N-[4-([1]benzothiolo[2,3-b]pyridin-2-yl)phenyl]-N-(4-naphthalen-1-ylphenyl)-4-phenylaniline

C45H30N2S — CID 166861208

IUPACN-[4-([1]benzothiolo[2,3-b]pyridin-2-yl)phenyl]-N-(4-naphthalen-1-ylphenyl)-4-phenylaniline
SMILESc1ccc(-c2ccc(N(c3ccc(-c4ccc5c(n4)sc4ccccc45)cc3)c3ccc(-c4cccc5ccccc45)cc3)cc2)cc1
InChIInChI=1S/C45H30N2S/c1-2-9-31(10-3-1)32-17-23-36(24-18-32)47(37-25-19-34(20-26-37)40-15-8-12-33-11-4-5-13-39(33)40)38-27-21-35(22-28-38)43-30-29-42-41-14-6-7-16-44(41)48-45(42)46-43/h1-30H
InChIKeyBGRVIHYWMUQXIG-UHFFFAOYSA-N
MW630.82 g/mol
LogP13.07
Rot. Bonds6

About N-[4-([1]benzothiolo[2,3-b]pyridin-2-yl)phenyl]-N-(4-naphthalen-1-ylphenyl)-4-phenylaniline

N-[4-([1]benzothiolo[2,3-b]pyridin-2-yl)phenyl]-N-(4-naphthalen-1-ylphenyl)-4-phenylaniline (PubChem CID 166861208) has the molecular formula C45H30N2S and a molecular weight of 630.82 g/mol. Its IUPAC name is N-[4-([1]benzothiolo[2,3-b]pyridin-2-yl)phenyl]-N-(4-naphthalen-1-ylphenyl)-4-phenylaniline.

Molecular Properties

Compound NameN-[4-([1]benzothiolo[2,3-b]pyridin-2-yl)phenyl]-N-(4-naphthalen-1-ylphenyl)-4-phenylaniline
PubChem CID166861208
Molecular FormulaC45H30N2S
Molecular Weight630.82 g/mol
Exact Mass630.21
IUPAC NameN-[4-([1]benzothiolo[2,3-b]pyridin-2-yl)phenyl]-N-(4-naphthalen-1-ylphenyl)-4-phenylaniline
SMILESc1ccc(-c2ccc(N(c3ccc(-c4ccc5c(n4)sc4ccccc45)cc3)c3ccc(-c4cccc5ccccc45)cc3)cc2)cc1
InChIInChI=1S/C45H30N2S/c1-2-9-31(10-3-1)32-17-23-36(24-18-32)47(37-25-19-34(20-26-37)40-15-8-12-33-11-4-5-13-39(33)40)38-27-21-35(22-28-38)43-30-29-42-41-14-6-7-16-44(41)48-45(42)46-43/h1-30H
InChIKeyBGRVIHYWMUQXIG-UHFFFAOYSA-N
XLogP13.07
TPSA16.13 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500630.82
LogP ≤ 513.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

