N-(3,4-diphenylphenyl)-N-naphtho[2,1-b][1]benzothiol-4-yldibenzofuran-2-amine

C46H29NOS — CID 170040658

IUPACN-(3,4-diphenylphenyl)-N-naphtho[2,1-b][1]benzothiol-4-yldibenzofuran-2-amine
SMILESc1ccc(-c2ccc(N(c3ccc4oc5ccccc5c4c3)c3cccc4c3ccc3sc5ccccc5c34)cc2-c2ccccc2)cc1
InChIInChI=1S/C46H29NOS/c1-3-12-30(13-4-1)34-24-22-32(28-39(34)31-14-5-2-6-15-31)47(33-23-26-43-40(29-33)36-16-7-9-20-42(36)48-43)41-19-11-18-37-35(41)25-27-45-46(37)38-17-8-10-21-44(38)49-45/h1-29H
InChIKeyKMUHCKCAKBIKIX-UHFFFAOYSA-N
MW643.81 g/mol
LogP13.91
Rot. Bonds5

About N-(3,4-diphenylphenyl)-N-naphtho[2,1-b][1]benzothiol-4-yldibenzofuran-2-amine

N-(3,4-diphenylphenyl)-N-naphtho[2,1-b][1]benzothiol-4-yldibenzofuran-2-amine (PubChem CID 170040658) has the molecular formula C46H29NOS and a molecular weight of 643.81 g/mol. Its IUPAC name is N-(3,4-diphenylphenyl)-N-naphtho[2,1-b][1]benzothiol-4-yldibenzofuran-2-amine.

Molecular Properties

Compound NameN-(3,4-diphenylphenyl)-N-naphtho[2,1-b][1]benzothiol-4-yldibenzofuran-2-amine
PubChem CID170040658
Molecular FormulaC46H29NOS
Molecular Weight643.81 g/mol
Exact Mass643.20
IUPAC NameN-(3,4-diphenylphenyl)-N-naphtho[2,1-b][1]benzothiol-4-yldibenzofuran-2-amine
SMILESc1ccc(-c2ccc(N(c3ccc4oc5ccccc5c4c3)c3cccc4c3ccc3sc5ccccc5c34)cc2-c2ccccc2)cc1
InChIInChI=1S/C46H29NOS/c1-3-12-30(13-4-1)34-24-22-32(28-39(34)31-14-5-2-6-15-31)47(33-23-26-43-40(29-33)36-16-7-9-20-42(36)48-43)41-19-11-18-37-35(41)25-27-45-46(37)38-17-8-10-21-44(38)49-45/h1-29H
InChIKeyKMUHCKCAKBIKIX-UHFFFAOYSA-N
XLogP13.91
TPSA16.38 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500643.81
LogP ≤ 513.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

N-dibenzofuran-2-yl-N-(3,4-diphenylphenyl)naphtho[2,1-b][1]benzofuran-4-amine
CID 170032999
N-(3,4-diphenylphenyl)-N-naphtho[2,1-b][1]benzothiol-9-yldibenzofuran-2-amine
CID 170041268
N-(4-dibenzothiophen-1-ylphenyl)-N-[2-[2-(2-phenylphenyl)phenyl]phenyl]dibenzofuran-2-amine
CID 172503042
N-dibenzofuran-2-yl-N-naphtho[2,1-b][1]benzothiol-4-yl-9-phenylcarbazol-3-amine
CID 170042216
N-chrysen-1-yl-N-(3,4-diphenylphenyl)dibenzofuran-2-amine
CID 170138112
6-N,18-N-di(dibenzofuran-2-yl)-6-N,18-N-bis(4-phenylphenyl)-9,21-dithiahexacyclo[11.11.0.02,10.03,8.014,22.015,20]tetracosa-1(13),2(10),3(8),4,6,11,14(22),15(20),16,18,23-undecaene-6,18-diamine
CID 162475623
N-dibenzothiophen-2-yl-N-[5-(3,5-dichlorophenyl)naphthalen-1-yl]dibenzofuran-2-amine
CID 146588852
N-dibenzofuran-2-yl-N-(3,4-diphenylphenyl)-2-phenyl-[1]benzothiolo[2,3-g][1,3]benzothiazol-7-amine
CID 171412044
N-dibenzofuran-2-yl-N-naphtho[2,1-b][1]benzothiol-2-yldibenzofuran-2-amine
CID 170039344
N-[4-(3-dibenzofuran-2-yltriphenylen-2-yl)phenyl]-N-dibenzothiophen-1-yldibenzothiophen-3-amine
CID 177294765
N-dibenzothiophen-1-yl-N-(6-phenyldibenzothiophen-4-yl)dibenzofuran-2-amine
CID 167396270
N-dibenzofuran-3-yl-N-naphtho[2,1-b][1]benzothiol-4-yl-9-phenylcarbazol-3-amine
CID 170042143

Frequently Asked Questions

What is the IUPAC name of N-(3,4-diphenylphenyl)-N-naphtho[2,1-b][1]benzothiol-4-yldibenzofuran-2-amine?
The IUPAC name of N-(3,4-diphenylphenyl)-N-naphtho[2,1-b][1]benzothiol-4-yldibenzofuran-2-amine (CID 170040658) is N-(3,4-diphenylphenyl)-N-naphtho[2,1-b][1]benzothiol-4-yldibenzofuran-2-amine.
What is the SMILES notation for N-(3,4-diphenylphenyl)-N-naphtho[2,1-b][1]benzothiol-4-yldibenzofuran-2-amine?
The canonical SMILES for N-(3,4-diphenylphenyl)-N-naphtho[2,1-b][1]benzothiol-4-yldibenzofuran-2-amine is c1ccc(-c2ccc(N(c3ccc4oc5ccccc5c4c3)c3cccc4c3ccc3sc5ccccc5c34)cc2-c2ccccc2)cc1.
What is the InChIKey of N-(3,4-diphenylphenyl)-N-naphtho[2,1-b][1]benzothiol-4-yldibenzofuran-2-amine?
The InChIKey is KMUHCKCAKBIKIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H29NOS/c1-3-12-30(13-4-1)34-24-22-32(28-39(34)31-14-5-2-6-15-31)47(33-23-26-43-40(29-33)36-16-7-9-20-42(36)48-43)41-19-11-18-37-35(41)25-27-45-46(37)38-17-8-10-21-44(38)49-45/h1-29H.
What are the key properties of N-(3,4-diphenylphenyl)-N-naphtho[2,1-b][1]benzothiol-4-yldibenzofuran-2-amine?
N-(3,4-diphenylphenyl)-N-naphtho[2,1-b][1]benzothiol-4-yldibenzofuran-2-amine has a molecular weight of 643.81 g/mol, XLogP of 13.91, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3,4-diphenylphenyl)-N-naphtho[2,1-b][1]benzothiol-4-yldibenzofuran-2-amine is sourced from PubChem (CID 170040658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).