9-N-[4-(1-adamantyl)phenyl]-1-N,1-N-diphenyl-9-N-(4-phenylphenyl)dibenzofuran-1,9-diamine

C52H44N2O — CID 164843683

IUPAC9-N-[4-(1-adamantyl)phenyl]-1-N,1-N-diphenyl-9-N-(4-phenylphenyl)dibenzofuran-1,9-diamine
SMILESc1ccc(-c2ccc(N(c3ccc(C45CC6CC(CC(C6)C4)C5)cc3)c3cccc4oc5cccc(N(c6ccccc6)c6ccccc6)c5c34)cc2)cc1
InChIInChI=1S/C52H44N2O/c1-4-12-39(13-5-1)40-22-26-44(27-23-40)54(45-28-24-41(25-29-45)52-33-36-30-37(34-52)32-38(31-36)35-52)47-19-11-21-49-51(47)50-46(18-10-20-48(50)55-49)53(42-14-6-2-7-15-42)43-16-8-3-9-17-43/h1-29,36-38H,30-35H2
InChIKeyLBMZHHGOMCKLIV-UHFFFAOYSA-N
MW712.94 g/mol
LogP14.66
Rot. Bonds8

About 9-N-[4-(1-adamantyl)phenyl]-1-N,1-N-diphenyl-9-N-(4-phenylphenyl)dibenzofuran-1,9-diamine

9-N-[4-(1-adamantyl)phenyl]-1-N,1-N-diphenyl-9-N-(4-phenylphenyl)dibenzofuran-1,9-diamine (PubChem CID 164843683) has the molecular formula C52H44N2O and a molecular weight of 712.94 g/mol. Its IUPAC name is 9-N-[4-(1-adamantyl)phenyl]-1-N,1-N-diphenyl-9-N-(4-phenylphenyl)dibenzofuran-1,9-diamine.

Molecular Properties

Compound Name9-N-[4-(1-adamantyl)phenyl]-1-N,1-N-diphenyl-9-N-(4-phenylphenyl)dibenzofuran-1,9-diamine
PubChem CID164843683
Molecular FormulaC52H44N2O
Molecular Weight712.94 g/mol
Exact Mass712.35
IUPAC Name9-N-[4-(1-adamantyl)phenyl]-1-N,1-N-diphenyl-9-N-(4-phenylphenyl)dibenzofuran-1,9-diamine
SMILESc1ccc(-c2ccc(N(c3ccc(C45CC6CC(CC(C6)C4)C5)cc3)c3cccc4oc5cccc(N(c6ccccc6)c6ccccc6)c5c34)cc2)cc1
InChIInChI=1S/C52H44N2O/c1-4-12-39(13-5-1)40-22-26-44(27-23-40)54(45-28-24-41(25-29-45)52-33-36-30-37(34-52)32-38(31-36)35-52)47-19-11-21-49-51(47)50-46(18-10-20-48(50)55-49)53(42-14-6-2-7-15-42)43-16-8-3-9-17-43/h1-29,36-38H,30-35H2
InChIKeyLBMZHHGOMCKLIV-UHFFFAOYSA-N
XLogP14.66
TPSA19.62 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500712.94
LogP ≤ 514.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

