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

C67H47N7O3 — CID 90441482

IUPAC2-[3-[2-(5,11-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-8-yl)-8-[9-[3-(4,5-dimethyl-1-propan-2-ylimidazol-2-yl)phenyl]carbazol-3-yl]-6-[3-(1,3-oxazol-2-yl)phenyl]dibenzofuran-4-yl]phenyl]-1,3-oxazole
SMILESCc1nc(-c2cccc(-n3c4ccccc4c4cc(-c5cc(-c6cccc(-c7ncco7)c6)c6oc7c(-c8cccc(-c9ncco9)c8)cc(C8c9cnccc9-c9ccncc98)cc7c6c5)ccc43)c2)n(C(C)C)c1C
InChIInChI=1S/C67H47N7O3/c1-38(2)73-40(4)39(3)72-65(73)44-12-9-15-49(30-44)74-60-17-6-5-16-52(60)55-31-41(18-19-61(55)74)47-32-53(42-10-7-13-45(28-42)66-70-24-26-75-66)63-56(33-47)57-35-48(62-58-36-68-22-20-50(58)51-21-23-69-37-59(51)62)34-54(64(57)77-63)43-11-8-14-46(29-43)67-71-25-27-76-67/h5-38,62H,1-4H3
InChIKeyKSSRFEJZXYRFTK-UHFFFAOYSA-N
MW998.16 g/mol
LogP17.01
Rot. Bonds9

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

2-[3-[2-(5,11-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-8-yl)-8-[9-[3-(4,5-dimethyl-1-propan-2-ylimidazol-2-yl)phenyl]carbazol-3-yl]-6-[3-(1,3-oxazol-2-yl)phenyl]dibenzofuran-4-yl]phenyl]-1,3-oxazole (PubChem CID 90441482) has the molecular formula C67H47N7O3 and a molecular weight of 998.16 g/mol. Its IUPAC name is 2-[3-[2-(5,11-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-8-yl)-8-[9-[3-(4,5-dimethyl-1-propan-2-ylimidazol-2-yl)phenyl]carbazol-3-yl]-6-[3-(1,3-oxazol-2-yl)phenyl]dibenzofuran-4-yl]phenyl]-1,3-oxazole.

