N-dibenzofuran-3-yl-9-(4,6-diphenylpyrimidin-2-yl)-N-[3-(2-phenylphenyl)phenyl]dibenzofuran-3-amine

C58H37N3O2 — CID 171597034

IUPACN-dibenzofuran-3-yl-9-(4,6-diphenylpyrimidin-2-yl)-N-[3-(2-phenylphenyl)phenyl]dibenzofuran-3-amine
SMILESc1ccc(-c2cc(-c3ccccc3)nc(-c3cccc4oc5cc(N(c6cccc(-c7ccccc7-c7ccccc7)c6)c6ccc7c(c6)oc6ccccc67)ccc5c34)n2)cc1
InChIInChI=1S/C58H37N3O2/c1-4-16-38(17-5-1)45-24-10-11-25-46(45)41-22-14-23-42(34-41)61(43-30-32-48-47-26-12-13-28-53(47)62-55(48)35-43)44-31-33-49-56(36-44)63-54-29-15-27-50(57(49)54)58-59-51(39-18-6-2-7-19-39)37-52(60-58)40-20-8-3-9-21-40/h1-37H
InChIKeyXBLLTYRMKLKZNS-UHFFFAOYSA-N
MW807.95 g/mol
LogP16.08
Rot. Bonds8

About N-dibenzofuran-3-yl-9-(4,6-diphenylpyrimidin-2-yl)-N-[3-(2-phenylphenyl)phenyl]dibenzofuran-3-amine

N-dibenzofuran-3-yl-9-(4,6-diphenylpyrimidin-2-yl)-N-[3-(2-phenylphenyl)phenyl]dibenzofuran-3-amine (PubChem CID 171597034) has the molecular formula C58H37N3O2 and a molecular weight of 807.95 g/mol. Its IUPAC name is N-dibenzofuran-3-yl-9-(4,6-diphenylpyrimidin-2-yl)-N-[3-(2-phenylphenyl)phenyl]dibenzofuran-3-amine.

Molecular Properties

Compound NameN-dibenzofuran-3-yl-9-(4,6-diphenylpyrimidin-2-yl)-N-[3-(2-phenylphenyl)phenyl]dibenzofuran-3-amine
PubChem CID171597034
Molecular FormulaC58H37N3O2
Molecular Weight807.95 g/mol
Exact Mass807.29
IUPAC NameN-dibenzofuran-3-yl-9-(4,6-diphenylpyrimidin-2-yl)-N-[3-(2-phenylphenyl)phenyl]dibenzofuran-3-amine
SMILESc1ccc(-c2cc(-c3ccccc3)nc(-c3cccc4oc5cc(N(c6cccc(-c7ccccc7-c7ccccc7)c6)c6ccc7c(c6)oc6ccccc67)ccc5c34)n2)cc1
InChIInChI=1S/C58H37N3O2/c1-4-16-38(17-5-1)45-24-10-11-25-46(45)41-22-14-23-42(34-41)61(43-30-32-48-47-26-12-13-28-53(47)62-55(48)35-43)44-31-33-49-56(36-44)63-54-29-15-27-50(57(49)54)58-59-51(39-18-6-2-7-19-39)37-52(60-58)40-20-8-3-9-21-40/h1-37H
InChIKeyXBLLTYRMKLKZNS-UHFFFAOYSA-N
XLogP16.08
TPSA55.30 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms63
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500807.95
LogP ≤ 516.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

