2c1.
What is the InChIKey of N-(4-naphthalen-1-ylphenyl)-N-(4-naphtho[2,1-b][1]benzothiol-5-ylphenyl)naphtho[2,1-b][1]benzothiol-5-amine?
The InChIKey is YLUCUQSDLDNNBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C54H33NS2/c1-2-14-39-34(12-1)13-11-21-40(39)35-24-28-37(29-25-35)55(48-33-52-54(44-18-6-4-16-42(44)48)46-20-8-10-23-50(46)57-52)38-30-26-36(27-31-38)47-32-51-53(43-17-5-3-15-41(43)47)45-19-7-9-22-49(45)56-51/h1-33H.
What are the key properties of N-(4-naphthalen-1-ylphenyl)-N-(4-naphtho[2,1-b][1]benzothiol-5-ylphenyl)naphtho[2,1-b][1]benzothiol-5-amine?
N-(4-naphthalen-1-ylphenyl)-N-(4-naphtho[2,1-b][1]benzothiol-5-ylphenyl)naphtho[2,1-b][1]benzothiol-5-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-naphthalen-1-ylphenyl)-N-(4-naphtho[2,1-b][1]benzothiol-5-ylphenyl)naphtho[2,1-b][1]benzothiol-5-amine is sourced from PubChem (CID 118616866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).