4-[3-[3-(6H-cyclohepta[b][1]benzofuran-4-yl)phenyl]phenyl]-5-(6-dibenzofuran-3-yl-2-phenylpyrimidin-4-yl)benzo[b]carbazole;ethane

C65H45N3O2 — CID 142568613

IUPAC4-[3-[3-(6H-cyclohepta[b][1]benzofuran-4-yl)phenyl]phenyl]-5-(6-dibenzofuran-3-yl-2-phenylpyrimidin-4-yl)benzo[b]carbazole;ethane
SMILESC1=CCc2oc3c(-c4cccc(-c5cccc(-c6cccc7c8cc9ccccc9cc8n(-c8cc(-c9ccc%10c(c9)oc9ccccc9%10)nc(-c9ccccc9)n8)c67)c5)c4)cccc3c2C=C1.CC
InChIInChI=1S/C63H39N3O2.C2H6/c1-3-15-39(16-4-1)63-64-55(46-31-32-51-49-24-9-10-30-57(49)67-59(51)37-46)38-60(65-63)66-56-36-43-18-8-7-17-42(43)35-54(56)52-27-13-25-47(61(52)66)44-21-11-19-40(33-44)41-20-12-22-45(34-41)48-26-14-28-53-50-23-5-2-6-29-58(50)68-62(48)53;1-2/h1-28,30-38H,29H2;1-2H3
InChIKeyMSVMKBWMEDICSI-UHFFFAOYSA-N
MW900.09 g/mol
LogP17.86
Rot. Bonds6

About 4-[3-[3-(6H-cyclohepta[b][1]benzofuran-4-yl)phenyl]phenyl]-5-(6-dibenzofuran-3-yl-2-phenylpyrimidin-4-yl)benzo[b]carbazole;ethane

4-[3-[3-(6H-cyclohepta[b][1]benzofuran-4-yl)phenyl]phenyl]-5-(6-dibenzofuran-3-yl-2-phenylpyrimidin-4-yl)benzo[b]carbazole;ethane (PubChem CID 142568613) has the molecular formula C65H45N3O2 and a molecular weight of 900.09 g/mol. Its IUPAC name is 4-[3-[3-(6H-cyclohepta[b][1]benzofuran-4-yl)phenyl]phenyl]-5-(6-dibenzofuran-3-yl-2-phenylpyrimidin-4-yl)benzo[b]carbazole;ethane.

Molecular Properties

Compound Name4-[3-[3-(6H-cyclohepta[b][1]benzofuran-4-yl)phenyl]phenyl]-5-(6-dibenzofuran-3-yl-2-phenylpyrimidin-4-yl)benzo[b]carbazole;ethane
PubChem CID142568613
Molecular FormulaC65H45N3O2
Molecular Weight900.09 g/mol
Exact Mass899.35
IUPAC Name4-[3-[3-(6H-cyclohepta[b][1]benzofuran-4-yl)phenyl]phenyl]-5-(6-dibenzofuran-3-yl-2-phenylpyrimidin-4-yl)benzo[b]carbazole;ethane
SMILESC1=CCc2oc3c(-c4cccc(-c5cccc(-c6cccc7c8cc9ccccc9cc8n(-c8cc(-c9ccc%10c(c9)oc9ccccc9%10)nc(-c9ccccc9)n8)c67)c5)c4)cccc3c2C=C1.CC
InChIInChI=1S/C63H39N3O2.C2H6/c1-3-15-39(16-4-1)63-64-55(46-31-32-51-49-24-9-10-30-57(49)67-59(51)37-46)38-60(65-63)66-56-36-43-18-8-7-17-42(43)35-54(56)52-27-13-25-47(61(52)66)44-21-11-19-40(33-44)41-20-12-22-45(34-41)48-26-14-28-53-50-23-5-2-6-29-58(50)68-62(48)53;1-2/h1-28,30-38H,29H2;1-2H3
InChIKeyMSVMKBWMEDICSI-UHFFFAOYSA-N
XLogP17.86
TPSA56.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms70
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500900.09
LogP ≤ 517.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