N-(4-naphthalen-1-ylphenyl)-N-(4-phenylphenyl)-[1]benzothiolo[2,3-b]pyridin-7-amine
CID 168737775
N-(4-naphthalen-1-ylphenyl)-N-[4-(6-phenylnaphthalen-1-yl)phenyl]dibenzothiophen-3-amine
CID 139355163
4-([1]benzothiolo[2,3-b]pyridin-2-yl)-N,N-bis(4-isoquinolin-3-ylphenyl)aniline
CID 168765745
N-(4-naphthalen-1-ylphenyl)-4-phenyl-N-[4-(2-phenyldibenzothiophen-3-yl)phenyl]aniline
CID 135277607
N-phenyl-N-[4-[6-(N-(4-phenylphenyl)anilino)naphthalen-1-yl]phenyl]dibenzothiophen-3-amine
CID 166917554
4-[4-[4-(4-naphthalen-1-yl-N-(4-naphthalen-1-ylphenyl)anilino)phenyl]phenyl]-N,N-diphenylaniline;N-[4-[4-[4-(4-naphthalen-1-yl-N-(4-naphthalen-1-ylphenyl)anilino)phenyl]phenyl]phenyl]-4-phenyl-N-(4-phenylphenyl)aniline;4-phenyl-N-(4-phenylphenyl)-N-[4-[4-[4-[4-(4-phenylphenyl)-N-[4-(4-phenylphenyl)phenyl]anilino]phenyl]phenyl]phenyl]aniline
CID 159367730
N-(4-naphthalen-1-ylphenyl)-N-(4-phenylphenyl)-[1]benzothiolo[3,2-c]pyridin-4-amine
CID 166861954
N-[4-(6-dibenzothiophen-4-yl-2-pyridinyl)phenyl]-4-phenyl-N-(4-phenylphenyl)aniline
CID 121261358
N-(4-benzo[g]phenanthren-4-ylphenyl)-N-(4-dibenzothiophen-1-ylphenyl)-4-phenylaniline
CID 167184371
N-(3-naphthalen-1-ylphenyl)-N-phenyldibenzothiophen-3-amine
CID 167324291
3-(8-deuteriodibenzothiophen-2-yl)-N-(4-naphthalen-1-ylphenyl)-N-[4-(4-phenylphenyl)phenyl]aniline
CID 168766928
N-(4-naphthalen-1-ylphenyl)-4-naphtho[2,1-b][1]benzothiol-2-yl-N-phenylaniline
CID 170036987

Frequently Asked Questions

What is the IUPAC name of N-[4-([1]benzothiolo[2,3-b]pyridin-2-yl)phenyl]-N-(4-naphthalen-1-ylphenyl)-4-phenylaniline?
The IUPAC name of N-[4-([1]benzothiolo[2,3-b]pyridin-2-yl)phenyl]-N-(4-naphthalen-1-ylphenyl)-4-phenylaniline (CID 166861208) is N-[4-([1]benzothiolo[2,3-b]pyridin-2-yl)phenyl]-N-(4-naphthalen-1-ylphenyl)-4-phenylaniline.
What is the SMILES notation for N-[4-([1]benzothiolo[2,3-b]pyridin-2-yl)phenyl]-N-(4-naphthalen-1-ylphenyl)-4-phenylaniline?
The canonical SMILES for N-[4-([1]benzothiolo[2,3-b]pyridin-2-yl)phenyl]-N-(4-naphthalen-1-ylphenyl)-4-phenylaniline is c1ccc(-c2ccc(N(c3ccc(-c4ccc5c(n4)sc4ccccc45)cc3)c3ccc(-c4cccc5ccccc45)cc3)cc2)cc1.
What is the InChIKey of N-[4-([1]benzothiolo[2,3-b]pyridin-2-yl)phenyl]-N-(4-naphthalen-1-ylphenyl)-4-phenylaniline?
The InChIKey is BGRVIHYWMUQXIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H30N2S/c1-2-9-31(10-3-1)32-17-23-36(24-18-32)47(37-25-19-34(20-26-37)40-15-8-12-33-11-4-5-13-39(33)40)38-27-21-35(22-28-38)43-30-29-42-41-14-6-7-16-44(41)48-45(42)46-43/h1-30H.
What are the key properties of N-[4-([1]benzothiolo[2,3-b]pyridin-2-yl)phenyl]-N-(4-naphthalen-1-ylphenyl)-4-phenylaniline?
N-[4-([1]benzothiolo[2,3-b]pyridin-2-yl)phenyl]-N-(4-naphthalen-1-ylphenyl)-4-phenylaniline has a molecular weight of 630.82 g/mol, XLogP of 13.07, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-([1]benzothiolo[2,3-b]pyridin-2-yl)phenyl]-N-(4-naphthalen-1-ylphenyl)-4-phenylaniline is sourced from PubChem (CID 166861208), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).