5-[9-(4-dibenzothiophen-4-ylquinazolin-2-yl)carbazol-3-yl]-11,17-difluoro-8,14,22-trioxa-1-azahexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-2,4,6,9(21),10,12,15,17,19-nonaene

C50H24F2N4O3S — CID 148827136

IUPAC5-[9-(4-dibenzothiophen-4-ylquinazolin-2-yl)carbazol-3-yl]-11,17-difluoro-8,14,22-trioxa-1-azahexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-2,4,6,9(21),10,12,15,17,19-nonaene
SMILESFc1cc2c3c(c1)Oc1cc(-c4ccc5c(c4)c4ccccc4n5-c4nc(-c5cccc6c5sc5ccccc56)c5ccccc5n4)cc4c1N3c1c(cc(F)cc1O4)O2
InChIInChI=1S/C50H24F2N4O3S/c51-27-21-40-47-42(23-27)59-43-24-28(52)22-41-48(43)56(47)46-38(57-40)19-26(20-39(46)58-41)25-16-17-37-34(18-25)29-8-2-5-14-36(29)55(37)50-53-35-13-4-1-10-32(35)45(54-50)33-12-7-11-31-30-9-3-6-15-44(30)60-49(31)33/h1-24H
InChIKeyOSYKATNPHGPNTN-UHFFFAOYSA-N
MW798.83 g/mol
LogP14.49
Rot. Bonds3

About 5-[9-(4-dibenzothiophen-4-ylquinazolin-2-yl)carbazol-3-yl]-11,17-difluoro-8,14,22-trioxa-1-azahexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-2,4,6,9(21),10,12,15,17,19-nonaene

5-[9-(4-dibenzothiophen-4-ylquinazolin-2-yl)carbazol-3-yl]-11,17-difluoro-8,14,22-trioxa-1-azahexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-2,4,6,9(21),10,12,15,17,19-nonaene (PubChem CID 148827136) has the molecular formula C50H24F2N4O3S and a molecular weight of 798.83 g/mol. Its IUPAC name is 5-[9-(4-dibenzothiophen-4-ylquinazolin-2-yl)carbazol-3-yl]-11,17-difluoro-8,14,22-trioxa-1-azahexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-2,4,6,9(21),10,12,15,17,19-nonaene.

Molecular Properties

Compound Name5-[9-(4-dibenzothiophen-4-ylquinazolin-2-yl)carbazol-3-yl]-11,17-difluoro-8,14,22-trioxa-1-azahexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-2,4,6,9(21),10,12,15,17,19-nonaene
PubChem CID148827136
Molecular FormulaC50H24F2N4O3S
Molecular Weight798.83 g/mol
Exact Mass798.15
IUPAC Name5-[9-(4-dibenzothiophen-4-ylquinazolin-2-yl)carbazol-3-yl]-11,17-difluoro-8,14,22-trioxa-1-azahexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-2,4,6,9(21),10,12,15,17,19-nonaene
SMILESFc1cc2c3c(c1)Oc1cc(-c4ccc5c(c4)c4ccccc4n5-c4nc(-c5cccc6c5sc5ccccc56)c5ccccc5n4)cc4c1N3c1c(cc(F)cc1O4)O2
InChIInChI=1S/C50H24F2N4O3S/c51-27-21-40-47-42(23-27)59-43-24-28(52)22-41-48(43)56(47)46-38(57-40)19-26(20-39(46)58-41)25-16-17-37-34(18-25)29-8-2-5-14-36(29)55(37)50-53-35-13-4-1-10-32(35)45(54-50)33-12-7-11-31-30-9-3-6-15-44(30)60-49(31)33/h1-24H
InChIKeyOSYKATNPHGPNTN-UHFFFAOYSA-N
XLogP14.49
TPSA61.64 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms60
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500798.83
LogP ≤ 514.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze 5-[9-(4-dibenzothiophen-4-ylquinazolin-2-yl)carbazol-3-yl]-11,17-difluoro-8,14,22-trioxa-1-azahexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-2,4,6,9(21),10,12,15,17,19-nonaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-[9-(4-dibenzothiophen-4-ylquinazolin-2-yl)carbazol-3-yl]-11,17-difluoro-8,14,22-trioxa-1-azahexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-2,4,6,9(21),10,12,15,17,19-nonaene?
The IUPAC name of 5-[9-(4-dibenzothiophen-4-ylquinazolin-2-yl)carbazol-3-yl]-11,17-difluoro-8,14,22-trioxa-1-azahexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-2,4,6,9(21),10,12,15,17,19-nonaene (CID 148827136) is 5-[9-(4-dibenzothiophen-4-ylquinazolin-2-yl)carbazol-3-yl]-11,17-difluoro-8,14,22-trioxa-1-azahexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-2,4,6,9(21),10,12,15,17,19-nonaene.
What is the SMILES notation for 5-[9-(4-dibenzothiophen-4-ylquinazolin-2-yl)carbazol-3-yl]-11,17-difluoro-8,14,22-trioxa-1-azahexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-2,4,6,9(21),10,12,15,17,19-nonaene?
The canonical SMILES for 5-[9-(4-dibenzothiophen-4-ylquinazolin-2-yl)carbazol-3-yl]-11,17-difluoro-8,14,22-trioxa-1-azahexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-2,4,6,9(21),10,12,15,17,19-nonaene is Fc1cc2c3c(c1)Oc1cc(-c4ccc5c(c4)c4ccccc4n5-c4nc(-c5cccc6c5sc5ccccc56)c5ccccc5n4)cc4c1N3c1c(cc(F)cc1O4)O2.
What is the InChIKey of 5-[9-(4-dibenzothiophen-4-ylquinazolin-2-yl)carbazol-3-yl]-11,17-difluoro-8,14,22-trioxa-1-azahexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-2,4,6,9(21),10,12,15,17,19-nonaene?
The InChIKey is OSYKATNPHGPNTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H24F2N4O3S/c51-27-21-40-47-42(23-27)59-43-24-28(52)22-41-48(43)56(47)46-38(57-40)19-26(20-39(46)58-41)25-16-17-37-34(18-25)29-8-2-5-14-36(29)55(37)50-53-35-13-4-1-10-32(35)45(54-50)33-12-7-11-31-30-9-3-6-15-44(30)60-49(31)33/h1-24H.
What are the key properties of 5-[9-(4-dibenzothiophen-4-ylquinazolin-2-yl)carbazol-3-yl]-11,17-difluoro-8,14,22-trioxa-1-azahexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-2,4,6,9(21),10,12,15,17,19-nonaene?
5-[9-(4-dibenzothiophen-4-ylquinazolin-2-yl)carbazol-3-yl]-11,17-difluoro-8,14,22-trioxa-1-azahexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-2,4,6,9(21),10,12,15,17,19-nonaene has a molecular weight of 798.83 g/mol, XLogP of 14.49, 3 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[9-(4-dibenzothiophen-4-ylquinazolin-2-yl)carbazol-3-yl]-11,17-difluoro-8,14,22-trioxa-1-azahexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-2,4,6,9(21),10,12,15,17,19-nonaene is sourced from PubChem (CID 148827136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).