2-[3-[2-[9-[3-(4,5-dimethyl-1-propan-2-ylimidazol-2-yl)phenyl]carbazol-3-yl]-6-[3-(1,3-oxazol-2-yl)phenyl]-8-(5,8,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-8-yl)dibenzofuran-4-yl]phenyl]-1,3-oxazole

C66H46N8O3 — CID 89096793

IUPAC2-[3-[2-[9-[3-(4,5-dimethyl-1-propan-2-ylimidazol-2-yl)phenyl]carbazol-3-yl]-6-[3-(1,3-oxazol-2-yl)phenyl]-8-(5,8,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-8-yl)dibenzofuran-4-yl]phenyl]-1,3-oxazole
SMILESCc1nc(-c2cccc(-n3c4ccccc4c4cc(-c5cc(-c6cccc(-c7ncco7)c6)c6oc7c(-c8cccc(-c9ncco9)c8)cc(-n8c9cnccc9c9ccncc98)cc7c6c5)ccc43)c2)n(C(C)C)c1C
InChIInChI=1S/C66H46N8O3/c1-38(2)72-40(4)39(3)71-64(72)44-12-9-15-48(30-44)73-58-17-6-5-16-50(58)55-31-41(18-19-59(55)73)47-32-53(42-10-7-13-45(28-42)65-69-24-26-75-65)62-56(33-47)57-35-49(74-60-36-67-22-20-51(60)52-21-23-68-37-61(52)74)34-54(63(57)77-62)43-11-8-14-46(29-43)66-70-25-27-76-66/h5-38H,1-4H3
InChIKeyHQGJPUNGGGUPFO-UHFFFAOYSA-N
MW999.15 g/mol
LogP16.94
Rot. Bonds9

About 2-[3-[2-[9-[3-(4,5-dimethyl-1-propan-2-ylimidazol-2-yl)phenyl]carbazol-3-yl]-6-[3-(1,3-oxazol-2-yl)phenyl]-8-(5,8,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-8-yl)dibenzofuran-4-yl]phenyl]-1,3-oxazole

2-[3-[2-[9-[3-(4,5-dimethyl-1-propan-2-ylimidazol-2-yl)phenyl]carbazol-3-yl]-6-[3-(1,3-oxazol-2-yl)phenyl]-8-(5,8,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-8-yl)dibenzofuran-4-yl]phenyl]-1,3-oxazole (PubChem CID 89096793) has the molecular formula C66H46N8O3 and a molecular weight of 999.15 g/mol. Its IUPAC name is 2-[3-[2-[9-[3-(4,5-dimethyl-1-propan-2-ylimidazol-2-yl)phenyl]carbazol-3-yl]-6-[3-(1,3-oxazol-2-yl)phenyl]-8-(5,8,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-8-yl)dibenzofuran-4-yl]phenyl]-1,3-oxazole.

Molecular Properties

Compound Name2-[3-[2-[9-[3-(4,5-dimethyl-1-propan-2-ylimidazol-2-yl)phenyl]carbazol-3-yl]-6-[3-(1,3-oxazol-2-yl)phenyl]-8-(5,8,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-8-yl)dibenzofuran-4-yl]phenyl]-1,3-oxazole
PubChem CID89096793
Molecular FormulaC66H46N8O3
Molecular Weight999.15 g/mol
Exact Mass998.37
IUPAC Name2-[3-[2-[9-[3-(4,5-dimethyl-1-propan-2-ylimidazol-2-yl)phenyl]carbazol-3-yl]-6-[3-(1,3-oxazol-2-yl)phenyl]-8-(5,8,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-8-yl)dibenzofuran-4-yl]phenyl]-1,3-oxazole
SMILESCc1nc(-c2cccc(-n3c4ccccc4c4cc(-c5cc(-c6cccc(-c7ncco7)c6)c6oc7c(-c8cccc(-c9ncco9)c8)cc(-n8c9cnccc9c9ccncc98)cc7c6c5)ccc43)c2)n(C(C)C)c1C
InChIInChI=1S/C66H46N8O3/c1-38(2)72-40(4)39(3)71-64(72)44-12-9-15-48(30-44)73-58-17-6-5-16-50(58)55-31-41(18-19-59(55)73)47-32-53(42-10-7-13-45(28-42)65-69-24-26-75-65)62-56(33-47)57-35-49(74-60-36-67-22-20-51(60)52-21-23-68-37-61(52)74)34-54(63(57)77-62)43-11-8-14-46(29-43)66-70-25-27-76-66/h5-38H,1-4H3
InChIKeyHQGJPUNGGGUPFO-UHFFFAOYSA-N
XLogP16.94
TPSA118.66 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds9
Heavy Atoms77
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500999.15
LogP ≤ 516.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1011

