N-dibenzothiophen-3-yl-9-(2,3,4,5,6-pentadeuteriophenyl)dibenzofuran-2-amine

C30H19NOS — CID 169315792

IUPACN-dibenzothiophen-3-yl-9-(2,3,4,5,6-pentadeuteriophenyl)dibenzofuran-2-amine
SMILES[2H]c1c([2H])c([2H])c(-c2cccc3oc4ccc(Nc5ccc6c(c5)sc5ccccc56)cc4c23)c([2H])c1[2H]
InChIInChI=1S/C30H19NOS/c1-2-7-19(8-3-1)22-10-6-11-27-30(22)25-17-20(14-16-26(25)32-27)31-21-13-15-24-23-9-4-5-12-28(23)33-29(24)18-21/h1-18,31H/i1D,2D,3D,7D,8D
InChIKeyPVSSXHLSIIAYNA-RCQSQLKUSA-N
MW446.59 g/mol
LogP9.36
Rot. Bonds3

About N-dibenzothiophen-3-yl-9-(2,3,4,5,6-pentadeuteriophenyl)dibenzofuran-2-amine

N-dibenzothiophen-3-yl-9-(2,3,4,5,6-pentadeuteriophenyl)dibenzofuran-2-amine (PubChem CID 169315792) has the molecular formula C30H19NOS and a molecular weight of 446.59 g/mol. Its IUPAC name is N-dibenzothiophen-3-yl-9-(2,3,4,5,6-pentadeuteriophenyl)dibenzofuran-2-amine.

Molecular Properties

Compound NameN-dibenzothiophen-3-yl-9-(2,3,4,5,6-pentadeuteriophenyl)dibenzofuran-2-amine
PubChem CID169315792
Molecular FormulaC30H19NOS
Molecular Weight446.59 g/mol
Exact Mass446.15
IUPAC NameN-dibenzothiophen-3-yl-9-(2,3,4,5,6-pentadeuteriophenyl)dibenzofuran-2-amine
SMILES[2H]c1c([2H])c([2H])c(-c2cccc3oc4ccc(Nc5ccc6c(c5)sc5ccccc56)cc4c23)c([2H])c1[2H]
InChIInChI=1S/C30H19NOS/c1-2-7-19(8-3-1)22-10-6-11-27-30(22)25-17-20(14-16-26(25)32-27)31-21-13-15-24-23-9-4-5-12-28(23)33-29(24)18-21/h1-18,31H/i1D,2D,3D,7D,8D
InChIKeyPVSSXHLSIIAYNA-RCQSQLKUSA-N
XLogP9.36
TPSA25.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500446.59
LogP ≤ 59.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-(9-dibenzothiophen-4-yldibenzofuran-2-yl)-4-[3-(2,3,4,5,6-pentadeuteriophenyl)phenyl]-6-phenyl-1,3,5-triazine
CID 168769771
2-[9-(2,3,4,5,6-pentadeuteriophenyl)dibenzofuran-2-yl]-4,6-diphenyl-1,3,5-triazine
CID 168769693
N-dibenzofuran-3-yl-9-phenanthren-3-yldibenzofuran-2-amine
CID 169315832
8-N-dibenzothiophen-3-yl-2-N,8-N-diphenyldibenzofuran-2,8-diamine
CID 129194325
3-[9-(4-dibenzofuran-1-ylphenyl)carbazol-3-yl]-9-[9-(2,3,4,5,6-pentadeuteriophenyl)dibenzothiophen-3-yl]carbazole
CID 177077284
9-(9-dibenzothiophen-3-yldibenzofuran-2-yl)carbazole
CID 170276632
2-(9-dibenzothiophen-4-yldibenzofuran-3-yl)-4-(2,3,4,5,6-pentadeuteriophenyl)-6-phenyl-1,3,5-triazine
CID 168769902
7-N-dibenzofuran-2-yl-2-N-phenyl-2-N-(4-phenylphenyl)dibenzothiophene-2,7-diamine
CID 131980025
N-dibenzofuran-2-yldibenzofuran-3-amine;N-naphthalen-1-yldibenzothiophen-3-amine;N-phenyldibenzothiophen-2-amine;N-(4-phenylphenyl)dibenzothiophen-1-amine
CID 157309066
N-[2-[2-(dibenzothiophen-4-ylamino)phenyl]phenyl]dibenzofuran-2-amine
CID 129082368
11-dibenzothiophen-4-yl-N,N-bis[3,5-dideuterio-4-(2,3,4,5,6-pentadeuteriophenyl)phenyl]naphtho[2,1-b][1]benzofuran-4-amine
CID 177130752
2-(8-dibenzothiophen-4-yldibenzofuran-3-yl)-4,6-bis(2,3,4,5,6-pentadeuteriophenyl)-1,3,5-triazine
CID 168769762

Frequently Asked Questions

What is the IUPAC name of N-dibenzothiophen-3-yl-9-(2,3,4,5,6-pentadeuteriophenyl)dibenzofuran-2-amine?
The IUPAC name of N-dibenzothiophen-3-yl-9-(2,3,4,5,6-pentadeuteriophenyl)dibenzofuran-2-amine (CID 169315792) is N-dibenzothiophen-3-yl-9-(2,3,4,5,6-pentadeuteriophenyl)dibenzofuran-2-amine.
What is the SMILES notation for N-dibenzothiophen-3-yl-9-(2,3,4,5,6-pentadeuteriophenyl)dibenzofuran-2-amine?
The canonical SMILES for N-dibenzothiophen-3-yl-9-(2,3,4,5,6-pentadeuteriophenyl)dibenzofuran-2-amine is [2H]c1c([2H])c([2H])c(-c2cccc3oc4ccc(Nc5ccc6c(c5)sc5ccccc56)cc4c23)c([2H])c1[2H].
What is the InChIKey of N-dibenzothiophen-3-yl-9-(2,3,4,5,6-pentadeuteriophenyl)dibenzofuran-2-amine?
The InChIKey is PVSSXHLSIIAYNA-RCQSQLKUSA-N. The full InChI is InChI=1S/C30H19NOS/c1-2-7-19(8-3-1)22-10-6-11-27-30(22)25-17-20(14-16-26(25)32-27)31-21-13-15-24-23-9-4-5-12-28(23)33-29(24)18-21/h1-18,31H/i1D,2D,3D,7D,8D.
What are the key properties of N-dibenzothiophen-3-yl-9-(2,3,4,5,6-pentadeuteriophenyl)dibenzofuran-2-amine?
N-dibenzothiophen-3-yl-9-(2,3,4,5,6-pentadeuteriophenyl)dibenzofuran-2-amine has a molecular weight of 446.59 g/mol, XLogP of 9.36, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-dibenzothiophen-3-yl-9-(2,3,4,5,6-pentadeuteriophenyl)dibenzofuran-2-amine is sourced from PubChem (CID 169315792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).