N-(4-dibenzofuran-3-ylphenyl)-N-(2,3,5,6-tetradeuterio-4-phenylphenyl)naphtho[1,2-b][1]benzofuran-7-amine

C46H29NO2 — CID 171738966

IUPACN-(4-dibenzofuran-3-ylphenyl)-N-(2,3,5,6-tetradeuterio-4-phenylphenyl)naphtho[1,2-b][1]benzofuran-7-amine
SMILES[2H]c1c([2H])c(N(c2ccc(-c3ccc4c(c3)oc3ccccc34)cc2)c2cccc3oc4c5ccccc5ccc4c23)c([2H])c([2H])c1-c1ccccc1
InChIInChI=1S/C46H29NO2/c1-2-9-30(10-3-1)31-17-23-35(24-18-31)47(41-14-8-16-43-45(41)40-28-21-33-11-4-5-12-37(33)46(40)49-43)36-25-19-32(20-26-36)34-22-27-39-38-13-6-7-15-42(38)48-44(39)29-34/h1-29H/i17D,18D,23D,24D
InChIKeySXDPVQZOZXXTMY-JWCRDSJKSA-N
MW631.77 g/mol
LogP13.44
Rot. Bonds5

About N-(4-dibenzofuran-3-ylphenyl)-N-(2,3,5,6-tetradeuterio-4-phenylphenyl)naphtho[1,2-b][1]benzofuran-7-amine

N-(4-dibenzofuran-3-ylphenyl)-N-(2,3,5,6-tetradeuterio-4-phenylphenyl)naphtho[1,2-b][1]benzofuran-7-amine (PubChem CID 171738966) has the molecular formula C46H29NO2 and a molecular weight of 631.77 g/mol. Its IUPAC name is N-(4-dibenzofuran-3-ylphenyl)-N-(2,3,5,6-tetradeuterio-4-phenylphenyl)naphtho[1,2-b][1]benzofuran-7-amine.

Molecular Properties

Compound NameN-(4-dibenzofuran-3-ylphenyl)-N-(2,3,5,6-tetradeuterio-4-phenylphenyl)naphtho[1,2-b][1]benzofuran-7-amine
PubChem CID171738966
Molecular FormulaC46H29NO2
Molecular Weight631.77 g/mol
Exact Mass631.24
IUPAC NameN-(4-dibenzofuran-3-ylphenyl)-N-(2,3,5,6-tetradeuterio-4-phenylphenyl)naphtho[1,2-b][1]benzofuran-7-amine
SMILES[2H]c1c([2H])c(N(c2ccc(-c3ccc4c(c3)oc3ccccc34)cc2)c2cccc3oc4c5ccccc5ccc4c23)c([2H])c([2H])c1-c1ccccc1
InChIInChI=1S/C46H29NO2/c1-2-9-30(10-3-1)31-17-23-35(24-18-31)47(41-14-8-16-43-45(41)40-28-21-33-11-4-5-12-37(33)46(40)49-43)36-25-19-32(20-26-36)34-22-27-39-38-13-6-7-15-42(38)48-44(39)29-34/h1-29H/i17D,18D,23D,24D
InChIKeySXDPVQZOZXXTMY-JWCRDSJKSA-N
XLogP13.44
TPSA29.52 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500631.77
LogP ≤ 513.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

