N-(3,4-diphenylphenyl)-N-naphtho[2,1-b][1]benzothiol-9-yldibenzofuran-2-amine

C46H29NOS — CID 170041268

IUPACN-(3,4-diphenylphenyl)-N-naphtho[2,1-b][1]benzothiol-9-yldibenzofuran-2-amine
SMILESc1ccc(-c2ccc(N(c3ccc4c(c3)sc3ccc5ccccc5c34)c3ccc4oc5ccccc5c4c3)cc2-c2ccccc2)cc1
InChIInChI=1S/C46H29NOS/c1-3-11-30(12-4-1)36-23-20-33(27-40(36)31-13-5-2-6-14-31)47(34-22-25-43-41(28-34)38-17-9-10-18-42(38)48-43)35-21-24-39-45(29-35)49-44-26-19-32-15-7-8-16-37(32)46(39)44/h1-29H
InChIKeyGJRHEBGOWLROHI-UHFFFAOYSA-N
MW643.81 g/mol
LogP13.91
Rot. Bonds5

About N-(3,4-diphenylphenyl)-N-naphtho[2,1-b][1]benzothiol-9-yldibenzofuran-2-amine

N-(3,4-diphenylphenyl)-N-naphtho[2,1-b][1]benzothiol-9-yldibenzofuran-2-amine (PubChem CID 170041268) 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-9-yldibenzofuran-2-amine.

Molecular Properties

Compound NameN-(3,4-diphenylphenyl)-N-naphtho[2,1-b][1]benzothiol-9-yldibenzofuran-2-amine
PubChem CID170041268
Molecular FormulaC46H29NOS
Molecular Weight643.81 g/mol
Exact Mass643.20
IUPAC NameN-(3,4-diphenylphenyl)-N-naphtho[2,1-b][1]benzothiol-9-yldibenzofuran-2-amine
SMILESc1ccc(-c2ccc(N(c3ccc4c(c3)sc3ccc5ccccc5c34)c3ccc4oc5ccccc5c4c3)cc2-c2ccccc2)cc1
InChIInChI=1S/C46H29NOS/c1-3-11-30(12-4-1)36-23-20-33(27-40(36)31-13-5-2-6-14-31)47(34-22-25-43-41(28-34)38-17-9-10-18-42(38)48-43)35-21-24-39-45(29-35)49-44-26-19-32-15-7-8-16-37(32)46(39)44/h1-29H
InChIKeyGJRHEBGOWLROHI-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-(3,4-diphenylphenyl)-N-phenanthren-3-yldibenzofuran-2-amine
CID 177081030
N-(3,4-diphenylphenyl)-N-naphtho[2,1-b][1]benzothiol-4-yldibenzofuran-2-amine
CID 170040658
N-dibenzofuran-2-yl-N-naphtho[2,1-b][1]benzothiol-2-yldibenzofuran-2-amine
CID 170039344
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-3-yl-N-naphtho[2,1-b][1]benzothiol-3-yldibenzofuran-2-amine
CID 170040034
N-dibenzofuran-2-yl-N-naphtho[2,1-b][1]benzothiol-10-yl-7-phenylnaphtho[1,2-b][1]benzofuran-10-amine
CID 168804100
N-chrysen-1-yl-N-(3,4-diphenylphenyl)dibenzofuran-2-amine
CID 170138112
N-dibenzofuran-2-yl-N-naphtho[2,1-b][1]benzothiol-9-yl-9-phenylcarbazol-2-amine
CID 170042535
N-(9-phenanthren-2-yldibenzothiophen-2-yl)-N-(4-phenylphenyl)dibenzofuran-2-amine
CID 172508758
N-(3,4-diphenylphenyl)-N-(4-phenylphenyl)naphtho[2,1-b][1]benzothiol-3-amine
CID 170037433
N-(4-chrysen-6-ylphenyl)-N-dibenzothiophen-3-yldibenzofuran-2-amine
CID 170136902
N-(4-naphtho[2,1-b][1]benzofuran-2-ylphenyl)-3,4-diphenyl-N-(4-phenylphenyl)aniline
CID 170030346

Frequently Asked Questions

What is the IUPAC name of N-(3,4-diphenylphenyl)-N-naphtho[2,1-b][1]benzothiol-9-yldibenzofuran-2-amine?
The IUPAC name of N-(3,4-diphenylphenyl)-N-naphtho[2,1-b][1]benzothiol-9-yldibenzofuran-2-amine (CID 170041268) is N-(3,4-diphenylphenyl)-N-naphtho[2,1-b][1]benzothiol-9-yldibenzofuran-2-amine.
What is the SMILES notation for N-(3,4-diphenylphenyl)-N-naphtho[2,1-b][1]benzothiol-9-yldibenzofuran-2-amine?
The canonical SMILES for N-(3,4-diphenylphenyl)-N-naphtho[2,1-b][1]benzothiol-9-yldibenzofuran-2-amine is c1ccc(-c2ccc(N(c3ccc4c(c3)sc3ccc5ccccc5c34)c3ccc4oc5ccccc5c4c3)cc2-c2ccccc2)cc1.
What is the InChIKey of N-(3,4-diphenylphenyl)-N-naphtho[2,1-b][1]benzothiol-9-yldibenzofuran-2-amine?
The InChIKey is GJRHEBGOWLROHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H29NOS/c1-3-11-30(12-4-1)36-23-20-33(27-40(36)31-13-5-2-6-14-31)47(34-22-25-43-41(28-34)38-17-9-10-18-42(38)48-43)35-21-24-39-45(29-35)49-44-26-19-32-15-7-8-16-37(32)46(39)44/h1-29H.
What are the key properties of N-(3,4-diphenylphenyl)-N-naphtho[2,1-b][1]benzothiol-9-yldibenzofuran-2-amine?
N-(3,4-diphenylphenyl)-N-naphtho[2,1-b][1]benzothiol-9-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-9-yldibenzofuran-2-amine is sourced from PubChem (CID 170041268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).