N-[4-(2,3,4,5,6-pentadeuteriophenyl)phenyl]-N-[4-(6-phenyldibenzofuran-2-yl)phenyl]dibenzothiophen-2-amine

C48H31NOS — CID 168805460

IUPACN-[4-(2,3,4,5,6-pentadeuteriophenyl)phenyl]-N-[4-(6-phenyldibenzofuran-2-yl)phenyl]dibenzothiophen-2-amine
SMILES[2H]c1c([2H])c([2H])c(-c2ccc(N(c3ccc(-c4ccc5oc6c(-c7ccccc7)cccc6c5c4)cc3)c3ccc4sc5ccccc5c4c3)cc2)c([2H])c1[2H]
InChIInChI=1S/C48H31NOS/c1-3-10-32(11-4-1)33-18-23-37(24-19-33)49(39-27-29-47-44(31-39)41-14-7-8-17-46(41)51-47)38-25-20-34(21-26-38)36-22-28-45-43(30-36)42-16-9-15-40(48(42)50-45)35-12-5-2-6-13-35/h1-31H/i1D,3D,4D,10D,11D
InChIKeyOVQOKPKTGZDEDR-PTWMICIRSA-N
MW674.88 g/mol
LogP14.42
Rot. Bonds6

About N-[4-(2,3,4,5,6-pentadeuteriophenyl)phenyl]-N-[4-(6-phenyldibenzofuran-2-yl)phenyl]dibenzothiophen-2-amine

N-[4-(2,3,4,5,6-pentadeuteriophenyl)phenyl]-N-[4-(6-phenyldibenzofuran-2-yl)phenyl]dibenzothiophen-2-amine (PubChem CID 168805460) has the molecular formula C48H31NOS and a molecular weight of 674.88 g/mol. Its IUPAC name is N-[4-(2,3,4,5,6-pentadeuteriophenyl)phenyl]-N-[4-(6-phenyldibenzofuran-2-yl)phenyl]dibenzothiophen-2-amine.

Molecular Properties

Compound NameN-[4-(2,3,4,5,6-pentadeuteriophenyl)phenyl]-N-[4-(6-phenyldibenzofuran-2-yl)phenyl]dibenzothiophen-2-amine
PubChem CID168805460
Molecular FormulaC48H31NOS
Molecular Weight674.88 g/mol
Exact Mass674.24
IUPAC NameN-[4-(2,3,4,5,6-pentadeuteriophenyl)phenyl]-N-[4-(6-phenyldibenzofuran-2-yl)phenyl]dibenzothiophen-2-amine
SMILES[2H]c1c([2H])c([2H])c(-c2ccc(N(c3ccc(-c4ccc5oc6c(-c7ccccc7)cccc6c5c4)cc3)c3ccc4sc5ccccc5c4c3)cc2)c([2H])c1[2H]
InChIInChI=1S/C48H31NOS/c1-3-10-32(11-4-1)33-18-23-37(24-19-33)49(39-27-29-47-44(31-39)41-14-7-8-17-46(41)51-47)38-25-20-34(21-26-38)36-22-28-45-43(30-36)42-16-9-15-40(48(42)50-45)35-12-5-2-6-13-35/h1-31H/i1D,3D,4D,10D,11D
InChIKeyOVQOKPKTGZDEDR-PTWMICIRSA-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 ≤ 500674.88
LogP ≤ 514.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

