2-dibenzofuran-4-yl-4-[6-[4-(3,7-dimethyl-1-bicyclo[3.3.1]nonanyl)phenyl]-3-pyridinyl]-6-(4-phenyldibenzofuran-1-yl)pyrimidine

C56H45N3O2 — CID 170215424

IUPAC2-dibenzofuran-4-yl-4-[6-[4-(3,7-dimethyl-1-bicyclo[3.3.1]nonanyl)phenyl]-3-pyridinyl]-6-(4-phenyldibenzofuran-1-yl)pyrimidine
SMILESCC1CC2CC(C)CC(c3ccc(-c4ccc(-c5cc(-c6ccc(-c7ccccc7)c7oc8ccccc8c67)nc(-c6cccc7c6oc6ccccc67)n5)cn4)cc3)(C1)C2
InChIInChI=1S/C56H45N3O2/c1-34-27-36-28-35(2)31-56(30-34,32-36)40-22-19-38(20-23-40)47-26-21-39(33-57-47)48-29-49(59-55(58-48)46-16-10-15-43-42-13-6-8-17-50(42)60-53(43)46)44-25-24-41(37-11-4-3-5-12-37)54-52(44)45-14-7-9-18-51(45)61-54/h3-26,29,33-36H,27-28,30-32H2,1-2H3
InChIKeyTWTSORPNMRFTED-UHFFFAOYSA-N
MW792.00 g/mol
LogP15.11
Rot. Bonds6

About 2-dibenzofuran-4-yl-4-[6-[4-(3,7-dimethyl-1-bicyclo[3.3.1]nonanyl)phenyl]-3-pyridinyl]-6-(4-phenyldibenzofuran-1-yl)pyrimidine

2-dibenzofuran-4-yl-4-[6-[4-(3,7-dimethyl-1-bicyclo[3.3.1]nonanyl)phenyl]-3-pyridinyl]-6-(4-phenyldibenzofuran-1-yl)pyrimidine (PubChem CID 170215424) has the molecular formula C56H45N3O2 and a molecular weight of 792.00 g/mol. Its IUPAC name is 2-dibenzofuran-4-yl-4-[6-[4-(3,7-dimethyl-1-bicyclo[3.3.1]nonanyl)phenyl]-3-pyridinyl]-6-(4-phenyldibenzofuran-1-yl)pyrimidine.

Molecular Properties

Compound Name2-dibenzofuran-4-yl-4-[6-[4-(3,7-dimethyl-1-bicyclo[3.3.1]nonanyl)phenyl]-3-pyridinyl]-6-(4-phenyldibenzofuran-1-yl)pyrimidine
PubChem CID170215424
Molecular FormulaC56H45N3O2
Molecular Weight792.00 g/mol
Exact Mass791.35
IUPAC Name2-dibenzofuran-4-yl-4-[6-[4-(3,7-dimethyl-1-bicyclo[3.3.1]nonanyl)phenyl]-3-pyridinyl]-6-(4-phenyldibenzofuran-1-yl)pyrimidine
SMILESCC1CC2CC(C)CC(c3ccc(-c4ccc(-c5cc(-c6ccc(-c7ccccc7)c7oc8ccccc8c67)nc(-c6cccc7c6oc6ccccc67)n5)cn4)cc3)(C1)C2
InChIInChI=1S/C56H45N3O2/c1-34-27-36-28-35(2)31-56(30-34,32-36)40-22-19-38(20-23-40)47-26-21-39(33-57-47)48-29-49(59-55(58-48)46-16-10-15-43-42-13-6-8-17-50(42)60-53(43)46)44-25-24-41(37-11-4-3-5-12-37)54-52(44)45-14-7-9-18-51(45)61-54/h3-26,29,33-36H,27-28,30-32H2,1-2H3
InChIKeyTWTSORPNMRFTED-UHFFFAOYSA-N
XLogP15.11
TPSA64.95 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms61
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500792.00
LogP ≤ 515.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 2-dibenzofuran-4-yl-4-[6-[4-(3,7-dimethyl-1-bicyclo[3.3.1]nonanyl)phenyl]-3-pyridinyl]-6-(4-phenyldibenzofuran-1-yl)pyrimidine with MolForge

