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

C48H31NO2 — CID 168804855

IUPACN-[4-(2,3,4,5,6-pentadeuteriophenyl)phenyl]-N-[4-(6-phenyldibenzofuran-2-yl)phenyl]dibenzofuran-3-amine
SMILES[2H]c1c([2H])c([2H])c(-c2ccc(N(c3ccc(-c4ccc5oc6c(-c7ccccc7)cccc6c5c4)cc3)c3ccc4c(c3)oc3ccccc34)cc2)c([2H])c1[2H]
InChIInChI=1S/C48H31NO2/c1-3-10-32(11-4-1)33-18-23-37(24-19-33)49(39-27-28-42-41-14-7-8-17-45(41)50-47(42)31-39)38-25-20-34(21-26-38)36-22-29-46-44(30-36)43-16-9-15-40(48(43)51-46)35-12-5-2-6-13-35/h1-31H/i1D,3D,4D,10D,11D
InChIKeyXSYNNBJCBSNRIS-PTWMICIRSA-N
MW658.81 g/mol
LogP13.96
Rot. Bonds6

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

N-[4-(2,3,4,5,6-pentadeuteriophenyl)phenyl]-N-[4-(6-phenyldibenzofuran-2-yl)phenyl]dibenzofuran-3-amine (PubChem CID 168804855) has the molecular formula C48H31NO2 and a molecular weight of 658.81 g/mol. Its IUPAC name is N-[4-(2,3,4,5,6-pentadeuteriophenyl)phenyl]-N-[4-(6-phenyldibenzofuran-2-yl)phenyl]dibenzofuran-3-amine.

Molecular Properties

Compound NameN-[4-(2,3,4,5,6-pentadeuteriophenyl)phenyl]-N-[4-(6-phenyldibenzofuran-2-yl)phenyl]dibenzofuran-3-amine
PubChem CID168804855
Molecular FormulaC48H31NO2
Molecular Weight658.81 g/mol
Exact Mass658.27
IUPAC NameN-[4-(2,3,4,5,6-pentadeuteriophenyl)phenyl]-N-[4-(6-phenyldibenzofuran-2-yl)phenyl]dibenzofuran-3-amine
SMILES[2H]c1c([2H])c([2H])c(-c2ccc(N(c3ccc(-c4ccc5oc6c(-c7ccccc7)cccc6c5c4)cc3)c3ccc4c(c3)oc3ccccc34)cc2)c([2H])c1[2H]
InChIInChI=1S/C48H31NO2/c1-3-10-32(11-4-1)33-18-23-37(24-19-33)49(39-27-28-42-41-14-7-8-17-45(41)50-47(42)31-39)38-25-20-34(21-26-38)36-22-29-46-44(30-36)43-16-9-15-40(48(43)51-46)35-12-5-2-6-13-35/h1-31H/i1D,3D,4D,10D,11D
InChIKeyXSYNNBJCBSNRIS-PTWMICIRSA-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 ≤ 500658.81
LogP ≤ 513.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