9-(4,6-diphenyl-1,3,5-triazin-2-yl)-N-phenyl-N-[3-(2-phenylphenyl)phenyl]dibenzofuran-3-amine
CID 171597177
2-dibenzofuran-1-yl-4-dibenzofuran-3-yl-6-(4-phenylphenyl)pyrimidine
CID 139304383
N,N-bis(4-dibenzofuran-3-ylphenyl)-3-(2-phenylphenyl)aniline
CID 129130047
N-(3-phenylphenyl)-N-[4-[4-(2-phenylphenyl)phenyl]phenyl]dibenzofuran-3-amine;N-(4-phenylphenyl)-N-[3-[4-(4-phenylphenyl)phenyl]phenyl]dibenzofuran-3-amine;N-(4-phenylphenyl)-N-[4-[3-(4-phenylphenyl)phenyl]phenyl]dibenzofuran-3-amine
CID 158679681
N-[3-[2-(cyclohexen-1-yl)phenyl]phenyl]-N-dibenzofuran-3-yl-9-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzofuran-3-amine
CID 171597004
N,N-diphenyl-9-[4-phenyl-6-(3-phenylphenyl)-1,3,5-triazin-2-yl]dibenzofuran-3-amine
CID 171597046
N-phenyl-N-(4-phenylphenyl)-9-[4-(4-phenylphenyl)quinazolin-2-yl]dibenzofuran-3-amine
CID 171597107
2-[2-[3-(4-dibenzofuran-1-ylphenyl)-4-(4,6-diphenylpyrimidin-2-yl)phenyl]phenyl]-4,6-diphenylpyrimidine
CID 174268136
N,N-bis(4-phenylphenyl)-9-[4-phenyl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]dibenzofuran-3-amine
CID 176818480
N-(2-dibenzofuran-1-ylphenyl)-N-[3-(2-naphthalen-1-ylphenyl)phenyl]dibenzofuran-3-amine
CID 167325582
N-[3-[9-(2,6-diphenylpyrimidin-4-yl)dibenzofuran-3-yl]phenyl]-N-phenylnaphthalen-1-amine
CID 166974750
2-dibenzofuran-1-yl-4-dibenzofuran-3-yl-6-[2-(4-phenylphenyl)phenyl]-1,3,5-triazine
CID 163961134

Frequently Asked Questions

What is the IUPAC name of N-dibenzofuran-3-yl-9-(4,6-diphenylpyrimidin-2-yl)-N-[3-(2-phenylphenyl)phenyl]dibenzofuran-3-amine?
The IUPAC name of N-dibenzofuran-3-yl-9-(4,6-diphenylpyrimidin-2-yl)-N-[3-(2-phenylphenyl)phenyl]dibenzofuran-3-amine (CID 171597034) is N-dibenzofuran-3-yl-9-(4,6-diphenylpyrimidin-2-yl)-N-[3-(2-phenylphenyl)phenyl]dibenzofuran-3-amine.
What is the SMILES notation for N-dibenzofuran-3-yl-9-(4,6-diphenylpyrimidin-2-yl)-N-[3-(2-phenylphenyl)phenyl]dibenzofuran-3-amine?
The canonical SMILES for N-dibenzofuran-3-yl-9-(4,6-diphenylpyrimidin-2-yl)-N-[3-(2-phenylphenyl)phenyl]dibenzofuran-3-amine is c1ccc(-c2cc(-c3ccccc3)nc(-c3cccc4oc5cc(N(c6cccc(-c7ccccc7-c7ccccc7)c6)c6ccc7c(c6)oc6ccccc67)ccc5c34)n2)cc1.
What is the InChIKey of N-dibenzofuran-3-yl-9-(4,6-diphenylpyrimidin-2-yl)-N-[3-(2-phenylphenyl)phenyl]dibenzofuran-3-amine?
The InChIKey is XBLLTYRMKLKZNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C58H37N3O2/c1-4-16-38(17-5-1)45-24-10-11-25-46(45)41-22-14-23-42(34-41)61(43-30-32-48-47-26-12-13-28-53(47)62-55(48)35-43)44-31-33-49-56(36-44)63-54-29-15-27-50(57(49)54)58-59-51(39-18-6-2-7-19-39)37-52(60-58)40-20-8-3-9-21-40/h1-37H.
What are the key properties of N-dibenzofuran-3-yl-9-(4,6-diphenylpyrimidin-2-yl)-N-[3-(2-phenylphenyl)phenyl]dibenzofuran-3-amine?
N-dibenzofuran-3-yl-9-(4,6-diphenylpyrimidin-2-yl)-N-[3-(2-phenylphenyl)phenyl]dibenzofuran-3-amine has a molecular weight of 807.95 g/mol, XLogP of 16.08, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-dibenzofuran-3-yl-9-(4,6-diphenylpyrimidin-2-yl)-N-[3-(2-phenylphenyl)phenyl]dibenzofuran-3-amine is sourced from PubChem (CID 171597034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).