1,2,4,6,7,8,9-heptadeuterio-N-dibenzofuran-3-yl-N-[4-(3,4-diphenylphenyl)phenyl]dibenzofuran-3-amine

C48H31NO2 — CID 164832100

IUPAC1,2,4,6,7,8,9-heptadeuterio-N-dibenzofuran-3-yl-N-[4-(3,4-diphenylphenyl)phenyl]dibenzofuran-3-amine
SMILES[2H]c1c([2H])c([2H])c2c(oc3c([2H])c(N(c4ccc(-c5ccc(-c6ccccc6)c(-c6ccccc6)c5)cc4)c4ccc5c(c4)oc4ccccc45)c([2H])c([2H])c32)c1[2H]
InChIInChI=1S/C48H31NO2/c1-3-11-33(12-4-1)39-26-21-35(29-44(39)34-13-5-2-6-14-34)32-19-22-36(23-20-32)49(37-24-27-42-40-15-7-9-17-45(40)50-47(42)30-37)38-25-28-43-41-16-8-10-18-46(41)51-48(43)31-38/h1-31H/i7D,9D,15D,17D,24D,27D,30D
InChIKeyHFRFMQKFRWQHQO-PAWXITMDSA-N
MW660.82 g/mol
LogP13.96
Rot. Bonds6

About 1,2,4,6,7,8,9-heptadeuterio-N-dibenzofuran-3-yl-N-[4-(3,4-diphenylphenyl)phenyl]dibenzofuran-3-amine

1,2,4,6,7,8,9-heptadeuterio-N-dibenzofuran-3-yl-N-[4-(3,4-diphenylphenyl)phenyl]dibenzofuran-3-amine (PubChem CID 164832100) has the molecular formula C48H31NO2 and a molecular weight of 660.82 g/mol. Its IUPAC name is 1,2,4,6,7,8,9-heptadeuterio-N-dibenzofuran-3-yl-N-[4-(3,4-diphenylphenyl)phenyl]dibenzofuran-3-amine.

Molecular Properties

Compound Name1,2,4,6,7,8,9-heptadeuterio-N-dibenzofuran-3-yl-N-[4-(3,4-diphenylphenyl)phenyl]dibenzofuran-3-amine
PubChem CID164832100
Molecular FormulaC48H31NO2
Molecular Weight660.82 g/mol
Exact Mass660.28
IUPAC Name1,2,4,6,7,8,9-heptadeuterio-N-dibenzofuran-3-yl-N-[4-(3,4-diphenylphenyl)phenyl]dibenzofuran-3-amine
SMILES[2H]c1c([2H])c([2H])c2c(oc3c([2H])c(N(c4ccc(-c5ccc(-c6ccccc6)c(-c6ccccc6)c5)cc4)c4ccc5c(c4)oc4ccccc45)c([2H])c([2H])c32)c1[2H]
InChIInChI=1S/C48H31NO2/c1-3-11-33(12-4-1)39-26-21-35(29-44(39)34-13-5-2-6-14-34)32-19-22-36(23-20-32)49(37-24-27-42-40-15-7-9-17-45(40)50-47(42)30-37)38-25-28-43-41-16-8-10-18-46(41)51-48(43)31-38/h1-31H/i7D,9D,15D,17D,24D,27D,30D
InChIKeyHFRFMQKFRWQHQO-PAWXITMDSA-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 ≤ 500660.82
LogP ≤ 513.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

