4-[7-(3-dibenzofuran-3-ylphenyl)dibenzothiophen-2-yl]-N,N-diphenylaniline

C48H31NOS — CID 90076355

IUPAC4-[7-(3-dibenzofuran-3-ylphenyl)dibenzothiophen-2-yl]-N,N-diphenylaniline
SMILESc1ccc(N(c2ccccc2)c2ccc(-c3ccc4sc5cc(-c6cccc(-c7ccc8c(c7)oc7ccccc78)c6)ccc5c4c3)cc2)cc1
InChIInChI=1S/C48H31NOS/c1-3-12-38(13-4-1)49(39-14-5-2-6-15-39)40-23-18-32(19-24-40)35-22-27-47-44(29-35)43-26-21-37(31-48(43)51-47)34-11-9-10-33(28-34)36-20-25-42-41-16-7-8-17-45(41)50-46(42)30-36/h1-31H
InChIKeyYBFJZIJRQQTCNI-UHFFFAOYSA-N
MW669.85 g/mol
LogP14.42
Rot. Bonds6

About 4-[7-(3-dibenzofuran-3-ylphenyl)dibenzothiophen-2-yl]-N,N-diphenylaniline

4-[7-(3-dibenzofuran-3-ylphenyl)dibenzothiophen-2-yl]-N,N-diphenylaniline (PubChem CID 90076355) has the molecular formula C48H31NOS and a molecular weight of 669.85 g/mol. Its IUPAC name is 4-[7-(3-dibenzofuran-3-ylphenyl)dibenzothiophen-2-yl]-N,N-diphenylaniline.

Molecular Properties

Compound Name4-[7-(3-dibenzofuran-3-ylphenyl)dibenzothiophen-2-yl]-N,N-diphenylaniline
PubChem CID90076355
Molecular FormulaC48H31NOS
Molecular Weight669.85 g/mol
Exact Mass669.21
IUPAC Name4-[7-(3-dibenzofuran-3-ylphenyl)dibenzothiophen-2-yl]-N,N-diphenylaniline
SMILESc1ccc(N(c2ccccc2)c2ccc(-c3ccc4sc5cc(-c6cccc(-c7ccc8c(c7)oc7ccccc78)c6)ccc5c4c3)cc2)cc1
InChIInChI=1S/C48H31NOS/c1-3-12-38(13-4-1)49(39-14-5-2-6-15-39)40-23-18-32(19-24-40)35-22-27-47-44(29-35)43-26-21-37(31-48(43)51-47)34-11-9-10-33(28-34)36-20-25-42-41-16-7-8-17-45(41)50-46(42)30-36/h1-31H
InChIKeyYBFJZIJRQQTCNI-UHFFFAOYSA-N
XLogP14.42
TPSA16.38 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500669.85
LogP ≤ 514.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

4-[4-(N-[4-(8-dibenzofuran-3-yldibenzothiophen-2-yl)phenyl]anilino)phenyl]-N,N-diphenylaniline
CID 90076231
N-(4-dibenzothiophen-2-ylphenyl)-N-(4-phenylphenyl)dibenzofuran-3-amine
CID 129085217
2-N-dibenzofuran-3-yl-7-N,7-N-diphenyl-2-N-(4-phenylphenyl)dibenzothiophene-2,7-diamine
CID 146574016
7-N-dibenzofuran-2-yl-2-N,2-N-diphenyl-7-N-(3-phenylphenyl)dibenzothiophene-2,7-diamine;7-N-dibenzofuran-2-yl-2-N,2-N-diphenyl-7-N-(4-phenylphenyl)dibenzothiophene-2,7-diamine;7-N-dibenzothiophen-3-yl-2-N,2-N,7-N-triphenyldibenzothiophene-2,7-diamine
CID 161416288
N-[4-[4-(N-dibenzothiophen-2-ylanilino)phenyl]phenyl]-N-phenyldibenzothiophen-3-amine;N-(4-phenylphenyl)-N-[4-[4-(4-phenyl-N-(4-phenylphenyl)anilino)phenyl]phenyl]dibenzofuran-3-amine
CID 161374051
7-N-dibenzofuran-2-yl-2-N,2-N-diphenyl-7-N-(3-phenylphenyl)dibenzothiophene-2,7-diamine
CID 139422551
8-(6-dibenzofuran-3-yldibenzofuran-2-yl)-N-phenyl-N-(3-phenylphenyl)dibenzothiophen-3-amine
CID 174244859
N-dibenzothiophen-2-yl-N-(4-phenylphenyl)dibenzofuran-3-amine
CID 129119904
N-[4-(2-dibenzofuran-3-yldibenzothiophen-3-yl)phenyl]-N,4-diphenylaniline
CID 138707755
N-[4-(3-dibenzofuran-3-ylphenyl)phenyl]-4-phenyl-N-(4-phenylphenyl)aniline
CID 118186800
N-(4-dibenzothiophen-2-ylphenyl)-N-(3,5-diphenylphenyl)dibenzofuran-3-amine;N-(4-dibenzothiophen-2-ylphenyl)-N-naphthalen-1-yldibenzofuran-3-amine;N-(4-dibenzothiophen-2-ylphenyl)-N-phenyldibenzothiophen-3-amine
CID 159845485
4-dibenzofuran-2-yl-N,N-bis(4-dibenzothiophen-2-ylphenyl)aniline;4-dibenzothiophen-2-yl-N,N-bis(4-dibenzothiophen-2-ylphenyl)aniline
CID 157275659

Frequently Asked Questions

What is the IUPAC name of 4-[7-(3-dibenzofuran-3-ylphenyl)dibenzothiophen-2-yl]-N,N-diphenylaniline?
The IUPAC name of 4-[7-(3-dibenzofuran-3-ylphenyl)dibenzothiophen-2-yl]-N,N-diphenylaniline (CID 90076355) is 4-[7-(3-dibenzofuran-3-ylphenyl)dibenzothiophen-2-yl]-N,N-diphenylaniline.
What is the SMILES notation for 4-[7-(3-dibenzofuran-3-ylphenyl)dibenzothiophen-2-yl]-N,N-diphenylaniline?
The canonical SMILES for 4-[7-(3-dibenzofuran-3-ylphenyl)dibenzothiophen-2-yl]-N,N-diphenylaniline is c1ccc(N(c2ccccc2)c2ccc(-c3ccc4sc5cc(-c6cccc(-c7ccc8c(c7)oc7ccccc78)c6)ccc5c4c3)cc2)cc1.
What is the InChIKey of 4-[7-(3-dibenzofuran-3-ylphenyl)dibenzothiophen-2-yl]-N,N-diphenylaniline?
The InChIKey is YBFJZIJRQQTCNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H31NOS/c1-3-12-38(13-4-1)49(39-14-5-2-6-15-39)40-23-18-32(19-24-40)35-22-27-47-44(29-35)43-26-21-37(31-48(43)51-47)34-11-9-10-33(28-34)36-20-25-42-41-16-7-8-17-45(41)50-46(42)30-36/h1-31H.
What are the key properties of 4-[7-(3-dibenzofuran-3-ylphenyl)dibenzothiophen-2-yl]-N,N-diphenylaniline?
4-[7-(3-dibenzofuran-3-ylphenyl)dibenzothiophen-2-yl]-N,N-diphenylaniline has a molecular weight of 669.85 g/mol, XLogP of 14.42, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[7-(3-dibenzofuran-3-ylphenyl)dibenzothiophen-2-yl]-N,N-diphenylaniline is sourced from PubChem (CID 90076355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).