2-dibenzofuran-1-yl-4-[4-[4-[4-(5-isocyanonaphthalen-1-yl)phenyl]fluoranthen-3-yl]phenyl]-6-phenylpyrimidine

C61H35N3O — CID 165376360

IUPAC2-dibenzofuran-1-yl-4-[4-[4-[4-(5-isocyanonaphthalen-1-yl)phenyl]fluoranthen-3-yl]phenyl]-6-phenylpyrimidine
SMILES[C-]#[N+]c1cccc2c(-c3ccc(-c4ccc5c6c(ccc(-c7ccc(-c8cc(-c9ccccc9)nc(-c9cccc%10oc%11ccccc%11c9%10)n8)cc7)c46)-c4ccccc4-5)cc3)cccc12
InChIInChI=1S/C61H35N3O/c1-62-53-21-10-18-45-42(17-9-19-48(45)53)37-24-26-38(27-25-37)43-32-34-49-46-14-5-6-15-47(46)50-35-33-44(59(43)60(49)50)39-28-30-41(31-29-39)55-36-54(40-12-3-2-4-13-40)63-61(64-55)52-20-11-23-57-58(52)51-16-7-8-22-56(51)65-57/h2-36H
InChIKeyDMBKVPNDOPQZIO-UHFFFAOYSA-N
MW825.97 g/mol
LogP16.88
Rot. Bonds6

About 2-dibenzofuran-1-yl-4-[4-[4-[4-(5-isocyanonaphthalen-1-yl)phenyl]fluoranthen-3-yl]phenyl]-6-phenylpyrimidine

2-dibenzofuran-1-yl-4-[4-[4-[4-(5-isocyanonaphthalen-1-yl)phenyl]fluoranthen-3-yl]phenyl]-6-phenylpyrimidine (PubChem CID 165376360) has the molecular formula C61H35N3O and a molecular weight of 825.97 g/mol. Its IUPAC name is 2-dibenzofuran-1-yl-4-[4-[4-[4-(5-isocyanonaphthalen-1-yl)phenyl]fluoranthen-3-yl]phenyl]-6-phenylpyrimidine.

Molecular Properties

Compound Name2-dibenzofuran-1-yl-4-[4-[4-[4-(5-isocyanonaphthalen-1-yl)phenyl]fluoranthen-3-yl]phenyl]-6-phenylpyrimidine
PubChem CID165376360
Molecular FormulaC61H35N3O
Molecular Weight825.97 g/mol
Exact Mass825.28
IUPAC Name2-dibenzofuran-1-yl-4-[4-[4-[4-(5-isocyanonaphthalen-1-yl)phenyl]fluoranthen-3-yl]phenyl]-6-phenylpyrimidine
SMILES[C-]#[N+]c1cccc2c(-c3ccc(-c4ccc5c6c(ccc(-c7ccc(-c8cc(-c9ccccc9)nc(-c9cccc%10oc%11ccccc%11c9%10)n8)cc7)c46)-c4ccccc4-5)cc3)cccc12
InChIInChI=1S/C61H35N3O/c1-62-53-21-10-18-45-42(17-9-19-48(45)53)37-24-26-38(27-25-37)43-32-34-49-46-14-5-6-15-47(46)50-35-33-44(59(43)60(49)50)39-28-30-41(31-29-39)55-36-54(40-12-3-2-4-13-40)63-61(64-55)52-20-11-23-57-58(52)51-16-7-8-22-56(51)65-57/h2-36H
InChIKeyDMBKVPNDOPQZIO-UHFFFAOYSA-N
XLogP16.88
TPSA43.28 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms65
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500825.97
LogP ≤ 516.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