N-(4-phenylphenyl)-N-[4-[2-[2-(2-phenylphenyl)phenyl]phenyl]phenyl]dibenzofuran-3-amine
CID 172501001
N-(2,3,5,6-tetradeuterio-4-dibenzofuran-3-ylphenyl)-N-(2,3,5,6-tetradeuterio-4-phenylphenyl)dibenzofuran-3-amine
CID 171452943
N-[4-[2,5-diphenyl-4-[4-(N-phenylanilino)phenyl]phenyl]phenyl]-N-phenyldibenzofuran-3-amine
CID 176611362
N,N-bis(4-phenylphenyl)dibenzofuran-3-amine
CID 121311287
N-[4-(2,3,4,5,6-pentadeuteriophenyl)phenyl]-N-[4-(6-phenyldibenzofuran-2-yl)phenyl]dibenzofuran-3-amine
CID 168804855
2,3,5,6-tetradeuterio-4-dibenzofuran-4-yl-N-[4-(3,4-diphenylphenyl)phenyl]-N-(4-phenylphenyl)aniline
CID 164831777
N-(3-phenylphenyl)-N-[4-[4-(2-phenylphenyl)phenyl]phenyl]dibenzofuran-3-amine;N-(4-phenylphenyl)-N-[3-[4-(4-phenylphenyl)phenyl]phenyl]dibenzofuran-3-amine;N-(4-phenylphenyl)-N-[4-[3-(4-phenylphenyl)phenyl]phenyl]dibenzofuran-3-amine
CID 158679681
2,3,5,6-tetradeuterio-4-dibenzofuran-3-yl-N,N-bis(4-phenylphenyl)aniline
CID 171451950
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
N-[4-[3-(4-phenylphenyl)phenyl]phenyl]-N-[4-[4-(3-phenylphenyl)phenyl]phenyl]dibenzofuran-3-amine
CID 121311288
N-(4-phenylphenyl)-N-[4-[3-(3-phenylphenyl)phenyl]phenyl]dibenzofuran-3-amine;N-(4-phenylphenyl)-N-[4-[3-[4-(4-phenylphenyl)phenyl]phenyl]phenyl]dibenzofuran-3-amine
CID 160832647

Frequently Asked Questions

What is the IUPAC name of 1,2,4,6,7,8,9-heptadeuterio-N-dibenzofuran-3-yl-N-[4-(3,4-diphenylphenyl)phenyl]dibenzofuran-3-amine?
The IUPAC name of 1,2,4,6,7,8,9-heptadeuterio-N-dibenzofuran-3-yl-N-[4-(3,4-diphenylphenyl)phenyl]dibenzofuran-3-amine (CID 164832100) is 1,2,4,6,7,8,9-heptadeuterio-N-dibenzofuran-3-yl-N-[4-(3,4-diphenylphenyl)phenyl]dibenzofuran-3-amine.
What is the SMILES notation for 1,2,4,6,7,8,9-heptadeuterio-N-dibenzofuran-3-yl-N-[4-(3,4-diphenylphenyl)phenyl]dibenzofuran-3-amine?
The canonical SMILES for 1,2,4,6,7,8,9-heptadeuterio-N-dibenzofuran-3-yl-N-[4-(3,4-diphenylphenyl)phenyl]dibenzofuran-3-amine is [2H]c1c([2H])c([2H])c2c(oc3c([2H])c(N(c4ccc(-c5ccc(-c6ccccc6)c(-c6ccccc6)c5)cc4)c4ccc5c(c4)oc4ccccc45)c([2H])c([2H])c32)c1[2H].
What is the InChIKey of 1,2,4,6,7,8,9-heptadeuterio-N-dibenzofuran-3-yl-N-[4-(3,4-diphenylphenyl)phenyl]dibenzofuran-3-amine?
The InChIKey is HFRFMQKFRWQHQO-PAWXITMDSA-N. The full InChI is InChI=1S/C48H31NO2/c1-3-11-33(12-4-1)39-26-21-35(29-44(39)34-13-5-2-6-14-34)32-19-22-36(23-20-32)49(37-24-27-42-40-15-7-9-17-45(40)50-47(42)30-37)38-25-28-43-41-16-8-10-18-46(41)51-48(43)31-38/h1-31H/i7D,9D,15D,17D,24D,27D,30D.
What are the key properties of 1,2,4,6,7,8,9-heptadeuterio-N-dibenzofuran-3-yl-N-[4-(3,4-diphenylphenyl)phenyl]dibenzofuran-3-amine?
1,2,4,6,7,8,9-heptadeuterio-N-dibenzofuran-3-yl-N-[4-(3,4-diphenylphenyl)phenyl]dibenzofuran-3-amine has a molecular weight of 660.82 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 1,2,4,6,7,8,9-heptadeuterio-N-dibenzofuran-3-yl-N-[4-(3,4-diphenylphenyl)phenyl]dibenzofuran-3-amine is sourced from PubChem (CID 164832100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).