7-(6-cyclohexa-2,4-dien-1-yl-2-phenylpyrimidin-4-yl)-N-phenyl-N-(9,9'-spirobi[fluorene]-3-yl)dibenzofuran-1-amine

C59H39N3O — CID 170094653

IUPAC7-(6-cyclohexa-2,4-dien-1-yl-2-phenylpyrimidin-4-yl)-N-phenyl-N-(9,9'-spirobi[fluorene]-3-yl)dibenzofuran-1-amine
SMILESC1=CCC(c2cc(-c3ccc4c(c3)oc3cccc(N(c5ccccc5)c5ccc6c(c5)-c5ccccc5C65c6ccccc6-c6ccccc65)c34)nc(-c3ccccc3)n2)C=C1
InChIInChI=1S/C59H39N3O/c1-4-17-38(18-5-1)52-37-53(61-58(60-52)39-19-6-2-7-20-39)40-31-33-46-56(35-40)63-55-30-16-29-54(57(46)55)62(41-21-8-3-9-22-41)42-32-34-51-47(36-42)45-25-12-15-28-50(45)59(51)48-26-13-10-23-43(48)44-24-11-14-27-49(44)59/h1-17,19-38H,18H2
InChIKeyIWEPKGUNHNYAFP-UHFFFAOYSA-N
MW805.98 g/mol
LogP15.12
Rot. Bonds6

About 7-(6-cyclohexa-2,4-dien-1-yl-2-phenylpyrimidin-4-yl)-N-phenyl-N-(9,9'-spirobi[fluorene]-3-yl)dibenzofuran-1-amine

7-(6-cyclohexa-2,4-dien-1-yl-2-phenylpyrimidin-4-yl)-N-phenyl-N-(9,9'-spirobi[fluorene]-3-yl)dibenzofuran-1-amine (PubChem CID 170094653) has the molecular formula C59H39N3O and a molecular weight of 805.98 g/mol. Its IUPAC name is 7-(6-cyclohexa-2,4-dien-1-yl-2-phenylpyrimidin-4-yl)-N-phenyl-N-(9,9'-spirobi[fluorene]-3-yl)dibenzofuran-1-amine.

Molecular Properties

Compound Name7-(6-cyclohexa-2,4-dien-1-yl-2-phenylpyrimidin-4-yl)-N-phenyl-N-(9,9'-spirobi[fluorene]-3-yl)dibenzofuran-1-amine
PubChem CID170094653
Molecular FormulaC59H39N3O
Molecular Weight805.98 g/mol
Exact Mass805.31
IUPAC Name7-(6-cyclohexa-2,4-dien-1-yl-2-phenylpyrimidin-4-yl)-N-phenyl-N-(9,9'-spirobi[fluorene]-3-yl)dibenzofuran-1-amine
SMILESC1=CCC(c2cc(-c3ccc4c(c3)oc3cccc(N(c5ccccc5)c5ccc6c(c5)-c5ccccc5C65c6ccccc6-c6ccccc65)c34)nc(-c3ccccc3)n2)C=C1
InChIInChI=1S/C59H39N3O/c1-4-17-38(18-5-1)52-37-53(61-58(60-52)39-19-6-2-7-20-39)40-31-33-46-56(35-40)63-55-30-16-29-54(57(46)55)62(41-21-8-3-9-22-41)42-32-34-51-47(36-42)45-25-12-15-28-50(45)59(51)48-26-13-10-23-43(48)44-24-11-14-27-49(44)59/h1-17,19-38H,18H2
InChIKeyIWEPKGUNHNYAFP-UHFFFAOYSA-N
XLogP15.12
TPSA42.16 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms63
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500805.98
LogP ≤ 515.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