Analyze 2-[3-[2-[9-[3-(4,5-dimethyl-1-propan-2-ylimidazol-2-yl)phenyl]carbazol-3-yl]-6-[3-(1,3-oxazol-2-yl)phenyl]-8-(5,8,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-8-yl)dibenzofuran-4-yl]phenyl]-1,3-oxazole with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[3-[2-[9-[3-(4,5-dimethyl-1-propan-2-ylimidazol-2-yl)phenyl]carbazol-3-yl]-6-[3-(1,3-oxazol-2-yl)phenyl]-8-(5,8,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-8-yl)dibenzofuran-4-yl]phenyl]-1,3-oxazole?
The IUPAC name of 2-[3-[2-[9-[3-(4,5-dimethyl-1-propan-2-ylimidazol-2-yl)phenyl]carbazol-3-yl]-6-[3-(1,3-oxazol-2-yl)phenyl]-8-(5,8,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-8-yl)dibenzofuran-4-yl]phenyl]-1,3-oxazole (CID 89096793) is 2-[3-[2-[9-[3-(4,5-dimethyl-1-propan-2-ylimidazol-2-yl)phenyl]carbazol-3-yl]-6-[3-(1,3-oxazol-2-yl)phenyl]-8-(5,8,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-8-yl)dibenzofuran-4-yl]phenyl]-1,3-oxazole.
What is the SMILES notation for 2-[3-[2-[9-[3-(4,5-dimethyl-1-propan-2-ylimidazol-2-yl)phenyl]carbazol-3-yl]-6-[3-(1,3-oxazol-2-yl)phenyl]-8-(5,8,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-8-yl)dibenzofuran-4-yl]phenyl]-1,3-oxazole?
The canonical SMILES for 2-[3-[2-[9-[3-(4,5-dimethyl-1-propan-2-ylimidazol-2-yl)phenyl]carbazol-3-yl]-6-[3-(1,3-oxazol-2-yl)phenyl]-8-(5,8,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-8-yl)dibenzofuran-4-yl]phenyl]-1,3-oxazole is Cc1nc(-c2cccc(-n3c4ccccc4c4cc(-c5cc(-c6cccc(-c7ncco7)c6)c6oc7c(-c8cccc(-c9ncco9)c8)cc(-n8c9cnccc9c9ccncc98)cc7c6c5)ccc43)c2)n(C(C)C)c1C.
What is the InChIKey of 2-[3-[2-[9-[3-(4,5-dimethyl-1-propan-2-ylimidazol-2-yl)phenyl]carbazol-3-yl]-6-[3-(1,3-oxazol-2-yl)phenyl]-8-(5,8,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-8-yl)dibenzofuran-4-yl]phenyl]-1,3-oxazole?
The InChIKey is HQGJPUNGGGUPFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C66H46N8O3/c1-38(2)72-40(4)39(3)71-64(72)44-12-9-15-48(30-44)73-58-17-6-5-16-50(58)55-31-41(18-19-59(55)73)47-32-53(42-10-7-13-45(28-42)65-69-24-26-75-65)62-56(33-47)57-35-49(74-60-36-67-22-20-51(60)52-21-23-68-37-61(52)74)34-54(63(57)77-62)43-11-8-14-46(29-43)66-70-25-27-76-66/h5-38H,1-4H3.
What are the key properties of 2-[3-[2-[9-[3-(4,5-dimethyl-1-propan-2-ylimidazol-2-yl)phenyl]carbazol-3-yl]-6-[3-(1,3-oxazol-2-yl)phenyl]-8-(5,8,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-8-yl)dibenzofuran-4-yl]phenyl]-1,3-oxazole?
2-[3-[2-[9-[3-(4,5-dimethyl-1-propan-2-ylimidazol-2-yl)phenyl]carbazol-3-yl]-6-[3-(1,3-oxazol-2-yl)phenyl]-8-(5,8,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-8-yl)dibenzofuran-4-yl]phenyl]-1,3-oxazole has a molecular weight of 999.15 g/mol, XLogP of 16.94, 9 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[2-[9-[3-(4,5-dimethyl-1-propan-2-ylimidazol-2-yl)phenyl]carbazol-3-yl]-6-[3-(1,3-oxazol-2-yl)phenyl]-8-(5,8,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-8-yl)dibenzofuran-4-yl]phenyl]-1,3-oxazole is sourced from PubChem (CID 89096793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).