1-N-[4-(1-adamantyl)phenyl]-1-N,6-N-diphenyl-6-N-(4-phenylphenyl)dibenzofuran-1,6-diamine
CID 164768042
1-N-[4-(1-adamantyl)phenyl]-3-N-dibenzofuran-3-yl-3-N-phenyl-1-N-(4-phenylphenyl)benzene-1,3-diamine
CID 155421754
4-[4-(1-adamantyl)phenyl]-N-(4-dibenzofuran-1-ylphenyl)-N-[4-(8-phenylnaphthalen-1-yl)phenyl]aniline
CID 169028585
N-[4-[6-[4-(1-adamantyl)phenyl]naphthalen-2-yl]phenyl]-4-phenyl-N-(4-phenylphenyl)aniline
CID 139352768
N-[4-[4-(1-adamantyl)phenyl]phenyl]-N-[3-(8-phenylnaphthalen-1-yl)phenyl]dibenzofuran-3-amine
CID 169028650
3-phenyl-N-[4-[4-(4-phenyl-N-(4-phenylphenyl)anilino)phenyl]phenyl]-N-[4-(1-tricyclo[3.3.1.03,7]nonanyl)phenyl]aniline
CID 155421593
N-[8-[4-(1-adamantyl)phenyl]dibenzofuran-1-yl]-9-phenyl-N-[3-(9-phenylfluoren-9-yl)phenyl]dibenzofuran-2-amine
CID 176759710
6-N-[4-(1-adamantyl)phenyl]-2-N,2-N,6-N-triphenyldibenzofuran-2,6-diamine
CID 164768089
N-[4-[4-(1-adamantyl)phenyl]phenyl]-3-dibenzofuran-4-yl-N-[4-(8-phenylnaphthalen-1-yl)phenyl]aniline
CID 169028672
2-N-[4-(1-adamantyl)phenyl]-9,9-dimethyl-7-N,7-N-diphenyl-2-N-(4-phenylphenyl)fluorene-2,7-diamine
CID 164768061
2,6-bis(1-adamantyl)-9-N,9-N,10-N,10-N-tetrakis(4-phenylphenyl)anthracene-9,10-diamine
CID 59861526
N-[4-[4-[N-[4-(1-adamantyl)phenyl]-4-(4-methylphenyl)anilino]phenyl]phenyl]-3,4-diphenyl-N-(4-phenylphenyl)aniline
CID 164768070

Frequently Asked Questions

What is the IUPAC name of 9-N-[4-(1-adamantyl)phenyl]-1-N,1-N-diphenyl-9-N-(4-phenylphenyl)dibenzofuran-1,9-diamine?
The IUPAC name of 9-N-[4-(1-adamantyl)phenyl]-1-N,1-N-diphenyl-9-N-(4-phenylphenyl)dibenzofuran-1,9-diamine (CID 164843683) is 9-N-[4-(1-adamantyl)phenyl]-1-N,1-N-diphenyl-9-N-(4-phenylphenyl)dibenzofuran-1,9-diamine.
What is the SMILES notation for 9-N-[4-(1-adamantyl)phenyl]-1-N,1-N-diphenyl-9-N-(4-phenylphenyl)dibenzofuran-1,9-diamine?
The canonical SMILES for 9-N-[4-(1-adamantyl)phenyl]-1-N,1-N-diphenyl-9-N-(4-phenylphenyl)dibenzofuran-1,9-diamine is c1ccc(-c2ccc(N(c3ccc(C45CC6CC(CC(C6)C4)C5)cc3)c3cccc4oc5cccc(N(c6ccccc6)c6ccccc6)c5c34)cc2)cc1.
What is the InChIKey of 9-N-[4-(1-adamantyl)phenyl]-1-N,1-N-diphenyl-9-N-(4-phenylphenyl)dibenzofuran-1,9-diamine?
The InChIKey is LBMZHHGOMCKLIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C52H44N2O/c1-4-12-39(13-5-1)40-22-26-44(27-23-40)54(45-28-24-41(25-29-45)52-33-36-30-37(34-52)32-38(31-36)35-52)47-19-11-21-49-51(47)50-46(18-10-20-48(50)55-49)53(42-14-6-2-7-15-42)43-16-8-3-9-17-43/h1-29,36-38H,30-35H2.
What are the key properties of 9-N-[4-(1-adamantyl)phenyl]-1-N,1-N-diphenyl-9-N-(4-phenylphenyl)dibenzofuran-1,9-diamine?
9-N-[4-(1-adamantyl)phenyl]-1-N,1-N-diphenyl-9-N-(4-phenylphenyl)dibenzofuran-1,9-diamine has a molecular weight of 712.94 g/mol, XLogP of 14.66, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 9-N-[4-(1-adamantyl)phenyl]-1-N,1-N-diphenyl-9-N-(4-phenylphenyl)dibenzofuran-1,9-diamine is sourced from PubChem (CID 164843683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).