3-N-dibenzofuran-2-yl-3-N-[3-(N-dibenzothiophen-2-ylanilino)phenyl]-1-N,1-N-diphenylbenzene-1,3-diamine

C54H37N3OS — CID 134198268

IUPAC3-N-dibenzofuran-2-yl-3-N-[3-(N-dibenzothiophen-2-ylanilino)phenyl]-1-N,1-N-diphenylbenzene-1,3-diamine
SMILESc1ccc(N(c2ccccc2)c2cccc(N(c3cccc(N(c4ccccc4)c4ccc5sc6ccccc6c5c4)c3)c3ccc4oc5ccccc5c4c3)c2)cc1
InChIInChI=1S/C54H37N3OS/c1-4-16-38(17-5-1)55(39-18-6-2-7-19-39)41-22-14-24-43(34-41)57(45-30-32-52-49(36-45)47-26-10-12-28-51(47)58-52)44-25-15-23-42(35-44)56(40-20-8-3-9-21-40)46-31-33-54-50(37-46)48-27-11-13-29-53(48)59-54/h1-37H
InChIKeyDVNAGYLHNBYWIG-UHFFFAOYSA-N
MW775.98 g/mol
LogP16.36
Rot. Bonds9

About 3-N-dibenzofuran-2-yl-3-N-[3-(N-dibenzothiophen-2-ylanilino)phenyl]-1-N,1-N-diphenylbenzene-1,3-diamine

3-N-dibenzofuran-2-yl-3-N-[3-(N-dibenzothiophen-2-ylanilino)phenyl]-1-N,1-N-diphenylbenzene-1,3-diamine (PubChem CID 134198268) has the molecular formula C54H37N3OS and a molecular weight of 775.98 g/mol. Its IUPAC name is 3-N-dibenzofuran-2-yl-3-N-[3-(N-dibenzothiophen-2-ylanilino)phenyl]-1-N,1-N-diphenylbenzene-1,3-diamine.

Molecular Properties

Compound Name3-N-dibenzofuran-2-yl-3-N-[3-(N-dibenzothiophen-2-ylanilino)phenyl]-1-N,1-N-diphenylbenzene-1,3-diamine
PubChem CID134198268
Molecular FormulaC54H37N3OS
Molecular Weight775.98 g/mol
Exact Mass775.27
IUPAC Name3-N-dibenzofuran-2-yl-3-N-[3-(N-dibenzothiophen-2-ylanilino)phenyl]-1-N,1-N-diphenylbenzene-1,3-diamine
SMILESc1ccc(N(c2ccccc2)c2cccc(N(c3cccc(N(c4ccccc4)c4ccc5sc6ccccc6c5c4)c3)c3ccc4oc5ccccc5c4c3)c2)cc1
InChIInChI=1S/C54H37N3OS/c1-4-16-38(17-5-1)55(39-18-6-2-7-19-39)41-22-14-24-43(34-41)57(45-30-32-52-49(36-45)47-26-10-12-28-51(47)58-52)44-25-15-23-42(35-44)56(40-20-8-3-9-21-40)46-31-33-54-50(37-46)48-27-11-13-29-53(48)59-54/h1-37H
InChIKeyDVNAGYLHNBYWIG-UHFFFAOYSA-N
XLogP16.36
TPSA22.86 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms59
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500775.98
LogP ≤ 516.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