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Related Compounds

4-[4-[4-(1-adamantyl)phenyl]phenyl]-6-dibenzofuran-1-yl-2-dibenzofuran-3-ylpyrimidine
CID 169054834
4-[3-[4-[6-[4-[(3R,7S)-3,7-dimethyl-1-bicyclo[3.3.1]nonanyl]phenyl]dibenzofuran-1-yl]-6-(3-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]benzonitrile
CID 174077668
2-(1-dibenzofuran-4-yldibenzofuran-4-yl)-4-phenyl-6-(4-phenylphenyl)pyrimidine
CID 157084130
4-[4-(1-dibenzofuran-4-yldibenzofuran-4-yl)phenyl]-6-phenyl-2-(4-phenylphenyl)pyrimidine
CID 158177029
2-[6-[6-[4-(1-adamantyl)phenyl]dibenzofuran-3-yl]dibenzofuran-3-yl]-4-phenyl-6-(2-phenylphenyl)-1,3,5-triazine
CID 169055032
2-[3-[4-(1-adamantyl)phenyl]-5-(4-deuteriophenyl)phenyl]-4,6-di(dibenzofuran-4-yl)-1,3,5-triazine
CID 169054827
4-[4-[4-[4-(1-adamantyl)phenyl]-6-dibenzofuran-4-yl-1,3,5-triazin-2-yl]phenyl]naphthalene-1-carbonitrile
CID 168808589
8-[4-[4-[(3R,7S)-3,7-dimethyl-1-bicyclo[3.3.1]nonanyl]phenyl]-6-phenyl-1,3,5-triazin-2-yl]dibenzofuran-4-carbonitrile
CID 174078764
4-[4-(4-dibenzofuran-4-yldibenzofuran-1-yl)phenyl]-2-phenyl-6-(4-pyridin-2-ylphenyl)pyrimidine
CID 155079198
2-(1-dibenzofuran-4-yldibenzofuran-4-yl)-4-phenyl-6-(3-pyridin-2-ylphenyl)pyrimidine
CID 155079153
4-[3-[4-(1-adamantyl)phenyl]-5-dibenzofuran-4-ylphenyl]-6-(3-isocyanophenyl)-2-phenylpyrimidine
CID 168808033
2-(4-dibenzofuran-4-ylphenyl)-4,6-diphenylpyrimidine
CID 134271754

Frequently Asked Questions

What is the IUPAC name of 2-dibenzofuran-4-yl-4-[6-[4-(3,7-dimethyl-1-bicyclo[3.3.1]nonanyl)phenyl]-3-pyridinyl]-6-(4-phenyldibenzofuran-1-yl)pyrimidine?
The IUPAC name of 2-dibenzofuran-4-yl-4-[6-[4-(3,7-dimethyl-1-bicyclo[3.3.1]nonanyl)phenyl]-3-pyridinyl]-6-(4-phenyldibenzofuran-1-yl)pyrimidine (CID 170215424) is 2-dibenzofuran-4-yl-4-[6-[4-(3,7-dimethyl-1-bicyclo[3.3.1]nonanyl)phenyl]-3-pyridinyl]-6-(4-phenyldibenzofuran-1-yl)pyrimidine.
What is the SMILES notation for 2-dibenzofuran-4-yl-4-[6-[4-(3,7-dimethyl-1-bicyclo[3.3.1]nonanyl)phenyl]-3-pyridinyl]-6-(4-phenyldibenzofuran-1-yl)pyrimidine?
The canonical SMILES for 2-dibenzofuran-4-yl-4-[6-[4-(3,7-dimethyl-1-bicyclo[3.3.1]nonanyl)phenyl]-3-pyridinyl]-6-(4-phenyldibenzofuran-1-yl)pyrimidine is CC1CC2CC(C)CC(c3ccc(-c4ccc(-c5cc(-c6ccc(-c7ccccc7)c7oc8ccccc8c67)nc(-c6cccc7c6oc6ccccc67)n5)cn4)cc3)(C1)C2.
What is the InChIKey of 2-dibenzofuran-4-yl-4-[6-[4-(3,7-dimethyl-1-bicyclo[3.3.1]nonanyl)phenyl]-3-pyridinyl]-6-(4-phenyldibenzofuran-1-yl)pyrimidine?
The InChIKey is TWTSORPNMRFTED-UHFFFAOYSA-N. The full InChI is InChI=1S/C56H45N3O2/c1-34-27-36-28-35(2)31-56(30-34,32-36)40-22-19-38(20-23-40)47-26-21-39(33-57-47)48-29-49(59-55(58-48)46-16-10-15-43-42-13-6-8-17-50(42)60-53(43)46)44-25-24-41(37-11-4-3-5-12-37)54-52(44)45-14-7-9-18-51(45)61-54/h3-26,29,33-36H,27-28,30-32H2,1-2H3.
What are the key properties of 2-dibenzofuran-4-yl-4-[6-[4-(3,7-dimethyl-1-bicyclo[3.3.1]nonanyl)phenyl]-3-pyridinyl]-6-(4-phenyldibenzofuran-1-yl)pyrimidine?
2-dibenzofuran-4-yl-4-[6-[4-(3,7-dimethyl-1-bicyclo[3.3.1]nonanyl)phenyl]-3-pyridinyl]-6-(4-phenyldibenzofuran-1-yl)pyrimidine has a molecular weight of 792.00 g/mol, XLogP of 15.11, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-dibenzofuran-4-yl-4-[6-[4-(3,7-dimethyl-1-bicyclo[3.3.1]nonanyl)phenyl]-3-pyridinyl]-6-(4-phenyldibenzofuran-1-yl)pyrimidine is sourced from PubChem (CID 170215424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).