4-[3-(3-dibenzofuran-4-ylphenyl)phenyl]-5-(4-dibenzofuran-3-yl-6-phenyl-1,3,5-triazin-2-yl)benzo[b]carbazole
CID 142567912
4-(3-dibenzofuran-4-ylphenyl)-5-(4-dibenzofuran-3-yl-6-phenyl-1,3,5-triazin-2-yl)benzo[b]carbazole;ethane
CID 142568556
1-(3-dibenzofuran-4-ylphenyl)-9-(6-dibenzofuran-3-yl-2-phenylpyrimidin-4-yl)-3-phenylcarbazole
CID 142568974
1-(3-dibenzofuran-4-ylphenyl)-9-[3-[3-(4-dibenzofuran-3-yl-6-phenyl-1,3,5-triazin-2-yl)phenyl]phenyl]carbazole;ethane
CID 142568284
1-(3-dibenzofuran-4-ylphenyl)-9-[4-(4-dibenzofuran-3-yl-6-phenyl-1,3,5-triazin-2-yl)phenyl]carbazole;ethane
CID 142567985
2-dibenzofuran-3-yl-4-[3-[3-(6-naphtho[2,3-b][1]benzofuran-3-yl-2-phenylpyrimidin-4-yl)phenyl]phenyl]-6-(3-phenylphenyl)-1,3,5-triazine;2,4-dinaphthalen-1-yl-6-[3-[3-(6-naphtho[2,3-b][1]benzofuran-3-yl-2-phenylpyrimidin-4-yl)phenyl]phenyl]-1,3,5-triazine;2-[3-[3-(6-naphtho[2,3-b][1]benzofuran-3-yl-2-phenylpyrimidin-4-yl)phenyl]phenyl]-4-phenyl-6-(6-phenyldibenzofuran-4-yl)-1,3,5-triazine
CID 159392397
1-[3-(6H-cyclohepta[b][1]benzothiol-4-yl)-5-phenylphenyl]-6-dibenzofuran-4-yl-9-(4-dibenzofuran-3-yl-6-phenyl-1,3,5-triazin-2-yl)carbazole
CID 142568365
12-(2-dibenzofuran-4-yl-6-phenylpyrimidin-4-yl)-11-phenylindolo[2,3-a]carbazole;12-(6-dibenzofuran-3-yl-2-phenylpyrimidin-4-yl)-11-phenylindolo[2,3-a]carbazole
CID 159993428
4-dibenzofuran-2-yl-5-[3-(4-dibenzofuran-3-yl-6-phenyl-1,3,5-triazin-2-yl)phenyl]benzo[b]carbazole;propane
CID 142570608
4-dibenzofuran-4-yl-5-[4,6-di(dibenzofuran-3-yl)-1,3,5-triazin-2-yl]benzo[b]carbazole
CID 142570342
4-dibenzofuran-2-yl-5-[4-phenyl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]benzo[b]carbazole
CID 142571859
12-(4-dibenzofuran-3-yl-6-phenyl-1,3,5-triazin-2-yl)-12-azapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,13,15,17,19-decaene
CID 166917707

Frequently Asked Questions

What is the IUPAC name of 4-[3-[3-(6H-cyclohepta[b][1]benzofuran-4-yl)phenyl]phenyl]-5-(6-dibenzofuran-3-yl-2-phenylpyrimidin-4-yl)benzo[b]carbazole;ethane?
The IUPAC name of 4-[3-[3-(6H-cyclohepta[b][1]benzofuran-4-yl)phenyl]phenyl]-5-(6-dibenzofuran-3-yl-2-phenylpyrimidin-4-yl)benzo[b]carbazole;ethane (CID 142568613) is 4-[3-[3-(6H-cyclohepta[b][1]benzofuran-4-yl)phenyl]phenyl]-5-(6-dibenzofuran-3-yl-2-phenylpyrimidin-4-yl)benzo[b]carbazole;ethane.
What is the SMILES notation for 4-[3-[3-(6H-cyclohepta[b][1]benzofuran-4-yl)phenyl]phenyl]-5-(6-dibenzofuran-3-yl-2-phenylpyrimidin-4-yl)benzo[b]carbazole;ethane?
The canonical SMILES for 4-[3-[3-(6H-cyclohepta[b][1]benzofuran-4-yl)phenyl]phenyl]-5-(6-dibenzofuran-3-yl-2-phenylpyrimidin-4-yl)benzo[b]carbazole;ethane is C1=CCc2oc3c(-c4cccc(-c5cccc(-c6cccc7c8cc9ccccc9cc8n(-c8cc(-c9ccc%10c(c9)oc9ccccc9%10)nc(-c9ccccc9)n8)c67)c5)c4)cccc3c2C=C1.CC.
What is the InChIKey of 4-[3-[3-(6H-cyclohepta[b][1]benzofuran-4-yl)phenyl]phenyl]-5-(6-dibenzofuran-3-yl-2-phenylpyrimidin-4-yl)benzo[b]carbazole;ethane?
The InChIKey is MSVMKBWMEDICSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C63H39N3O2.C2H6/c1-3-15-39(16-4-1)63-64-55(46-31-32-51-49-24-9-10-30-57(49)67-59(51)37-46)38-60(65-63)66-56-36-43-18-8-7-17-42(43)35-54(56)52-27-13-25-47(61(52)66)44-21-11-19-40(33-44)41-20-12-22-45(34-41)48-26-14-28-53-50-23-5-2-6-29-58(50)68-62(48)53;1-2/h1-28,30-38H,29H2;1-2H3.
What are the key properties of 4-[3-[3-(6H-cyclohepta[b][1]benzofuran-4-yl)phenyl]phenyl]-5-(6-dibenzofuran-3-yl-2-phenylpyrimidin-4-yl)benzo[b]carbazole;ethane?
4-[3-[3-(6H-cyclohepta[b][1]benzofuran-4-yl)phenyl]phenyl]-5-(6-dibenzofuran-3-yl-2-phenylpyrimidin-4-yl)benzo[b]carbazole;ethane has a molecular weight of 900.09 g/mol, XLogP of 17.86, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[3-(6H-cyclohepta[b][1]benzofuran-4-yl)phenyl]phenyl]-5-(6-dibenzofuran-3-yl-2-phenylpyrimidin-4-yl)benzo[b]carbazole;ethane is sourced from PubChem (CID 142568613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).