2,3,5,6-tetradeuterio-N-(4-dibenzofuran-2-ylphenyl)-4-phenyl-N-(4-phenylphenyl)aniline

C42H29NO — CID 171451079

IUPAC2,3,5,6-tetradeuterio-N-(4-dibenzofuran-2-ylphenyl)-4-phenyl-N-(4-phenylphenyl)aniline
SMILES[2H]c1c([2H])c(N(c2ccc(-c3ccccc3)cc2)c2ccc(-c3ccc4oc5ccccc5c4c3)cc2)c([2H])c([2H])c1-c1ccccc1
InChIInChI=1S/C42H29NO/c1-3-9-30(10-4-1)32-15-22-36(23-16-32)43(37-24-17-33(18-25-37)31-11-5-2-6-12-31)38-26-19-34(20-27-38)35-21-28-42-40(29-35)39-13-7-8-14-41(39)44-42/h1-29H/i15D,16D,22D,23D
InChIKeyKYZHSOREMHBHNM-RGIDQGGKSA-N
MW567.72 g/mol
LogP12.06
Rot. Bonds6

About 2,3,5,6-tetradeuterio-N-(4-dibenzofuran-2-ylphenyl)-4-phenyl-N-(4-phenylphenyl)aniline

2,3,5,6-tetradeuterio-N-(4-dibenzofuran-2-ylphenyl)-4-phenyl-N-(4-phenylphenyl)aniline (PubChem CID 171451079) has the molecular formula C42H29NO and a molecular weight of 567.72 g/mol. Its IUPAC name is 2,3,5,6-tetradeuterio-N-(4-dibenzofuran-2-ylphenyl)-4-phenyl-N-(4-phenylphenyl)aniline.

Molecular Properties

Compound Name2,3,5,6-tetradeuterio-N-(4-dibenzofuran-2-ylphenyl)-4-phenyl-N-(4-phenylphenyl)aniline
PubChem CID171451079
Molecular FormulaC42H29NO
Molecular Weight567.72 g/mol
Exact Mass567.25
IUPAC Name2,3,5,6-tetradeuterio-N-(4-dibenzofuran-2-ylphenyl)-4-phenyl-N-(4-phenylphenyl)aniline
SMILES[2H]c1c([2H])c(N(c2ccc(-c3ccccc3)cc2)c2ccc(-c3ccc4oc5ccccc5c4c3)cc2)c([2H])c([2H])c1-c1ccccc1
InChIInChI=1S/C42H29NO/c1-3-9-30(10-4-1)32-15-22-36(23-16-32)43(37-24-17-33(18-25-37)31-11-5-2-6-12-31)38-26-19-34(20-27-38)35-21-28-42-40(29-35)39-13-7-8-14-41(39)44-42/h1-29H/i15D,16D,22D,23D
InChIKeyKYZHSOREMHBHNM-RGIDQGGKSA-N
XLogP12.06
TPSA16.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500567.72
LogP ≤ 512.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

2,3,5,6-tetradeuterio-N,N-bis(4-dibenzofuran-3-ylphenyl)-4-phenylaniline
CID 171450972
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
N,N-bis(4-dibenzofuran-2-ylphenyl)-4-[4-(4-dibenzofuran-2-ylphenyl)phenyl]aniline
CID 58510590
3-N,3-N-bis(4-dibenzofuran-2-ylphenyl)-1-N,5-N-diphenyl-1-N,5-N-bis(4-phenylphenyl)benzene-1,3,5-triamine
CID 118605075
3-dibenzofuran-2-yl-N,N-bis(4-phenylphenyl)aniline
CID 121327922
N-(4-dibenzofuran-2-ylphenyl)-3,5-diphenyl-N-(4-phenylphenyl)aniline
CID 118405810
1-N,3-N,5-N-tris(4-dibenzofuran-2-ylphenyl)-1-N,3-N,5-N-triphenylbenzene-1,3,5-triamine
CID 118605062
N-(4-dibenzofuran-2-ylphenyl)-N-phenyldibenzofuran-2-amine
CID 90350985
N-(4-phenylphenyl)-N-[4-(4-phenylphenyl)phenyl]dibenzofuran-2-amine
CID 118405736
N,4-diphenyl-N-[4-(8-phenyldibenzofuran-2-yl)phenyl]aniline;4-phenyl-N,N-bis(4-phenylphenyl)aniline;4-phenyl-N-[4-(8-phenyldibenzofuran-2-yl)phenyl]-N-(4-phenylphenyl)aniline;4-phenyl-N-[4-[4-(8-phenyldibenzofuran-2-yl)phenyl]phenyl]-N-(4-phenylphenyl)aniline
CID 158000824

Frequently Asked Questions

What is the IUPAC name of 2,3,5,6-tetradeuterio-N-(4-dibenzofuran-2-ylphenyl)-4-phenyl-N-(4-phenylphenyl)aniline?
The IUPAC name of 2,3,5,6-tetradeuterio-N-(4-dibenzofuran-2-ylphenyl)-4-phenyl-N-(4-phenylphenyl)aniline (CID 171451079) is 2,3,5,6-tetradeuterio-N-(4-dibenzofuran-2-ylphenyl)-4-phenyl-N-(4-phenylphenyl)aniline.
What is the SMILES notation for 2,3,5,6-tetradeuterio-N-(4-dibenzofuran-2-ylphenyl)-4-phenyl-N-(4-phenylphenyl)aniline?
The canonical SMILES for 2,3,5,6-tetradeuterio-N-(4-dibenzofuran-2-ylphenyl)-4-phenyl-N-(4-phenylphenyl)aniline is [2H]c1c([2H])c(N(c2ccc(-c3ccccc3)cc2)c2ccc(-c3ccc4oc5ccccc5c4c3)cc2)c([2H])c([2H])c1-c1ccccc1.
What is the InChIKey of 2,3,5,6-tetradeuterio-N-(4-dibenzofuran-2-ylphenyl)-4-phenyl-N-(4-phenylphenyl)aniline?
The InChIKey is KYZHSOREMHBHNM-RGIDQGGKSA-N. The full InChI is InChI=1S/C42H29NO/c1-3-9-30(10-4-1)32-15-22-36(23-16-32)43(37-24-17-33(18-25-37)31-11-5-2-6-12-31)38-26-19-34(20-27-38)35-21-28-42-40(29-35)39-13-7-8-14-41(39)44-42/h1-29H/i15D,16D,22D,23D.
What are the key properties of 2,3,5,6-tetradeuterio-N-(4-dibenzofuran-2-ylphenyl)-4-phenyl-N-(4-phenylphenyl)aniline?
2,3,5,6-tetradeuterio-N-(4-dibenzofuran-2-ylphenyl)-4-phenyl-N-(4-phenylphenyl)aniline has a molecular weight of 567.72 g/mol, XLogP of 12.06, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3,5,6-tetradeuterio-N-(4-dibenzofuran-2-ylphenyl)-4-phenyl-N-(4-phenylphenyl)aniline is sourced from PubChem (CID 171451079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).