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

C46H29NOS — CID 171737711

IUPACN-(4-phenylphenyl)-N-(2,3,5,6-tetradeuterio-4-dibenzothiophen-2-ylphenyl)naphtho[1,2-b][1]benzofuran-7-amine
SMILES[2H]c1c([2H])c(N(c2ccc(-c3ccccc3)cc2)c2cccc3oc4c5ccccc5ccc4c23)c([2H])c([2H])c1-c1ccc2sc3ccccc3c2c1
InChIInChI=1S/C46H29NOS/c1-2-9-30(10-3-1)31-17-23-35(24-18-31)47(41-14-8-15-42-45(41)39-27-21-33-11-4-5-12-37(33)46(39)48-42)36-25-19-32(20-26-36)34-22-28-44-40(29-34)38-13-6-7-16-43(38)49-44/h1-29H/i19D,20D,25D,26D
InChIKeyBJWFCTMXOAKLLI-OTBHXADKSA-N
MW647.84 g/mol
LogP13.91
Rot. Bonds5

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

N-(4-phenylphenyl)-N-(2,3,5,6-tetradeuterio-4-dibenzothiophen-2-ylphenyl)naphtho[1,2-b][1]benzofuran-7-amine (PubChem CID 171737711) has the molecular formula C46H29NOS and a molecular weight of 647.84 g/mol. Its IUPAC name is N-(4-phenylphenyl)-N-(2,3,5,6-tetradeuterio-4-dibenzothiophen-2-ylphenyl)naphtho[1,2-b][1]benzofuran-7-amine.

Molecular Properties

Compound NameN-(4-phenylphenyl)-N-(2,3,5,6-tetradeuterio-4-dibenzothiophen-2-ylphenyl)naphtho[1,2-b][1]benzofuran-7-amine
PubChem CID171737711
Molecular FormulaC46H29NOS
Molecular Weight647.84 g/mol
Exact Mass647.22
IUPAC NameN-(4-phenylphenyl)-N-(2,3,5,6-tetradeuterio-4-dibenzothiophen-2-ylphenyl)naphtho[1,2-b][1]benzofuran-7-amine
SMILES[2H]c1c([2H])c(N(c2ccc(-c3ccccc3)cc2)c2cccc3oc4c5ccccc5ccc4c23)c([2H])c([2H])c1-c1ccc2sc3ccccc3c2c1
InChIInChI=1S/C46H29NOS/c1-2-9-30(10-3-1)31-17-23-35(24-18-31)47(41-14-8-15-42-45(41)39-27-21-33-11-4-5-12-37(33)46(39)48-42)36-25-19-32(20-26-36)34-22-28-44-40(29-34)38-13-6-7-16-43(38)49-44/h1-29H/i19D,20D,25D,26D
InChIKeyBJWFCTMXOAKLLI-OTBHXADKSA-N
XLogP13.91
TPSA16.38 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500647.84
LogP ≤ 513.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

N-(4-dibenzothiophen-2-ylphenyl)-N-phenylnaphtho[1,2-b][1]benzofuran-7-amine
CID 171737614
N-(3-dibenzothiophen-2-ylphenyl)-N-[4-(4-phenylphenyl)phenyl]naphtho[1,2-b][1]benzofuran-7-amine
CID 171739447
N-(3-dibenzothiophen-2-ylphenyl)-N-[4-(3,5-diphenylphenyl)phenyl]naphtho[1,2-b][1]benzofuran-7-amine
CID 171738155
N-(4-dibenzofuran-3-ylphenyl)-N-(2,3,5,6-tetradeuterio-4-phenylphenyl)naphtho[1,2-b][1]benzofuran-7-amine
CID 171738966
N-(3-phenylphenyl)-N-(2,3,5,6-tetradeuterio-4-dibenzothiophen-1-ylphenyl)naphtho[1,2-b][1]benzofuran-7-amine
CID 171738490
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-(3-naphthalen-1-ylphenyl)phenyl]-N-(2,3,5,6-tetradeuterio-4-phenylphenyl)naphtho[1,2-b][1]benzofuran-7-amine
CID 171737296
N-dibenzothiophen-3-yl-N-[4-(3,5-diphenylphenyl)phenyl]naphtho[1,2-b][1]benzofuran-7-amine
CID 171737953
N-(4-dibenzothiophen-2-ylphenyl)-2-naphtho[1,2-b][1]benzofuran-7-yl-N-phenylaniline
CID 167330057
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-(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
N-dibenzothiophen-2-yl-N-[4-(8-phenylnaphthalen-1-yl)phenyl]naphtho[1,2-b][1]benzofuran-7-amine
CID 171739402

Frequently Asked Questions

What is the IUPAC name of N-(4-phenylphenyl)-N-(2,3,5,6-tetradeuterio-4-dibenzothiophen-2-ylphenyl)naphtho[1,2-b][1]benzofuran-7-amine?
The IUPAC name of N-(4-phenylphenyl)-N-(2,3,5,6-tetradeuterio-4-dibenzothiophen-2-ylphenyl)naphtho[1,2-b][1]benzofuran-7-amine (CID 171737711) is N-(4-phenylphenyl)-N-(2,3,5,6-tetradeuterio-4-dibenzothiophen-2-ylphenyl)naphtho[1,2-b][1]benzofuran-7-amine.
What is the SMILES notation for N-(4-phenylphenyl)-N-(2,3,5,6-tetradeuterio-4-dibenzothiophen-2-ylphenyl)naphtho[1,2-b][1]benzofuran-7-amine?
The canonical SMILES for N-(4-phenylphenyl)-N-(2,3,5,6-tetradeuterio-4-dibenzothiophen-2-ylphenyl)naphtho[1,2-b][1]benzofuran-7-amine is [2H]c1c([2H])c(N(c2ccc(-c3ccccc3)cc2)c2cccc3oc4c5ccccc5ccc4c23)c([2H])c([2H])c1-c1ccc2sc3ccccc3c2c1.
What is the InChIKey of N-(4-phenylphenyl)-N-(2,3,5,6-tetradeuterio-4-dibenzothiophen-2-ylphenyl)naphtho[1,2-b][1]benzofuran-7-amine?
The InChIKey is BJWFCTMXOAKLLI-OTBHXADKSA-N. The full InChI is InChI=1S/C46H29NOS/c1-2-9-30(10-3-1)31-17-23-35(24-18-31)47(41-14-8-15-42-45(41)39-27-21-33-11-4-5-12-37(33)46(39)48-42)36-25-19-32(20-26-36)34-22-28-44-40(29-34)38-13-6-7-16-43(38)49-44/h1-29H/i19D,20D,25D,26D.
What are the key properties of N-(4-phenylphenyl)-N-(2,3,5,6-tetradeuterio-4-dibenzothiophen-2-ylphenyl)naphtho[1,2-b][1]benzofuran-7-amine?
N-(4-phenylphenyl)-N-(2,3,5,6-tetradeuterio-4-dibenzothiophen-2-ylphenyl)naphtho[1,2-b][1]benzofuran-7-amine has a molecular weight of 647.84 g/mol, XLogP of 13.91, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-phenylphenyl)-N-(2,3,5,6-tetradeuterio-4-dibenzothiophen-2-ylphenyl)naphtho[1,2-b][1]benzofuran-7-amine is sourced from PubChem (CID 171737711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).