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

C46H29NOS — CID 171738490

IUPACN-(3-phenylphenyl)-N-(2,3,5,6-tetradeuterio-4-dibenzothiophen-1-ylphenyl)naphtho[1,2-b][1]benzofuran-7-amine
SMILES[2H]c1c([2H])c(N(c2cccc(-c3ccccc3)c2)c2cccc3oc4c5ccccc5ccc4c23)c([2H])c([2H])c1-c1cccc2sc3ccccc3c12
InChIInChI=1S/C46H29NOS/c1-2-11-30(12-3-1)33-14-8-15-35(29-33)47(40-19-10-20-41-45(40)39-28-25-31-13-4-5-16-37(31)46(39)48-41)34-26-23-32(24-27-34)36-18-9-22-43-44(36)38-17-6-7-21-42(38)49-43/h1-29H/i23D,24D,26D,27D
InChIKeySLKDLEZWVBSNBH-NZZKWTKHSA-N
MW647.84 g/mol
LogP13.91
Rot. Bonds5

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

N-(3-phenylphenyl)-N-(2,3,5,6-tetradeuterio-4-dibenzothiophen-1-ylphenyl)naphtho[1,2-b][1]benzofuran-7-amine (PubChem CID 171738490) has the molecular formula C46H29NOS and a molecular weight of 647.84 g/mol. Its IUPAC name is N-(3-phenylphenyl)-N-(2,3,5,6-tetradeuterio-4-dibenzothiophen-1-ylphenyl)naphtho[1,2-b][1]benzofuran-7-amine.

Molecular Properties

Compound NameN-(3-phenylphenyl)-N-(2,3,5,6-tetradeuterio-4-dibenzothiophen-1-ylphenyl)naphtho[1,2-b][1]benzofuran-7-amine
PubChem CID171738490
Molecular FormulaC46H29NOS
Molecular Weight647.84 g/mol
Exact Mass647.22
IUPAC NameN-(3-phenylphenyl)-N-(2,3,5,6-tetradeuterio-4-dibenzothiophen-1-ylphenyl)naphtho[1,2-b][1]benzofuran-7-amine
SMILES[2H]c1c([2H])c(N(c2cccc(-c3ccccc3)c2)c2cccc3oc4c5ccccc5ccc4c23)c([2H])c([2H])c1-c1cccc2sc3ccccc3c12
InChIInChI=1S/C46H29NOS/c1-2-11-30(12-3-1)33-14-8-15-35(29-33)47(40-19-10-20-41-45(40)39-28-25-31-13-4-5-16-37(31)46(39)48-41)34-26-23-32(24-27-34)36-18-9-22-43-44(36)38-17-6-7-21-42(38)49-43/h1-29H/i23D,24D,26D,27D
InChIKeySLKDLEZWVBSNBH-NZZKWTKHSA-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-(3-dibenzothiophen-1-ylphenyl)-N-phenylnaphtho[1,2-b][1]benzofuran-7-amine
CID 171738819
N-(3-dibenzothiophen-1-ylphenyl)-N-(2-phenylphenyl)naphtho[1,2-b][1]benzofuran-7-amine
CID 171738717
N-(4-phenylphenyl)-N-(2,3,5,6-tetradeuterio-4-dibenzothiophen-2-ylphenyl)naphtho[1,2-b][1]benzofuran-7-amine
CID 171737711
N-(3-dibenzothiophen-1-ylphenyl)-N-(2,3,5,6-tetradeuterio-4-naphthalen-1-ylphenyl)dibenzofuran-4-amine
CID 168767291
N-(3-dibenzothiophen-2-ylphenyl)-N-[4-(4-phenylphenyl)phenyl]naphtho[1,2-b][1]benzofuran-7-amine
CID 171739447
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-(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-(3-dibenzothiophen-2-ylphenyl)-N-[4-(3,5-diphenylphenyl)phenyl]naphtho[1,2-b][1]benzofuran-7-amine
CID 171738155
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-dibenzothiophen-1-ylphenyl)-N-(4-naphthalen-2-ylphenyl)-3-naphtho[1,2-b][1]benzofuran-7-ylaniline
CID 167330248
N-(3-dibenzothiophen-2-ylphenyl)-N-(2-phenylphenyl)naphtho[1,2-b][1]benzofuran-7-amine
CID 171738238
N-(3-dibenzothiophen-1-ylphenyl)-N-[3-(9-phenylcarbazol-3-yl)phenyl]naphtho[1,2-b][1]benzofuran-7-amine
CID 171737389

Frequently Asked Questions

What is the IUPAC name of N-(3-phenylphenyl)-N-(2,3,5,6-tetradeuterio-4-dibenzothiophen-1-ylphenyl)naphtho[1,2-b][1]benzofuran-7-amine?
The IUPAC name of N-(3-phenylphenyl)-N-(2,3,5,6-tetradeuterio-4-dibenzothiophen-1-ylphenyl)naphtho[1,2-b][1]benzofuran-7-amine (CID 171738490) is N-(3-phenylphenyl)-N-(2,3,5,6-tetradeuterio-4-dibenzothiophen-1-ylphenyl)naphtho[1,2-b][1]benzofuran-7-amine.
What is the SMILES notation for N-(3-phenylphenyl)-N-(2,3,5,6-tetradeuterio-4-dibenzothiophen-1-ylphenyl)naphtho[1,2-b][1]benzofuran-7-amine?
The canonical SMILES for N-(3-phenylphenyl)-N-(2,3,5,6-tetradeuterio-4-dibenzothiophen-1-ylphenyl)naphtho[1,2-b][1]benzofuran-7-amine is [2H]c1c([2H])c(N(c2cccc(-c3ccccc3)c2)c2cccc3oc4c5ccccc5ccc4c23)c([2H])c([2H])c1-c1cccc2sc3ccccc3c12.
What is the InChIKey of N-(3-phenylphenyl)-N-(2,3,5,6-tetradeuterio-4-dibenzothiophen-1-ylphenyl)naphtho[1,2-b][1]benzofuran-7-amine?
The InChIKey is SLKDLEZWVBSNBH-NZZKWTKHSA-N. The full InChI is InChI=1S/C46H29NOS/c1-2-11-30(12-3-1)33-14-8-15-35(29-33)47(40-19-10-20-41-45(40)39-28-25-31-13-4-5-16-37(31)46(39)48-41)34-26-23-32(24-27-34)36-18-9-22-43-44(36)38-17-6-7-21-42(38)49-43/h1-29H/i23D,24D,26D,27D.
What are the key properties of N-(3-phenylphenyl)-N-(2,3,5,6-tetradeuterio-4-dibenzothiophen-1-ylphenyl)naphtho[1,2-b][1]benzofuran-7-amine?
N-(3-phenylphenyl)-N-(2,3,5,6-tetradeuterio-4-dibenzothiophen-1-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-(3-phenylphenyl)-N-(2,3,5,6-tetradeuterio-4-dibenzothiophen-1-ylphenyl)naphtho[1,2-b][1]benzofuran-7-amine is sourced from PubChem (CID 171738490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).