N-(4-naphthalen-1-ylphenyl)-N-(2,3,5,6-tetradeuterio-4-dibenzofuran-3-ylphenyl)naphtho[1,2-b][1]benzofuran-7-amine
CID 171738814
N-(3-naphthalen-2-ylphenyl)-N-(2,3,5,6-tetradeuterio-4-dibenzofuran-3-ylphenyl)naphtho[1,2-b][1]benzofuran-7-amine
CID 171738556
N-(4-dibenzofuran-3-ylphenyl)-N-[2,3,5,6-tetradeuterio-4-(1,3,4,5,6,7,8-heptadeuterionaphthalen-2-yl)phenyl]naphtho[1,2-b][1]benzofuran-7-amine
CID 171737779
N-[2,3,5,6-tetradeuterio-4-(3-naphthalen-2-ylphenyl)phenyl]-N-[2,3,5,6-tetradeuterio-4-(4-phenylphenyl)phenyl]naphtho[1,2-b][1]benzofuran-7-amine
CID 171737811
N-(4-dibenzofuran-3-ylphenyl)-N-(3-phenylphenyl)naphtho[1,2-b][1]benzofuran-7-amine
CID 171738298
N-(3-naphthalen-1-ylphenyl)-N-(2,3,5,6-tetradeuterio-4-dibenzofuran-3-ylphenyl)naphtho[1,2-b][1]benzofuran-7-amine
CID 171738971
N-[4-(3-naphthalen-1-ylphenyl)phenyl]-N-(2,3,5,6-tetradeuterio-4-phenylphenyl)naphtho[1,2-b][1]benzofuran-7-amine
CID 171737296
N-(4-dibenzofuran-1-ylphenyl)-N-[2,3,5,6-tetradeuterio-4-(4-phenylphenyl)phenyl]naphtho[1,2-b][1]benzofuran-7-amine
CID 171739665
N-[2,3,5,6-tetradeuterio-4-(3-naphthalen-1-ylphenyl)phenyl]-N-[2,3,5,6-tetradeuterio-4-(4-phenylphenyl)phenyl]naphtho[1,2-b][1]benzofuran-7-amine
CID 171737613
N-(4-phenylphenyl)-N-(2,3,5,6-tetradeuterio-4-dibenzofuran-4-ylphenyl)naphtho[1,2-b][1]benzofuran-7-amine
CID 171737639
N-(2,3,5,6-tetradeuterio-4-dibenzofuran-1-ylphenyl)-N-[2,3,5,6-tetradeuterio-4-(4-phenylphenyl)phenyl]naphtho[1,2-b][1]benzofuran-7-amine
CID 171737306
N-[4-(4-naphthalen-2-ylphenyl)phenyl]-N-(2,3,5,6-tetradeuterio-4-phenanthren-2-ylphenyl)naphtho[1,2-b][1]benzofuran-7-amine
CID 171738789

Frequently Asked Questions

What is the IUPAC name of N-(4-dibenzofuran-3-ylphenyl)-N-(2,3,5,6-tetradeuterio-4-phenylphenyl)naphtho[1,2-b][1]benzofuran-7-amine?
The IUPAC name of N-(4-dibenzofuran-3-ylphenyl)-N-(2,3,5,6-tetradeuterio-4-phenylphenyl)naphtho[1,2-b][1]benzofuran-7-amine (CID 171738966) is N-(4-dibenzofuran-3-ylphenyl)-N-(2,3,5,6-tetradeuterio-4-phenylphenyl)naphtho[1,2-b][1]benzofuran-7-amine.
What is the SMILES notation for N-(4-dibenzofuran-3-ylphenyl)-N-(2,3,5,6-tetradeuterio-4-phenylphenyl)naphtho[1,2-b][1]benzofuran-7-amine?
The canonical SMILES for N-(4-dibenzofuran-3-ylphenyl)-N-(2,3,5,6-tetradeuterio-4-phenylphenyl)naphtho[1,2-b][1]benzofuran-7-amine is [2H]c1c([2H])c(N(c2ccc(-c3ccc4c(c3)oc3ccccc34)cc2)c2cccc3oc4c5ccccc5ccc4c23)c([2H])c([2H])c1-c1ccccc1.
What is the InChIKey of N-(4-dibenzofuran-3-ylphenyl)-N-(2,3,5,6-tetradeuterio-4-phenylphenyl)naphtho[1,2-b][1]benzofuran-7-amine?
The InChIKey is SXDPVQZOZXXTMY-JWCRDSJKSA-N. The full InChI is InChI=1S/C46H29NO2/c1-2-9-30(10-3-1)31-17-23-35(24-18-31)47(41-14-8-16-43-45(41)40-28-21-33-11-4-5-12-37(33)46(40)49-43)36-25-19-32(20-26-36)34-22-27-39-38-13-6-7-15-42(38)48-44(39)29-34/h1-29H/i17D,18D,23D,24D.
What are the key properties of N-(4-dibenzofuran-3-ylphenyl)-N-(2,3,5,6-tetradeuterio-4-phenylphenyl)naphtho[1,2-b][1]benzofuran-7-amine?
N-(4-dibenzofuran-3-ylphenyl)-N-(2,3,5,6-tetradeuterio-4-phenylphenyl)naphtho[1,2-b][1]benzofuran-7-amine has a molecular weight of 631.77 g/mol, XLogP of 13.44, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-dibenzofuran-3-ylphenyl)-N-(2,3,5,6-tetradeuterio-4-phenylphenyl)naphtho[1,2-b][1]benzofuran-7-amine is sourced from PubChem (CID 171738966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).