N-(4-dibenzothiophen-2-ylphenyl)-4-(6-phenyldibenzofuran-2-yl)-N-[4-(3-phenylphenyl)phenyl]aniline
CID 168804879
N-(4-dibenzothiophen-2-ylphenyl)-N-[4-(6-phenyldibenzofuran-2-yl)phenyl]phenanthren-3-amine
CID 168804904
N-(4-dibenzofuran-4-ylphenyl)-N-(4-dibenzothiophen-2-ylphenyl)-4-(4-phenylphenyl)aniline
CID 90351045
N-(4-dibenzofuran-2-ylphenyl)-N-(4-dibenzofuran-4-ylphenyl)-3-dibenzothiophen-2-ylaniline
CID 118428237
N,N-bis[4-(4-dibenzothiophen-2-ylphenyl)phenyl]triphenylen-2-amine;N-(4-dibenzofuran-2-ylphenyl)-N-[4-(4-dibenzofuran-2-ylphenyl)phenyl]triphenylen-2-amine;N-(4-dibenzofuran-4-ylphenyl)-N-[4-(4-dibenzofuran-4-ylphenyl)phenyl]triphenylen-2-amine
CID 157196864
N-[4-(2,3,4,5,6-pentadeuteriophenyl)phenyl]-N-[4-(6-phenyldibenzofuran-2-yl)phenyl]dibenzofuran-3-amine
CID 168804855
N-dibenzothiophen-2-yl-4-phenyl-N-[4-(6-phenyldibenzofuran-2-yl)phenyl]dibenzofuran-1-amine
CID 168804753
N,N-bis(4-dibenzofuran-4-ylphenyl)-3-dibenzothiophen-2-ylaniline
CID 118428236
N-(4-dibenzothiophen-3-ylphenyl)-3,4-diphenyl-N-[4-(6-phenyldibenzofuran-2-yl)phenyl]aniline
CID 168805437
N-(4-dibenzothiophen-4-ylphenyl)-N-[4-(6-phenyldibenzofuran-2-yl)phenyl]dibenzothiophen-3-amine
CID 168804690
N-(4-dibenzofuran-2-ylphenyl)-N-(4-dibenzofuran-4-ylphenyl)dibenzothiophen-3-amine
CID 165074759
N,N-bis(4-dibenzofuran-4-ylphenyl)naphthalen-1-amine;N,N-bis(4-dibenzofuran-4-ylphenyl)-4-phenylaniline;8-dibenzothiophen-2-yl-N-(4-naphthalen-1-ylphenyl)-N-(4-phenylphenyl)dibenzofuran-2-amine
CID 160881655

Frequently Asked Questions

What is the IUPAC name of N-[4-(2,3,4,5,6-pentadeuteriophenyl)phenyl]-N-[4-(6-phenyldibenzofuran-2-yl)phenyl]dibenzothiophen-2-amine?
The IUPAC name of N-[4-(2,3,4,5,6-pentadeuteriophenyl)phenyl]-N-[4-(6-phenyldibenzofuran-2-yl)phenyl]dibenzothiophen-2-amine (CID 168805460) is N-[4-(2,3,4,5,6-pentadeuteriophenyl)phenyl]-N-[4-(6-phenyldibenzofuran-2-yl)phenyl]dibenzothiophen-2-amine.
What is the SMILES notation for N-[4-(2,3,4,5,6-pentadeuteriophenyl)phenyl]-N-[4-(6-phenyldibenzofuran-2-yl)phenyl]dibenzothiophen-2-amine?
The canonical SMILES for N-[4-(2,3,4,5,6-pentadeuteriophenyl)phenyl]-N-[4-(6-phenyldibenzofuran-2-yl)phenyl]dibenzothiophen-2-amine is [2H]c1c([2H])c([2H])c(-c2ccc(N(c3ccc(-c4ccc5oc6c(-c7ccccc7)cccc6c5c4)cc3)c3ccc4sc5ccccc5c4c3)cc2)c([2H])c1[2H].
What is the InChIKey of N-[4-(2,3,4,5,6-pentadeuteriophenyl)phenyl]-N-[4-(6-phenyldibenzofuran-2-yl)phenyl]dibenzothiophen-2-amine?
The InChIKey is OVQOKPKTGZDEDR-PTWMICIRSA-N. The full InChI is InChI=1S/C48H31NOS/c1-3-10-32(11-4-1)33-18-23-37(24-19-33)49(39-27-29-47-44(31-39)41-14-7-8-17-46(41)51-47)38-25-20-34(21-26-38)36-22-28-45-43(30-36)42-16-9-15-40(48(42)50-45)35-12-5-2-6-13-35/h1-31H/i1D,3D,4D,10D,11D.
What are the key properties of N-[4-(2,3,4,5,6-pentadeuteriophenyl)phenyl]-N-[4-(6-phenyldibenzofuran-2-yl)phenyl]dibenzothiophen-2-amine?
N-[4-(2,3,4,5,6-pentadeuteriophenyl)phenyl]-N-[4-(6-phenyldibenzofuran-2-yl)phenyl]dibenzothiophen-2-amine has a molecular weight of 674.88 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 N-[4-(2,3,4,5,6-pentadeuteriophenyl)phenyl]-N-[4-(6-phenyldibenzofuran-2-yl)phenyl]dibenzothiophen-2-amine is sourced from PubChem (CID 168805460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).