7-(4-cyclohexa-2,4-dien-1-yl-6-phenyl-1,3,5-triazin-2-yl)-N-dibenzothiophen-2-yl-N-(4-phenylphenyl)dibenzofuran-1-amine
CID 170094579
7-(4-naphthalen-2-yl-6-phenylpyrimidin-2-yl)-N-phenyl-N-(4-phenylphenyl)dibenzofuran-1-amine
CID 170383587
7-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-N-phenyl-N-(4-phenylphenyl)dibenzofuran-1-amine
CID 170383591
N-(9,9-diphenylfluoren-1-yl)-9-(4,6-diphenyl-1,3,5-triazin-2-yl)-N-phenyldibenzofuran-3-amine
CID 176818069
4-cyclohexa-2,4-dien-1-yl-6-phenyl-2-(8-triphenylen-2-yldibenzofuran-1-yl)pyrimidine
CID 134198873
N-(4-phenylphenyl)-N-(7'-phenyl-9,9'-spirobi[fluorene]-2'-yl)dibenzofuran-1-amine
CID 138717047
4-dibenzofuran-1-yl-2-phenyl-6-spiro[fluorene-9,14'-tetracyclo[13.4.0.02,7.08,13]nonadeca-1(19),2,4,6,8(13),9,11,15,17-nonaene]-10'-ylpyrimidine
CID 153288143
9-[4-(4-fluorophenyl)-6-phenyl-1,3,5-triazin-2-yl]-N-phenyl-N-(9,9'-spirobi[fluorene]-1-yl)dibenzofuran-3-amine
CID 176818367
N-[3-[9-(2,6-diphenylpyrimidin-4-yl)dibenzofuran-3-yl]phenyl]-N-phenylnaphthalen-1-amine
CID 166974750
N-(9,9-dimethylfluoren-2-yl)-8-[4-(4,6-diphenylpyrimidin-2-yl)phenyl]-N-phenyldibenzofuran-1-amine
CID 163862815
N-(3-phenylphenyl)-N-(2-phenyl-9,9'-spirobi[fluorene]-2'-yl)dibenzofuran-1-amine
CID 138717049
2-[9-[4-(4-cyclohexa-2,4-dien-1-yl-6-phenylpyrimidin-2-yl)phenyl]dibenzofuran-4-yl]-4,6-diphenyl-1,3,5-triazine
CID 163580766

Frequently Asked Questions

What is the IUPAC name of 7-(6-cyclohexa-2,4-dien-1-yl-2-phenylpyrimidin-4-yl)-N-phenyl-N-(9,9'-spirobi[fluorene]-3-yl)dibenzofuran-1-amine?
The IUPAC name of 7-(6-cyclohexa-2,4-dien-1-yl-2-phenylpyrimidin-4-yl)-N-phenyl-N-(9,9'-spirobi[fluorene]-3-yl)dibenzofuran-1-amine (CID 170094653) is 7-(6-cyclohexa-2,4-dien-1-yl-2-phenylpyrimidin-4-yl)-N-phenyl-N-(9,9'-spirobi[fluorene]-3-yl)dibenzofuran-1-amine.
What is the SMILES notation for 7-(6-cyclohexa-2,4-dien-1-yl-2-phenylpyrimidin-4-yl)-N-phenyl-N-(9,9'-spirobi[fluorene]-3-yl)dibenzofuran-1-amine?
The canonical SMILES for 7-(6-cyclohexa-2,4-dien-1-yl-2-phenylpyrimidin-4-yl)-N-phenyl-N-(9,9'-spirobi[fluorene]-3-yl)dibenzofuran-1-amine is C1=CCC(c2cc(-c3ccc4c(c3)oc3cccc(N(c5ccccc5)c5ccc6c(c5)-c5ccccc5C65c6ccccc6-c6ccccc65)c34)nc(-c3ccccc3)n2)C=C1.
What is the InChIKey of 7-(6-cyclohexa-2,4-dien-1-yl-2-phenylpyrimidin-4-yl)-N-phenyl-N-(9,9'-spirobi[fluorene]-3-yl)dibenzofuran-1-amine?
The InChIKey is IWEPKGUNHNYAFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C59H39N3O/c1-4-17-38(18-5-1)52-37-53(61-58(60-52)39-19-6-2-7-20-39)40-31-33-46-56(35-40)63-55-30-16-29-54(57(46)55)62(41-21-8-3-9-22-41)42-32-34-51-47(36-42)45-25-12-15-28-50(45)59(51)48-26-13-10-23-43(48)44-24-11-14-27-49(44)59/h1-17,19-38H,18H2.
What are the key properties of 7-(6-cyclohexa-2,4-dien-1-yl-2-phenylpyrimidin-4-yl)-N-phenyl-N-(9,9'-spirobi[fluorene]-3-yl)dibenzofuran-1-amine?
7-(6-cyclohexa-2,4-dien-1-yl-2-phenylpyrimidin-4-yl)-N-phenyl-N-(9,9'-spirobi[fluorene]-3-yl)dibenzofuran-1-amine has a molecular weight of 805.98 g/mol, XLogP of 15.12, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(6-cyclohexa-2,4-dien-1-yl-2-phenylpyrimidin-4-yl)-N-phenyl-N-(9,9'-spirobi[fluorene]-3-yl)dibenzofuran-1-amine is sourced from PubChem (CID 170094653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).