4-(N-dibenzofuran-3-ylanilino)-3-(N-dibenzothiophen-3-ylanilino)phenol

C42H28N2O2S — CID 134475638

IUPAC4-(N-dibenzofuran-3-ylanilino)-3-(N-dibenzothiophen-3-ylanilino)phenol
SMILESOc1ccc(N(c2ccccc2)c2ccc3c(c2)oc2ccccc23)c(N(c2ccccc2)c2ccc3c(c2)sc2ccccc23)c1
InChIInChI=1S/C42H28N2O2S/c45-32-21-24-37(43(28-11-3-1-4-12-28)30-19-22-34-33-15-7-9-17-39(33)46-40(34)25-30)38(27-32)44(29-13-5-2-6-14-29)31-20-23-36-35-16-8-10-18-41(35)47-42(36)26-31/h1-27,45H
InChIKeyXHBDBFPEILAVCG-UHFFFAOYSA-N
MW624.77 g/mol
LogP12.60
Rot. Bonds6

About 4-(N-dibenzofuran-3-ylanilino)-3-(N-dibenzothiophen-3-ylanilino)phenol

4-(N-dibenzofuran-3-ylanilino)-3-(N-dibenzothiophen-3-ylanilino)phenol (PubChem CID 134475638) has the molecular formula C42H28N2O2S and a molecular weight of 624.77 g/mol. Its IUPAC name is 4-(N-dibenzofuran-3-ylanilino)-3-(N-dibenzothiophen-3-ylanilino)phenol.

Molecular Properties

Compound Name4-(N-dibenzofuran-3-ylanilino)-3-(N-dibenzothiophen-3-ylanilino)phenol
PubChem CID134475638
Molecular FormulaC42H28N2O2S
Molecular Weight624.77 g/mol
Exact Mass624.19
IUPAC Name4-(N-dibenzofuran-3-ylanilino)-3-(N-dibenzothiophen-3-ylanilino)phenol
SMILESOc1ccc(N(c2ccccc2)c2ccc3c(c2)oc2ccccc23)c(N(c2ccccc2)c2ccc3c(c2)sc2ccccc23)c1
InChIInChI=1S/C42H28N2O2S/c45-32-21-24-37(43(28-11-3-1-4-12-28)30-19-22-34-33-15-7-9-17-39(33)46-40(34)25-30)38(27-32)44(29-13-5-2-6-14-29)31-20-23-36-35-16-8-10-18-41(35)47-42(36)26-31/h1-27,45H
InChIKeyXHBDBFPEILAVCG-UHFFFAOYSA-N
XLogP12.60
TPSA39.85 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500624.77
LogP ≤ 512.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

7-N-dibenzofuran-3-yl-2-N-dibenzothiophen-3-yl-2-N,7-N-diphenylnaphthalene-2,7-diamine
CID 166917120
3-N-dibenzofuran-3-yl-1-N-dibenzothiophen-2-yl-1-N,3-N,8-N,8-N-tetraphenyldibenzothiophene-1,3,8-triamine;3-N-dibenzothiophen-2-yl-1-N-dibenzothiophen-3-yl-1-N,3-N,8-N,8-N-tetraphenyldibenzothiophene-1,3,8-triamine
CID 160969253
2-N-dibenzofuran-3-yl-10-N-dibenzothiophen-3-yl-2-N,10-N-diphenylphenanthrene-2,10-diamine
CID 170410775
7-N-dibenzothiophen-3-yl-3-N,3-N-diphenyl-7-N-(4-phenylphenyl)dibenzofuran-3,7-diamine
CID 146573933
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
1-N-dibenzothiophen-3-yl-1-N,8-N,8-N-triphenyldibenzofuran-1,8-diamine
CID 146573630
2-N-dibenzofuran-3-yl-7-N,7-N-diphenyl-2-N-(4-phenylphenyl)dibenzothiophene-2,7-diamine
CID 146574016
3-N-dibenzothiophen-3-yl-3-N,6-N,6-N-triphenyldibenzofuran-3,6-diamine
CID 146574170
3-N-dibenzothiophen-3-yl-1-N,1-N,3-N,8-N,8-N-pentakis-phenyldibenzofuran-1,3,8-triamine
CID 155173000
N-[4-[4-(N-dibenzothiophen-2-ylanilino)naphthalen-1-yl]phenyl]-N-phenyldibenzofuran-3-amine
CID 153299753
1-N-dibenzofuran-3-yl-1-N,8-N,8-N-triphenyldibenzothiophene-1,8-diamine
CID 146580399
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

Frequently Asked Questions

What is the IUPAC name of 4-(N-dibenzofuran-3-ylanilino)-3-(N-dibenzothiophen-3-ylanilino)phenol?
The IUPAC name of 4-(N-dibenzofuran-3-ylanilino)-3-(N-dibenzothiophen-3-ylanilino)phenol (CID 134475638) is 4-(N-dibenzofuran-3-ylanilino)-3-(N-dibenzothiophen-3-ylanilino)phenol.
What is the SMILES notation for 4-(N-dibenzofuran-3-ylanilino)-3-(N-dibenzothiophen-3-ylanilino)phenol?
The canonical SMILES for 4-(N-dibenzofuran-3-ylanilino)-3-(N-dibenzothiophen-3-ylanilino)phenol is Oc1ccc(N(c2ccccc2)c2ccc3c(c2)oc2ccccc23)c(N(c2ccccc2)c2ccc3c(c2)sc2ccccc23)c1.
What is the InChIKey of 4-(N-dibenzofuran-3-ylanilino)-3-(N-dibenzothiophen-3-ylanilino)phenol?
The InChIKey is XHBDBFPEILAVCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H28N2O2S/c45-32-21-24-37(43(28-11-3-1-4-12-28)30-19-22-34-33-15-7-9-17-39(33)46-40(34)25-30)38(27-32)44(29-13-5-2-6-14-29)31-20-23-36-35-16-8-10-18-41(35)47-42(36)26-31/h1-27,45H.
What are the key properties of 4-(N-dibenzofuran-3-ylanilino)-3-(N-dibenzothiophen-3-ylanilino)phenol?
4-(N-dibenzofuran-3-ylanilino)-3-(N-dibenzothiophen-3-ylanilino)phenol has a molecular weight of 624.77 g/mol, XLogP of 12.60, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(N-dibenzofuran-3-ylanilino)-3-(N-dibenzothiophen-3-ylanilino)phenol is sourced from PubChem (CID 134475638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).