3-[9-[7-(4-cyclohexa-1,5-dien-1-yl-6-phenylpyrimidin-2-yl)-8,9-dihydrodibenzofuran-4-yl]carbazol-3-yl]-9-phenylcarbazole

C58H40N4O — CID 146335767

IUPAC3-[9-[7-(4-cyclohexa-1,5-dien-1-yl-6-phenylpyrimidin-2-yl)-8,9-dihydrodibenzofuran-4-yl]carbazol-3-yl]-9-phenylcarbazole
SMILESC1=CC(c2cc(-c3ccccc3)nc(C3=Cc4oc5c(-n6c7ccccc7c7cc(-c8ccc9c(c8)c8ccccc8n9-c8ccccc8)ccc76)cccc5c4CC3)n2)=CCC1
InChIInChI=1S/C58H40N4O/c1-4-15-37(16-5-1)49-36-50(38-17-6-2-7-18-38)60-58(59-49)41-27-30-45-46-23-14-26-55(57(46)63-56(45)35-41)62-52-25-13-11-22-44(52)48-34-40(29-32-54(48)62)39-28-31-53-47(33-39)43-21-10-12-24-51(43)61(53)42-19-8-3-9-20-42/h1,3-6,8-26,28-29,31-36H,2,7,27,30H2
InChIKeyNURBWWALFLFDBT-UHFFFAOYSA-N
MW808.99 g/mol
LogP14.97
Rot. Bonds6

About 3-[9-[7-(4-cyclohexa-1,5-dien-1-yl-6-phenylpyrimidin-2-yl)-8,9-dihydrodibenzofuran-4-yl]carbazol-3-yl]-9-phenylcarbazole

3-[9-[7-(4-cyclohexa-1,5-dien-1-yl-6-phenylpyrimidin-2-yl)-8,9-dihydrodibenzofuran-4-yl]carbazol-3-yl]-9-phenylcarbazole (PubChem CID 146335767) has the molecular formula C58H40N4O and a molecular weight of 808.99 g/mol. Its IUPAC name is 3-[9-[7-(4-cyclohexa-1,5-dien-1-yl-6-phenylpyrimidin-2-yl)-8,9-dihydrodibenzofuran-4-yl]carbazol-3-yl]-9-phenylcarbazole.

Molecular Properties

Compound Name3-[9-[7-(4-cyclohexa-1,5-dien-1-yl-6-phenylpyrimidin-2-yl)-8,9-dihydrodibenzofuran-4-yl]carbazol-3-yl]-9-phenylcarbazole
PubChem CID146335767
Molecular FormulaC58H40N4O
Molecular Weight808.99 g/mol
Exact Mass808.32
IUPAC Name3-[9-[7-(4-cyclohexa-1,5-dien-1-yl-6-phenylpyrimidin-2-yl)-8,9-dihydrodibenzofuran-4-yl]carbazol-3-yl]-9-phenylcarbazole
SMILESC1=CC(c2cc(-c3ccccc3)nc(C3=Cc4oc5c(-n6c7ccccc7c7cc(-c8ccc9c(c8)c8ccccc8n9-c8ccccc8)ccc76)cccc5c4CC3)n2)=CCC1
InChIInChI=1S/C58H40N4O/c1-4-15-37(16-5-1)49-36-50(38-17-6-2-7-18-38)60-58(59-49)41-27-30-45-46-23-14-26-55(57(46)63-56(45)35-41)62-52-25-13-11-22-44(52)48-34-40(29-32-54(48)62)39-28-31-53-47(33-39)43-21-10-12-24-51(43)61(53)42-19-8-3-9-20-42/h1,3-6,8-26,28-29,31-36H,2,7,27,30H2
InChIKeyNURBWWALFLFDBT-UHFFFAOYSA-N
XLogP14.97
TPSA48.78 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms63
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500808.99
LogP ≤ 514.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

