2,3,5,6-tetradeuterio-N,N-bis(4-dibenzofuran-3-ylphenyl)-4-phenylaniline

C48H31NO2 — CID 171450972

IUPAC2,3,5,6-tetradeuterio-N,N-bis(4-dibenzofuran-3-ylphenyl)-4-phenylaniline
SMILES[2H]c1c([2H])c(N(c2ccc(-c3ccc4c(c3)oc3ccccc34)cc2)c2ccc(-c3ccc4c(c3)oc3ccccc34)cc2)c([2H])c([2H])c1-c1ccccc1
InChIInChI=1S/C48H31NO2/c1-2-8-32(9-3-1)33-14-22-38(23-15-33)49(39-24-16-34(17-25-39)36-20-28-43-41-10-4-6-12-45(41)50-47(43)30-36)40-26-18-35(19-27-40)37-21-29-44-42-11-5-7-13-46(42)51-48(44)31-37/h1-31H/i14D,15D,22D,23D
InChIKeyDHQPUVHJCKHHOX-YLXGMRDISA-N
MW657.81 g/mol
LogP13.96
Rot. Bonds6

About 2,3,5,6-tetradeuterio-N,N-bis(4-dibenzofuran-3-ylphenyl)-4-phenylaniline

2,3,5,6-tetradeuterio-N,N-bis(4-dibenzofuran-3-ylphenyl)-4-phenylaniline (PubChem CID 171450972) has the molecular formula C48H31NO2 and a molecular weight of 657.81 g/mol. Its IUPAC name is 2,3,5,6-tetradeuterio-N,N-bis(4-dibenzofuran-3-ylphenyl)-4-phenylaniline.

Molecular Properties

Compound Name2,3,5,6-tetradeuterio-N,N-bis(4-dibenzofuran-3-ylphenyl)-4-phenylaniline
PubChem CID171450972
Molecular FormulaC48H31NO2
Molecular Weight657.81 g/mol
Exact Mass657.26
IUPAC Name2,3,5,6-tetradeuterio-N,N-bis(4-dibenzofuran-3-ylphenyl)-4-phenylaniline
SMILES[2H]c1c([2H])c(N(c2ccc(-c3ccc4c(c3)oc3ccccc34)cc2)c2ccc(-c3ccc4c(c3)oc3ccccc34)cc2)c([2H])c([2H])c1-c1ccccc1
InChIInChI=1S/C48H31NO2/c1-2-8-32(9-3-1)33-14-22-38(23-15-33)49(39-24-16-34(17-25-39)36-20-28-43-41-10-4-6-12-45(41)50-47(43)30-36)40-26-18-35(19-27-40)37-21-29-44-42-11-5-7-13-46(42)51-48(44)31-37/h1-31H/i14D,15D,22D,23D
InChIKeyDHQPUVHJCKHHOX-YLXGMRDISA-N
XLogP13.96
TPSA29.52 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500657.81
LogP ≤ 513.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

2,3,5,6-tetradeuterio-N-(4-dibenzofuran-3-ylphenyl)-4-phenyl-N-(2,3,5,6-tetradeuterio-4-dibenzofuran-3-ylphenyl)aniline
CID 171452184
2,3,5,6-tetradeuterio-4-dibenzofuran-3-yl-N,N-bis(4-phenylphenyl)aniline
CID 171451950
N-(2,3,5,6-tetradeuterio-4-dibenzofuran-3-ylphenyl)-N-(2,3,5,6-tetradeuterio-4-phenylphenyl)dibenzofuran-3-amine
CID 171452943
2,3,5,6-tetradeuterio-N-(4-dibenzofuran-2-ylphenyl)-4-phenyl-N-(4-phenylphenyl)aniline
CID 171451079
N-[4-(3-dibenzofuran-3-ylphenyl)phenyl]-4-phenyl-N-(4-phenylphenyl)aniline
CID 118186800
4-(3-carbazol-9-ylphenyl)-2,3,5,6-tetradeuterio-N-(4-dibenzofuran-3-ylphenyl)-N-(4-phenylphenyl)aniline
CID 166581571
9,9-diphenyl-N-(4-phenylphenyl)-N-(2,3,5,6-tetradeuterio-4-dibenzofuran-3-ylphenyl)fluoren-2-amine
CID 171451773
3-[3-(N-(4-dibenzofuran-3-ylphenyl)-4-phenylanilino)phenyl]-N,N-bis(4-phenylphenyl)aniline
CID 167086964
3-[3-(N-(4-dibenzofuran-3-ylphenyl)-4-phenylanilino)phenyl]-N,N-diphenylaniline
CID 167086965
N,N-bis(4-phenylphenyl)dibenzofuran-3-amine
CID 121311287
7-dibenzofuran-3-yl-N,N-bis[4-(4-phenylphenyl)phenyl]triphenylen-2-amine
CID 88567948
N-[4-[3-(4-phenylphenyl)phenyl]phenyl]-N-[4-[4-(3-phenylphenyl)phenyl]phenyl]dibenzofuran-3-amine
CID 121311288

Frequently Asked Questions

What is the IUPAC name of 2,3,5,6-tetradeuterio-N,N-bis(4-dibenzofuran-3-ylphenyl)-4-phenylaniline?
The IUPAC name of 2,3,5,6-tetradeuterio-N,N-bis(4-dibenzofuran-3-ylphenyl)-4-phenylaniline (CID 171450972) is 2,3,5,6-tetradeuterio-N,N-bis(4-dibenzofuran-3-ylphenyl)-4-phenylaniline.
What is the SMILES notation for 2,3,5,6-tetradeuterio-N,N-bis(4-dibenzofuran-3-ylphenyl)-4-phenylaniline?
The canonical SMILES for 2,3,5,6-tetradeuterio-N,N-bis(4-dibenzofuran-3-ylphenyl)-4-phenylaniline is [2H]c1c([2H])c(N(c2ccc(-c3ccc4c(c3)oc3ccccc34)cc2)c2ccc(-c3ccc4c(c3)oc3ccccc34)cc2)c([2H])c([2H])c1-c1ccccc1.
What is the InChIKey of 2,3,5,6-tetradeuterio-N,N-bis(4-dibenzofuran-3-ylphenyl)-4-phenylaniline?
The InChIKey is DHQPUVHJCKHHOX-YLXGMRDISA-N. The full InChI is InChI=1S/C48H31NO2/c1-2-8-32(9-3-1)33-14-22-38(23-15-33)49(39-24-16-34(17-25-39)36-20-28-43-41-10-4-6-12-45(41)50-47(43)30-36)40-26-18-35(19-27-40)37-21-29-44-42-11-5-7-13-46(42)51-48(44)31-37/h1-31H/i14D,15D,22D,23D.
What are the key properties of 2,3,5,6-tetradeuterio-N,N-bis(4-dibenzofuran-3-ylphenyl)-4-phenylaniline?
2,3,5,6-tetradeuterio-N,N-bis(4-dibenzofuran-3-ylphenyl)-4-phenylaniline has a molecular weight of 657.81 g/mol, XLogP of 13.96, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3,5,6-tetradeuterio-N,N-bis(4-dibenzofuran-3-ylphenyl)-4-phenylaniline is sourced from PubChem (CID 171450972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).