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
7-N-dibenzofuran-2-yl-2-N,2-N-diphenyl-7-N-(3-phenylphenyl)dibenzothiophene-2,7-diamine
CID 139422551
7-N-dibenzofuran-2-yl-19-N-dibenzothiophen-2-yl-7-N,19-N-diphenyl-10,22-dioxahexacyclo[11.11.0.03,11.04,9.015,23.016,21]tetracosa-1,3(11),4(9),5,7,12,14,16(21),17,19,23-undecaene-7,19-diamine
CID 146694397
1-N-dibenzofuran-2-yl-3-N-dibenzothiophen-2-yl-5-N-(4-dibenzothiophen-4-ylphenyl)-1-N,3-N,5-N-triphenylbenzene-1,3,5-triamine
CID 118605120
8-N,22-N-di(dibenzofuran-2-yl)-8-N,22-N-diphenyl-11,15,19-trithiaheptacyclo[14.11.0.02,14.04,12.05,10.018,26.020,25]heptacosa-1(16),2(14),3,5(10),6,8,12,17,20(25),21,23,26-dodecaene-8,22-diamine
CID 170235194
5-[7-[dibenzofuran-2-yl(dibenzothiophen-2-yl)amino]dibenzofuran-2-yl]-1-N,1-N,3-N,3-N-tetraphenylbenzene-1,3-diamine
CID 146588601
N-naphtho[2,3-b][1]benzothiol-2-yl-N-phenyldibenzofuran-2-amine
CID 164799718
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
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
2-N-dibenzofuran-3-yl-7-N,7-N-diphenyl-2-N-(4-phenylphenyl)dibenzothiophene-2,7-diamine
CID 146574016
N-dibenzothiophen-2-yl-N-(4-phenylphenyl)dibenzofuran-3-amine
CID 129119904
N,N-diphenyldibenzofuran-2-amine
CID 58038469

Frequently Asked Questions

What is the IUPAC name of 3-N-dibenzofuran-2-yl-3-N-[3-(N-dibenzothiophen-2-ylanilino)phenyl]-1-N,1-N-diphenylbenzene-1,3-diamine?
The IUPAC name of 3-N-dibenzofuran-2-yl-3-N-[3-(N-dibenzothiophen-2-ylanilino)phenyl]-1-N,1-N-diphenylbenzene-1,3-diamine (CID 134198268) is 3-N-dibenzofuran-2-yl-3-N-[3-(N-dibenzothiophen-2-ylanilino)phenyl]-1-N,1-N-diphenylbenzene-1,3-diamine.
What is the SMILES notation for 3-N-dibenzofuran-2-yl-3-N-[3-(N-dibenzothiophen-2-ylanilino)phenyl]-1-N,1-N-diphenylbenzene-1,3-diamine?
The canonical SMILES for 3-N-dibenzofuran-2-yl-3-N-[3-(N-dibenzothiophen-2-ylanilino)phenyl]-1-N,1-N-diphenylbenzene-1,3-diamine is c1ccc(N(c2ccccc2)c2cccc(N(c3cccc(N(c4ccccc4)c4ccc5sc6ccccc6c5c4)c3)c3ccc4oc5ccccc5c4c3)c2)cc1.
What is the InChIKey of 3-N-dibenzofuran-2-yl-3-N-[3-(N-dibenzothiophen-2-ylanilino)phenyl]-1-N,1-N-diphenylbenzene-1,3-diamine?
The InChIKey is DVNAGYLHNBYWIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C54H37N3OS/c1-4-16-38(17-5-1)55(39-18-6-2-7-19-39)41-22-14-24-43(34-41)57(45-30-32-52-49(36-45)47-26-10-12-28-51(47)58-52)44-25-15-23-42(35-44)56(40-20-8-3-9-21-40)46-31-33-54-50(37-46)48-27-11-13-29-53(48)59-54/h1-37H.
What are the key properties of 3-N-dibenzofuran-2-yl-3-N-[3-(N-dibenzothiophen-2-ylanilino)phenyl]-1-N,1-N-diphenylbenzene-1,3-diamine?
3-N-dibenzofuran-2-yl-3-N-[3-(N-dibenzothiophen-2-ylanilino)phenyl]-1-N,1-N-diphenylbenzene-1,3-diamine has a molecular weight of 775.98 g/mol, XLogP of 16.36, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-N-dibenzofuran-2-yl-3-N-[3-(N-dibenzothiophen-2-ylanilino)phenyl]-1-N,1-N-diphenylbenzene-1,3-diamine is sourced from PubChem (CID 134198268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).