1-N-[4-(1-adamantyl)phenyl]-3-N-dibenzofuran-3-yl-3-N-phenyl-1-N-(4-phenylphenyl)benzene-1,3-diamine

C52H44N2O — CID 155421754

IUPAC1-N-[4-(1-adamantyl)phenyl]-3-N-dibenzofuran-3-yl-3-N-phenyl-1-N-(4-phenylphenyl)benzene-1,3-diamine
SMILESc1ccc(-c2ccc(N(c3ccc(C45CC6CC(CC(C6)C4)C5)cc3)c3cccc(N(c4ccccc4)c4ccc5c(c4)oc4ccccc45)c3)cc2)cc1
InChIInChI=1S/C52H44N2O/c1-3-10-39(11-4-1)40-18-22-43(23-19-40)53(44-24-20-41(21-25-44)52-33-36-28-37(34-52)30-38(29-36)35-52)45-14-9-15-46(31-45)54(42-12-5-2-6-13-42)47-26-27-49-48-16-7-8-17-50(48)55-51(49)32-47/h1-27,31-32,36-38H,28-30,33-35H2
InChIKeySOESRLUCKSOKEP-UHFFFAOYSA-N
MW712.94 g/mol
LogP14.66
Rot. Bonds8

About 1-N-[4-(1-adamantyl)phenyl]-3-N-dibenzofuran-3-yl-3-N-phenyl-1-N-(4-phenylphenyl)benzene-1,3-diamine

1-N-[4-(1-adamantyl)phenyl]-3-N-dibenzofuran-3-yl-3-N-phenyl-1-N-(4-phenylphenyl)benzene-1,3-diamine (PubChem CID 155421754) has the molecular formula C52H44N2O and a molecular weight of 712.94 g/mol. Its IUPAC name is 1-N-[4-(1-adamantyl)phenyl]-3-N-dibenzofuran-3-yl-3-N-phenyl-1-N-(4-phenylphenyl)benzene-1,3-diamine.

Molecular Properties

Compound Name1-N-[4-(1-adamantyl)phenyl]-3-N-dibenzofuran-3-yl-3-N-phenyl-1-N-(4-phenylphenyl)benzene-1,3-diamine
PubChem CID155421754
Molecular FormulaC52H44N2O
Molecular Weight712.94 g/mol
Exact Mass712.35
IUPAC Name1-N-[4-(1-adamantyl)phenyl]-3-N-dibenzofuran-3-yl-3-N-phenyl-1-N-(4-phenylphenyl)benzene-1,3-diamine
SMILESc1ccc(-c2ccc(N(c3ccc(C45CC6CC(CC(C6)C4)C5)cc3)c3cccc(N(c4ccccc4)c4ccc5c(c4)oc4ccccc45)c3)cc2)cc1
InChIInChI=1S/C52H44N2O/c1-3-10-39(11-4-1)40-18-22-43(23-19-40)53(44-24-20-41(21-25-44)52-33-36-28-37(34-52)30-38(29-36)35-52)45-14-9-15-46(31-45)54(42-12-5-2-6-13-42)47-26-27-49-48-16-7-8-17-50(48)55-51(49)32-47/h1-27,31-32,36-38H,28-30,33-35H2
InChIKeySOESRLUCKSOKEP-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