Molecular Properties

Compound Name2-[3-[2-(5,11-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-8-yl)-8-[9-[3-(4,5-dimethyl-1-propan-2-ylimidazol-2-yl)phenyl]carbazol-3-yl]-6-[3-(1,3-oxazol-2-yl)phenyl]dibenzofuran-4-yl]phenyl]-1,3-oxazole
PubChem CID90441482
Molecular FormulaC67H47N7O3
Molecular Weight998.16 g/mol
Exact Mass997.37
IUPAC Name2-[3-[2-(5,11-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-8-yl)-8-[9-[3-(4,5-dimethyl-1-propan-2-ylimidazol-2-yl)phenyl]carbazol-3-yl]-6-[3-(1,3-oxazol-2-yl)phenyl]dibenzofuran-4-yl]phenyl]-1,3-oxazole
SMILESCc1nc(-c2cccc(-n3c4ccccc4c4cc(-c5cc(-c6cccc(-c7ncco7)c6)c6oc7c(-c8cccc(-c9ncco9)c8)cc(C8c9cnccc9-c9ccncc98)cc7c6c5)ccc43)c2)n(C(C)C)c1C
InChIInChI=1S/C67H47N7O3/c1-38(2)73-40(4)39(3)72-65(73)44-12-9-15-49(30-44)74-60-17-6-5-16-52(60)55-31-41(18-19-61(55)74)47-32-53(42-10-7-13-45(28-42)66-70-24-26-75-66)63-56(33-47)57-35-48(62-58-36-68-22-20-50(58)51-21-23-69-37-59(51)62)34-54(64(57)77-63)43-11-8-14-46(29-43)67-71-25-27-76-67/h5-38,62H,1-4H3
InChIKeyKSSRFEJZXYRFTK-UHFFFAOYSA-N
XLogP17.01
TPSA113.73 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms77
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500998.16
LogP ≤ 517.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Analyze 2-[3-[2-(5,11-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-8-yl)-8-[9-[3-(4,5-dimethyl-1-propan-2-ylimidazol-2-yl)phenyl]carbazol-3-yl]-6-[3-(1,3-oxazol-2-yl)phenyl]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-(5,11-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-8-yl)-8-[9-[3-(4,5-dimethyl-1-propan-2-ylimidazol-2-yl)phenyl]carbazol-3-yl]-6-[3-(1,3-oxazol-2-yl)phenyl]dibenzofuran-4-yl]phenyl]-1,3-oxazole?
The IUPAC name of 2-[3-[2-(5,11-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-8-yl)-8-[9-[3-(4,5-dimethyl-1-propan-2-ylimidazol-2-yl)phenyl]carbazol-3-yl]-6-[3-(1,3-oxazol-2-yl)phenyl]dibenzofuran-4-yl]phenyl]-1,3-oxazole (CID 90441482) is 2-[3-[2-(5,11-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-8-yl)-8-[9-[3-(4,5-dimethyl-1-propan-2-ylimidazol-2-yl)phenyl]carbazol-3-yl]-6-[3-(1,3-oxazol-2-yl)phenyl]dibenzofuran-4-yl]phenyl]-1,3-oxazole.
What is the SMILES notation for 2-[3-[2-(5,11-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-8-yl)-8-[9-[3-(4,5-dimethyl-1-propan-2-ylimidazol-2-yl)phenyl]carbazol-3-yl]-6-[3-(1,3-oxazol-2-yl)phenyl]dibenzofuran-4-yl]phenyl]-1,3-oxazole?
The canonical SMILES for 2-[3-[2-(5,11-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-8-yl)-8-[9-[3-(4,5-dimethyl-1-propan-2-ylimidazol-2-yl)phenyl]carbazol-3-yl]-6-[3-(1,3-oxazol-2-yl)phenyl]dibenzofuran-4-yl]phenyl]-1,3-oxazole is Cc1nc(-c2cccc(-n3c4ccccc4c4cc(-c5cc(-c6cccc(-c7ncco7)c6)c6oc7c(-c8cccc(-c9ncco9)c8)cc(C8c9cnccc9-c9ccncc98)cc7c6c5)ccc43)c2)n(C(C)C)c1C.
What is the InChIKey of 2-[3-[2-(5,11-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-8-yl)-8-[9-[3-(4,5-dimethyl-1-propan-2-ylimidazol-2-yl)phenyl]carbazol-3-yl]-6-[3-(1,3-oxazol-2-yl)phenyl]dibenzofuran-4-yl]phenyl]-1,3-oxazole?
The InChIKey is KSSRFEJZXYRFTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C67H47N7O3/c1-38(2)73-40(4)39(3)72-65(73)44-12-9-15-49(30-44)74-60-17-6-5-16-52(60)55-31-41(18-19-61(55)74)47-32-53(42-10-7-13-45(28-42)66-70-24-26-75-66)63-56(33-47)57-35-48(62-58-36-68-22-20-50(58)51-21-23-69-37-59(51)62)34-54(64(57)77-63)43-11-8-14-46(29-43)67-71-25-27-76-67/h5-38,62H,1-4H3.
What are the key properties of 2-[3-[2-(5,11-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-8-yl)-8-[9-[3-(4,5-dimethyl-1-propan-2-ylimidazol-2-yl)phenyl]carbazol-3-yl]-6-[3-(1,3-oxazol-2-yl)phenyl]dibenzofuran-4-yl]phenyl]-1,3-oxazole?
2-[3-[2-(5,11-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-8-yl)-8-[9-[3-(4,5-dimethyl-1-propan-2-ylimidazol-2-yl)phenyl]carbazol-3-yl]-6-[3-(1,3-oxazol-2-yl)phenyl]dibenzofuran-4-yl]phenyl]-1,3-oxazole has a molecular weight of 998.16 g/mol, XLogP of 17.01, 9 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[2-(5,11-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-8-yl)-8-[9-[3-(4,5-dimethyl-1-propan-2-ylimidazol-2-yl)phenyl]carbazol-3-yl]-6-[3-(1,3-oxazol-2-yl)phenyl]dibenzofuran-4-yl]phenyl]-1,3-oxazole is sourced from PubChem (CID 90441482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).