7-phenyl-N-[4-(6-phenyldibenzofuran-2-yl)phenyl]-N-(4-phenylphenyl)dibenzofuran-3-amine
CID 168805484
4-N-(4-dibenzofuran-2-ylphenyl)-4-N-(4-dibenzofuran-4-ylphenyl)-1-N,1-N-bis(4-phenylphenyl)benzene-1,4-diamine
CID 58510699
N,N-bis(4-dibenzofuran-4-ylphenyl)-4-(3-phenylphenyl)aniline;N,N-bis(4-dibenzofuran-4-ylphenyl)-4-(4-phenylphenyl)aniline;4-dibenzofuran-2-yl-N,N-bis(4-dibenzofuran-4-ylphenyl)aniline
CID 157477199
N-(4-dibenzofuran-4-ylphenyl)-N-[4-(3,5-diphenylphenyl)phenyl]dibenzofuran-3-amine
CID 70808580
N-[4-(2,3,4,5,6-pentadeuteriophenyl)phenyl]-N-[4-(6-phenyldibenzofuran-2-yl)phenyl]dibenzothiophen-2-amine
CID 168805460
N-(4-dibenzofuran-2-ylphenyl)-N-[4-[4-(2,3,4,5,6-pentadeuteriophenyl)naphthalen-1-yl]phenyl]-6-phenyldibenzofuran-4-amine
CID 167396753
N-(4-dibenzofuran-2-ylphenyl)-N-(4-dibenzofuran-4-ylphenyl)triphenylen-2-amine
CID 118214662
N-dibenzofuran-3-yl-N-[4-(6-phenyldibenzofuran-4-yl)phenyl]dibenzofuran-3-amine
CID 121296704
N-(4-dibenzofuran-1-ylphenyl)-N-[4-(6-phenyldibenzofuran-2-yl)phenyl]-4-(4-phenylphenyl)aniline
CID 168805047
N-[4-[4-(N-(4-dibenzofuran-4-ylphenyl)anilino)phenyl]phenyl]-4-phenyl-N-(4-phenylphenyl)aniline;N-(4-dibenzofuran-2-ylphenyl)-N-[4-[4-(N-(4-dibenzofuran-2-ylphenyl)-4-methylanilino)phenyl]phenyl]-4-methylaniline
CID 161468375
N,18-diphenyl-N-(4-phenylphenyl)-10,20-dioxapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1,3(11),4(9),5,7,12,14(19),15,17-nonaen-6-amine
CID 171050042
N,18-diphenyl-N-[4-(4-phenylphenyl)phenyl]-10,20-dioxapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1,3(11),4(9),5,7,12,14(19),15,17-nonaen-6-amine
CID 171050522

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]dibenzofuran-3-amine?
The IUPAC name of N-[4-(2,3,4,5,6-pentadeuteriophenyl)phenyl]-N-[4-(6-phenyldibenzofuran-2-yl)phenyl]dibenzofuran-3-amine (CID 168804855) is N-[4-(2,3,4,5,6-pentadeuteriophenyl)phenyl]-N-[4-(6-phenyldibenzofuran-2-yl)phenyl]dibenzofuran-3-amine.
What is the SMILES notation for N-[4-(2,3,4,5,6-pentadeuteriophenyl)phenyl]-N-[4-(6-phenyldibenzofuran-2-yl)phenyl]dibenzofuran-3-amine?
The canonical SMILES for N-[4-(2,3,4,5,6-pentadeuteriophenyl)phenyl]-N-[4-(6-phenyldibenzofuran-2-yl)phenyl]dibenzofuran-3-amine is [2H]c1c([2H])c([2H])c(-c2ccc(N(c3ccc(-c4ccc5oc6c(-c7ccccc7)cccc6c5c4)cc3)c3ccc4c(c3)oc3ccccc34)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]dibenzofuran-3-amine?
The InChIKey is XSYNNBJCBSNRIS-PTWMICIRSA-N. The full InChI is InChI=1S/C48H31NO2/c1-3-10-32(11-4-1)33-18-23-37(24-19-33)49(39-27-28-42-41-14-7-8-17-45(41)50-47(42)31-39)38-25-20-34(21-26-38)36-22-29-46-44(30-36)43-16-9-15-40(48(43)51-46)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]dibenzofuran-3-amine?
N-[4-(2,3,4,5,6-pentadeuteriophenyl)phenyl]-N-[4-(6-phenyldibenzofuran-2-yl)phenyl]dibenzofuran-3-amine has a molecular weight of 658.81 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 N-[4-(2,3,4,5,6-pentadeuteriophenyl)phenyl]-N-[4-(6-phenyldibenzofuran-2-yl)phenyl]dibenzofuran-3-amine is sourced from PubChem (CID 168804855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).