N-(4-naphtho[2,1-b][1]benzothiol-4-ylphenyl)-N,2-bis(4-phenylphenyl)aniline

C52H35NS — CID 170038276

IUPACN-(4-naphtho[2,1-b][1]benzothiol-4-ylphenyl)-N,2-bis(4-phenylphenyl)aniline
SMILESc1ccc(-c2ccc(-c3ccccc3N(c3ccc(-c4ccccc4)cc3)c3ccc(-c4cccc5c4ccc4sc6ccccc6c45)cc3)cc2)cc1
InChIInChI=1S/C52H35NS/c1-3-12-36(13-4-1)38-22-24-41(25-23-38)45-16-7-9-20-49(45)53(42-30-26-39(27-31-42)37-14-5-2-6-15-37)43-32-28-40(29-33-43)44-18-11-19-47-46(44)34-35-51-52(47)48-17-8-10-21-50(48)54-51/h1-35H
InChIKeyXGRDLXACFVTSGZ-UHFFFAOYSA-N
MW705.93 g/mol
LogP15.35
Rot. Bonds7

About N-(4-naphtho[2,1-b][1]benzothiol-4-ylphenyl)-N,2-bis(4-phenylphenyl)aniline

N-(4-naphtho[2,1-b][1]benzothiol-4-ylphenyl)-N,2-bis(4-phenylphenyl)aniline (PubChem CID 170038276) has the molecular formula C52H35NS and a molecular weight of 705.93 g/mol. Its IUPAC name is N-(4-naphtho[2,1-b][1]benzothiol-4-ylphenyl)-N,2-bis(4-phenylphenyl)aniline.

Molecular Properties

Compound NameN-(4-naphtho[2,1-b][1]benzothiol-4-ylphenyl)-N,2-bis(4-phenylphenyl)aniline
PubChem CID170038276
Molecular FormulaC52H35NS
Molecular Weight705.93 g/mol
Exact Mass705.25
IUPAC NameN-(4-naphtho[2,1-b][1]benzothiol-4-ylphenyl)-N,2-bis(4-phenylphenyl)aniline
SMILESc1ccc(-c2ccc(-c3ccccc3N(c3ccc(-c4ccccc4)cc3)c3ccc(-c4cccc5c4ccc4sc6ccccc6c45)cc3)cc2)cc1
InChIInChI=1S/C52H35NS/c1-3-12-36(13-4-1)38-22-24-41(25-23-38)45-16-7-9-20-49(45)53(42-30-26-39(27-31-42)37-14-5-2-6-15-37)43-32-28-40(29-33-43)44-18-11-19-47-46(44)34-35-51-52(47)48-17-8-10-21-50(48)54-51/h1-35H
InChIKeyXGRDLXACFVTSGZ-UHFFFAOYSA-N
XLogP15.35
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500705.93
LogP ≤ 515.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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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-naphtho[2,1-b][1]benzothiol-3-ylphenyl)-N,2-bis(4-phenylphenyl)aniline
CID 170037663
2-[2-(N-(4-dibenzothiophen-1-ylphenyl)anilino)phenyl]-N,N-diphenylaniline
CID 167087126
N-(4-naphthalen-2-ylphenyl)-N-(4-naphtho[2,1-b][1]benzothiol-2-ylphenyl)-2-phenylaniline
CID 170037218
N-(2-phenylphenyl)-N-(4-phenylphenyl)-20-oxa-9-thiapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3,5,7,11,14(19),15,17-nonaen-18-amine
CID 165017438
N-[4-(5-phenylnaphthalen-2-yl)phenyl]-N-[2-(4-phenylphenyl)phenyl]dibenzothiophen-1-amine
CID 154605549
N-(4-naphthalen-1-ylphenyl)-N-[4-(5-phenylnaphthalen-1-yl)phenyl]dibenzothiophen-1-amine
CID 139363107
N-(4-benzo[c]phenanthren-2-ylphenyl)-N-(4-dibenzothiophen-1-ylphenyl)-2-phenylaniline
CID 167182916
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-3-yl-N-(4-dibenzothiophen-1-ylphenyl)-N-(4-naphthalen-1-ylphenyl)aniline
CID 163594964
N-(4-naphtho[2,1-b][1]benzothiol-2-ylphenyl)-N-(4-phenylphenyl)dibenzothiophen-1-amine
CID 170039057
N-(2-dibenzothiophen-2-ylphenyl)-N-(4-naphthalen-1-ylphenyl)-2-(4-phenylphenyl)aniline
CID 167326162

Frequently Asked Questions

What is the IUPAC name of N-(4-naphtho[2,1-b][1]benzothiol-4-ylphenyl)-N,2-bis(4-phenylphenyl)aniline?
The IUPAC name of N-(4-naphtho[2,1-b][1]benzothiol-4-ylphenyl)-N,2-bis(4-phenylphenyl)aniline (CID 170038276) is N-(4-naphtho[2,1-b][1]benzothiol-4-ylphenyl)-N,2-bis(4-phenylphenyl)aniline.
What is the SMILES notation for N-(4-naphtho[2,1-b][1]benzothiol-4-ylphenyl)-N,2-bis(4-phenylphenyl)aniline?
The canonical SMILES for N-(4-naphtho[2,1-b][1]benzothiol-4-ylphenyl)-N,2-bis(4-phenylphenyl)aniline is c1ccc(-c2ccc(-c3ccccc3N(c3ccc(-c4ccccc4)cc3)c3ccc(-c4cccc5c4ccc4sc6ccccc6c45)cc3)cc2)cc1.
What is the InChIKey of N-(4-naphtho[2,1-b][1]benzothiol-4-ylphenyl)-N,2-bis(4-phenylphenyl)aniline?
The InChIKey is XGRDLXACFVTSGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C52H35NS/c1-3-12-36(13-4-1)38-22-24-41(25-23-38)45-16-7-9-20-49(45)53(42-30-26-39(27-31-42)37-14-5-2-6-15-37)43-32-28-40(29-33-43)44-18-11-19-47-46(44)34-35-51-52(47)48-17-8-10-21-50(48)54-51/h1-35H.
What are the key properties of N-(4-naphtho[2,1-b][1]benzothiol-4-ylphenyl)-N,2-bis(4-phenylphenyl)aniline?
N-(4-naphtho[2,1-b][1]benzothiol-4-ylphenyl)-N,2-bis(4-phenylphenyl)aniline has a molecular weight of 705.93 g/mol, XLogP of 15.35, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-naphtho[2,1-b][1]benzothiol-4-ylphenyl)-N,2-bis(4-phenylphenyl)aniline is sourced from PubChem (CID 170038276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).