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Related Compounds

2-(1-dibenzofuran-1-yldibenzofuran-4-yl)-4-phenyl-6-(4-phenylphenyl)pyrimidine
CID 160830138
2-[2-[3-(4-dibenzofuran-1-ylphenyl)-4-(4,6-diphenylpyrimidin-2-yl)phenyl]phenyl]-4,6-diphenylpyrimidine
CID 174268136
2-(4-dibenzofuran-1-ylphenyl)-4-phenyl-6-(4-phenylphenyl)pyrimidine
CID 139304376
4-[4-(4-dibenzofuran-1-ylphenyl)phenyl]-2-phenyl-6-(4-phenylphenyl)pyrimidine
CID 121460855
4-(4-dibenzofuran-1-ylphenyl)-2-(3-phenylphenyl)-6-(4-phenylphenyl)pyrimidine
CID 139304375
2-[4-(2-isocyanophenyl)phenyl]-4-phenyl-6-(9-phenyldibenzofuran-3-yl)-1,3,5-triazine
CID 168774617
2-dibenzofuran-1-yl-4-dibenzofuran-3-yl-6-(4-phenylphenyl)pyrimidine
CID 139304383
4-(3-dibenzofuran-1-ylphenyl)-6-(4-dibenzofuran-1-ylphenyl)-2-(4-phenylphenyl)pyrimidine
CID 139304966
2-(1-dibenzofuran-1-yldibenzofuran-4-yl)-4-phenyl-6-(4-pyridin-4-ylphenyl)pyrimidine
CID 155079316
4-(4-dibenzofuran-1-ylphenyl)-2-methyl-6-phenylpyrimidine
CID 149347803
4-(4-dibenzofuran-1-ylnaphthalen-1-yl)-2-phenyl-6-(5-phenylnaphthalen-1-yl)pyrimidine
CID 176632187
4-(3-dibenzofuran-1-yl-5-naphthalen-1-ylphenyl)-6-phenyl-2-(2-phenylphenyl)pyrimidine
CID 171584694

Frequently Asked Questions

What is the IUPAC name of 2-dibenzofuran-1-yl-4-[4-[4-[4-(5-isocyanonaphthalen-1-yl)phenyl]fluoranthen-3-yl]phenyl]-6-phenylpyrimidine?
The IUPAC name of 2-dibenzofuran-1-yl-4-[4-[4-[4-(5-isocyanonaphthalen-1-yl)phenyl]fluoranthen-3-yl]phenyl]-6-phenylpyrimidine (CID 165376360) is 2-dibenzofuran-1-yl-4-[4-[4-[4-(5-isocyanonaphthalen-1-yl)phenyl]fluoranthen-3-yl]phenyl]-6-phenylpyrimidine.
What is the SMILES notation for 2-dibenzofuran-1-yl-4-[4-[4-[4-(5-isocyanonaphthalen-1-yl)phenyl]fluoranthen-3-yl]phenyl]-6-phenylpyrimidine?
The canonical SMILES for 2-dibenzofuran-1-yl-4-[4-[4-[4-(5-isocyanonaphthalen-1-yl)phenyl]fluoranthen-3-yl]phenyl]-6-phenylpyrimidine is [C-]#[N+]c1cccc2c(-c3ccc(-c4ccc5c6c(ccc(-c7ccc(-c8cc(-c9ccccc9)nc(-c9cccc%10oc%11ccccc%11c9%10)n8)cc7)c46)-c4ccccc4-5)cc3)cccc12.
What is the InChIKey of 2-dibenzofuran-1-yl-4-[4-[4-[4-(5-isocyanonaphthalen-1-yl)phenyl]fluoranthen-3-yl]phenyl]-6-phenylpyrimidine?
The InChIKey is DMBKVPNDOPQZIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C61H35N3O/c1-62-53-21-10-18-45-42(17-9-19-48(45)53)37-24-26-38(27-25-37)43-32-34-49-46-14-5-6-15-47(46)50-35-33-44(59(43)60(49)50)39-28-30-41(31-29-39)55-36-54(40-12-3-2-4-13-40)63-61(64-55)52-20-11-23-57-58(52)51-16-7-8-22-56(51)65-57/h2-36H.
What are the key properties of 2-dibenzofuran-1-yl-4-[4-[4-[4-(5-isocyanonaphthalen-1-yl)phenyl]fluoranthen-3-yl]phenyl]-6-phenylpyrimidine?
2-dibenzofuran-1-yl-4-[4-[4-[4-(5-isocyanonaphthalen-1-yl)phenyl]fluoranthen-3-yl]phenyl]-6-phenylpyrimidine has a molecular weight of 825.97 g/mol, XLogP of 16.88, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-dibenzofuran-1-yl-4-[4-[4-[4-(5-isocyanonaphthalen-1-yl)phenyl]fluoranthen-3-yl]phenyl]-6-phenylpyrimidine is sourced from PubChem (CID 165376360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).