2-[9-(2-cyclohexa-1,5-dien-1-yl-6-phenylpyrimidin-4-yl)carbazol-3-yl]-9-phenylcarbazole
CID 153146709
9-[3-[8-[4-(6-cyclohexa-1,5-dien-1-yl-2-phenylpyrimidin-4-yl)phenyl]naphthalen-2-yl]phenyl]carbazole
CID 137381788
9-[4-[6-(4-cyclohexa-1,5-dien-1-ylphenyl)-2-phenylpyrimidin-4-yl]phenyl]carbazole
CID 145283567
9-[4-carbazol-9-yl-2-(4-cyclohexa-1,5-dien-1-yl-6-phenylpyrimidin-2-yl)phenyl]carbazole
CID 155071269
9-[4-[3-[4-(2-cyclohexa-1,5-dien-1-yl-6-phenylpyrimidin-4-yl)phenyl]-5-(3,5-diphenylphenyl)phenyl]phenyl]carbazole
CID 67950891
9-[9-(4-cyclohexa-1,5-dien-1-yl-6-phenyl-1,3,5-triazin-2-yl)dibenzofuran-4-yl]-3-phenylcarbazole
CID 166988116
3-[9-[2-carbazol-9-yl-5-(4-cyclohexa-1,5-dien-1-yl-6-phenyl-1,3,5-triazin-2-yl)phenyl]carbazol-2-yl]-9-phenylcarbazole
CID 166701858
9-(4-cyclohexa-1,5-dien-1-ylphenyl)-3-phenylcarbazole
CID 130456805
3-[6-(4-cyclohexa-1,5-dien-1-yl-6-phenyl-1,3,5-triazin-2-yl)dibenzofuran-2-yl]-9-phenyl-6-(9-phenylcarbazol-3-yl)carbazole
CID 155401241
9-[4-[5-[4-(2-cyclohexa-1,5-dien-1-yl-6-phenylpyrimidin-4-yl)phenyl]naphthalen-2-yl]phenyl]carbazole
CID 137381386
2-[4-(4-cyclohexa-1,5-dien-1-yl-6-phenylpyrimidin-2-yl)phenyl]-9-(4-dibenzothiophen-4-ylphenyl)carbazole
CID 122591922
3-(3-carbazol-9-ylphenyl)-6-[3-[6-[4-[6-[3-[9-(4,6-diphenylpyrimidin-2-yl)carbazol-3-yl]carbazol-9-yl]dibenzofuran-2-yl]phenyl]-2-phenylpyrimidin-4-yl]phenyl]-9-phenylcarbazole
CID 139524597

Frequently Asked Questions

What is the IUPAC name of 3-[9-[7-(4-cyclohexa-1,5-dien-1-yl-6-phenylpyrimidin-2-yl)-8,9-dihydrodibenzofuran-4-yl]carbazol-3-yl]-9-phenylcarbazole?
The IUPAC name of 3-[9-[7-(4-cyclohexa-1,5-dien-1-yl-6-phenylpyrimidin-2-yl)-8,9-dihydrodibenzofuran-4-yl]carbazol-3-yl]-9-phenylcarbazole (CID 146335767) is 3-[9-[7-(4-cyclohexa-1,5-dien-1-yl-6-phenylpyrimidin-2-yl)-8,9-dihydrodibenzofuran-4-yl]carbazol-3-yl]-9-phenylcarbazole.
What is the SMILES notation for 3-[9-[7-(4-cyclohexa-1,5-dien-1-yl-6-phenylpyrimidin-2-yl)-8,9-dihydrodibenzofuran-4-yl]carbazol-3-yl]-9-phenylcarbazole?
The canonical SMILES for 3-[9-[7-(4-cyclohexa-1,5-dien-1-yl-6-phenylpyrimidin-2-yl)-8,9-dihydrodibenzofuran-4-yl]carbazol-3-yl]-9-phenylcarbazole is C1=CC(c2cc(-c3ccccc3)nc(C3=Cc4oc5c(-n6c7ccccc7c7cc(-c8ccc9c(c8)c8ccccc8n9-c8ccccc8)ccc76)cccc5c4CC3)n2)=CCC1.
What is the InChIKey of 3-[9-[7-(4-cyclohexa-1,5-dien-1-yl-6-phenylpyrimidin-2-yl)-8,9-dihydrodibenzofuran-4-yl]carbazol-3-yl]-9-phenylcarbazole?
The InChIKey is NURBWWALFLFDBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C58H40N4O/c1-4-15-37(16-5-1)49-36-50(38-17-6-2-7-18-38)60-58(59-49)41-27-30-45-46-23-14-26-55(57(46)63-56(45)35-41)62-52-25-13-11-22-44(52)48-34-40(29-32-54(48)62)39-28-31-53-47(33-39)43-21-10-12-24-51(43)61(53)42-19-8-3-9-20-42/h1,3-6,8-26,28-29,31-36H,2,7,27,30H2.
What are the key properties of 3-[9-[7-(4-cyclohexa-1,5-dien-1-yl-6-phenylpyrimidin-2-yl)-8,9-dihydrodibenzofuran-4-yl]carbazol-3-yl]-9-phenylcarbazole?
3-[9-[7-(4-cyclohexa-1,5-dien-1-yl-6-phenylpyrimidin-2-yl)-8,9-dihydrodibenzofuran-4-yl]carbazol-3-yl]-9-phenylcarbazole has a molecular weight of 808.99 g/mol, XLogP of 14.97, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[9-[7-(4-cyclohexa-1,5-dien-1-yl-6-phenylpyrimidin-2-yl)-8,9-dihydrodibenzofuran-4-yl]carbazol-3-yl]-9-phenylcarbazole is sourced from PubChem (CID 146335767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).