N-[4-[4-(1-adamantyl)phenyl]phenyl]-N-[3-(8-phenylnaphthalen-1-yl)phenyl]dibenzofuran-3-amine
CID 169028650
3-N-dibenzofuran-3-yl-1-N-[4-(3,7-dimethyl-3-bicyclo[3.3.1]nonanyl)phenyl]-3-N-phenyl-1-N-(4-phenylphenyl)benzene-1,3-diamine
CID 155421758
9-N-[4-(1-adamantyl)phenyl]-1-N,1-N-diphenyl-9-N-(4-phenylphenyl)dibenzofuran-1,9-diamine
CID 164843683
4-[4-(1-adamantyl)phenyl]-N-(4-dibenzofuran-1-ylphenyl)-N-[4-(8-phenylnaphthalen-1-yl)phenyl]aniline
CID 169028585
N-[4-[4-(1-adamantyl)phenyl]phenyl]-3-dibenzofuran-4-yl-N-[4-(8-phenylnaphthalen-1-yl)phenyl]aniline
CID 169028672
N-(4-phenylphenyl)-N-[3-[4-(4-phenyl-N-(4-phenylphenyl)anilino)phenyl]phenyl]dibenzofuran-3-amine
CID 118924585
N-[3-(4-phenylphenyl)phenyl]-N-[4-(4-phenylphenyl)phenyl]dibenzofuran-3-amine
CID 121311330
N-phenyl-N-[4-[4-(4-phenyl-N-[4-(3-tricyclo[3.3.1.03,7]nonanyl)phenyl]anilino)phenyl]phenyl]dibenzofuran-2-amine
CID 155421656
N,N-bis(4-phenylphenyl)dibenzofuran-3-amine
CID 121311287
1-N-[4-(1-adamantyl)phenyl]-1-N,6-N-diphenyl-6-N-(4-phenylphenyl)dibenzofuran-1,6-diamine
CID 164768042
N-(4-phenylphenyl)-N-[4-[3-(3-phenylphenyl)phenyl]phenyl]dibenzofuran-3-amine;N-(4-phenylphenyl)-N-[4-[3-[4-(4-phenylphenyl)phenyl]phenyl]phenyl]dibenzofuran-3-amine
CID 160832647
N-[4-[3-(4-phenylphenyl)phenyl]phenyl]-N-[4-[4-(3-phenylphenyl)phenyl]phenyl]dibenzofuran-3-amine
CID 121311288

Frequently Asked Questions

What is the IUPAC name of 1-N-[4-(1-adamantyl)phenyl]-3-N-dibenzofuran-3-yl-3-N-phenyl-1-N-(4-phenylphenyl)benzene-1,3-diamine?
The IUPAC name of 1-N-[4-(1-adamantyl)phenyl]-3-N-dibenzofuran-3-yl-3-N-phenyl-1-N-(4-phenylphenyl)benzene-1,3-diamine (CID 155421754) is 1-N-[4-(1-adamantyl)phenyl]-3-N-dibenzofuran-3-yl-3-N-phenyl-1-N-(4-phenylphenyl)benzene-1,3-diamine.
What is the SMILES notation for 1-N-[4-(1-adamantyl)phenyl]-3-N-dibenzofuran-3-yl-3-N-phenyl-1-N-(4-phenylphenyl)benzene-1,3-diamine?
The canonical SMILES for 1-N-[4-(1-adamantyl)phenyl]-3-N-dibenzofuran-3-yl-3-N-phenyl-1-N-(4-phenylphenyl)benzene-1,3-diamine is c1ccc(-c2ccc(N(c3ccc(C45CC6CC(CC(C6)C4)C5)cc3)c3cccc(N(c4ccccc4)c4ccc5c(c4)oc4ccccc45)c3)cc2)cc1.
What is the InChIKey of 1-N-[4-(1-adamantyl)phenyl]-3-N-dibenzofuran-3-yl-3-N-phenyl-1-N-(4-phenylphenyl)benzene-1,3-diamine?
The InChIKey is SOESRLUCKSOKEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C52H44N2O/c1-3-10-39(11-4-1)40-18-22-43(23-19-40)53(44-24-20-41(21-25-44)52-33-36-28-37(34-52)30-38(29-36)35-52)45-14-9-15-46(31-45)54(42-12-5-2-6-13-42)47-26-27-49-48-16-7-8-17-50(48)55-51(49)32-47/h1-27,31-32,36-38H,28-30,33-35H2.
What are the key properties of 1-N-[4-(1-adamantyl)phenyl]-3-N-dibenzofuran-3-yl-3-N-phenyl-1-N-(4-phenylphenyl)benzene-1,3-diamine?
1-N-[4-(1-adamantyl)phenyl]-3-N-dibenzofuran-3-yl-3-N-phenyl-1-N-(4-phenylphenyl)benzene-1,3-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 1-N-[4-(1-adamantyl)phenyl]-3-N-dibenzofuran-3-yl-3-N-phenyl-1-N-(4-phenylphenyl)benzene-1,3-diamine is sourced from PubChem (CID 155421754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).