3-[2-[3-([1]benzothiolo[2,3-a]carbazol-12-yl)-5-pyrimidin-2-ylphenyl]pyrimidin-4-yl]-11-[3,5-di(pyrimidin-2-yl)phenyl]-[1]benzofuro[3,2-b]carbazole

C64H36N10OS — CID 123299241

IUPAC3-[2-[3-([1]benzothiolo[2,3-a]carbazol-12-yl)-5-pyrimidin-2-ylphenyl]pyrimidin-4-yl]-11-[3,5-di(pyrimidin-2-yl)phenyl]-[1]benzofuro[3,2-b]carbazole
SMILESc1cnc(-c2cc(-c3ncccn3)cc(-n3c4ccccc4c4cc5oc6cc(-c7ccnc(-c8cc(-c9ncccn9)cc(-n9c%10ccccc%10c%10ccc%11c%12ccccc%12sc%11c%109)c8)n7)ccc6c5cc43)c2)nc1
InChIInChI=1S/C64H36N10OS/c1-5-14-54-44(10-1)48-18-19-49-47-12-3-6-15-58(47)76-60(49)59(48)74(54)43-32-40(63-69-25-9-26-70-63)29-41(33-43)64-71-27-20-52(72-64)37-16-17-46-51-35-55-50(36-57(51)75-56(46)34-37)45-11-2-4-13-53(45)73(55)42-30-38(61-65-21-7-22-66-61)28-39(31-42)62-67-23-8-24-68-62/h1-36H
InChIKeyFYOCVXBSFNZRTC-UHFFFAOYSA-N
MW993.13 g/mol
LogP15.64
Rot. Bonds7

About 3-[2-[3-([1]benzothiolo[2,3-a]carbazol-12-yl)-5-pyrimidin-2-ylphenyl]pyrimidin-4-yl]-11-[3,5-di(pyrimidin-2-yl)phenyl]-[1]benzofuro[3,2-b]carbazole

3-[2-[3-([1]benzothiolo[2,3-a]carbazol-12-yl)-5-pyrimidin-2-ylphenyl]pyrimidin-4-yl]-11-[3,5-di(pyrimidin-2-yl)phenyl]-[1]benzofuro[3,2-b]carbazole (PubChem CID 123299241) has the molecular formula C64H36N10OS and a molecular weight of 993.13 g/mol. Its IUPAC name is 3-[2-[3-([1]benzothiolo[2,3-a]carbazol-12-yl)-5-pyrimidin-2-ylphenyl]pyrimidin-4-yl]-11-[3,5-di(pyrimidin-2-yl)phenyl]-[1]benzofuro[3,2-b]carbazole.

Molecular Properties

Compound Name3-[2-[3-([1]benzothiolo[2,3-a]carbazol-12-yl)-5-pyrimidin-2-ylphenyl]pyrimidin-4-yl]-11-[3,5-di(pyrimidin-2-yl)phenyl]-[1]benzofuro[3,2-b]carbazole
PubChem CID123299241
Molecular FormulaC64H36N10OS
Molecular Weight993.13 g/mol
Exact Mass992.28
IUPAC Name3-[2-[3-([1]benzothiolo[2,3-a]carbazol-12-yl)-5-pyrimidin-2-ylphenyl]pyrimidin-4-yl]-11-[3,5-di(pyrimidin-2-yl)phenyl]-[1]benzofuro[3,2-b]carbazole
SMILESc1cnc(-c2cc(-c3ncccn3)cc(-n3c4ccccc4c4cc5oc6cc(-c7ccnc(-c8cc(-c9ncccn9)cc(-n9c%10ccccc%10c%10ccc%11c%12ccccc%12sc%11c%109)c8)n7)ccc6c5cc43)c2)nc1
InChIInChI=1S/C64H36N10OS/c1-5-14-54-44(10-1)48-18-19-49-47-12-3-6-15-58(47)76-60(49)59(48)74(54)43-32-40(63-69-25-9-26-70-63)29-41(33-43)64-71-27-20-52(72-64)37-16-17-46-51-35-55-50(36-57(51)75-56(46)34-37)45-11-2-4-13-53(45)73(55)42-30-38(61-65-21-7-22-66-61)28-39(31-42)62-67-23-8-24-68-62/h1-36H
InChIKeyFYOCVXBSFNZRTC-UHFFFAOYSA-N
XLogP15.64
TPSA126.12 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds7
Heavy Atoms76
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500993.13
LogP ≤ 515.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

Analyze 3-[2-[3-([1]benzothiolo[2,3-a]carbazol-12-yl)-5-pyrimidin-2-ylphenyl]pyrimidin-4-yl]-11-[3,5-di(pyrimidin-2-yl)phenyl]-[1]benzofuro[3,2-b]carbazole with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[2-[3-([1]benzothiolo[2,3-a]carbazol-12-yl)-5-pyrimidin-2-ylphenyl]pyrimidin-4-yl]-11-[3,5-di(pyrimidin-2-yl)phenyl]-[1]benzofuro[3,2-b]carbazole?
The IUPAC name of 3-[2-[3-([1]benzothiolo[2,3-a]carbazol-12-yl)-5-pyrimidin-2-ylphenyl]pyrimidin-4-yl]-11-[3,5-di(pyrimidin-2-yl)phenyl]-[1]benzofuro[3,2-b]carbazole (CID 123299241) is 3-[2-[3-([1]benzothiolo[2,3-a]carbazol-12-yl)-5-pyrimidin-2-ylphenyl]pyrimidin-4-yl]-11-[3,5-di(pyrimidin-2-yl)phenyl]-[1]benzofuro[3,2-b]carbazole.
What is the SMILES notation for 3-[2-[3-([1]benzothiolo[2,3-a]carbazol-12-yl)-5-pyrimidin-2-ylphenyl]pyrimidin-4-yl]-11-[3,5-di(pyrimidin-2-yl)phenyl]-[1]benzofuro[3,2-b]carbazole?
The canonical SMILES for 3-[2-[3-([1]benzothiolo[2,3-a]carbazol-12-yl)-5-pyrimidin-2-ylphenyl]pyrimidin-4-yl]-11-[3,5-di(pyrimidin-2-yl)phenyl]-[1]benzofuro[3,2-b]carbazole is c1cnc(-c2cc(-c3ncccn3)cc(-n3c4ccccc4c4cc5oc6cc(-c7ccnc(-c8cc(-c9ncccn9)cc(-n9c%10ccccc%10c%10ccc%11c%12ccccc%12sc%11c%109)c8)n7)ccc6c5cc43)c2)nc1.
What is the InChIKey of 3-[2-[3-([1]benzothiolo[2,3-a]carbazol-12-yl)-5-pyrimidin-2-ylphenyl]pyrimidin-4-yl]-11-[3,5-di(pyrimidin-2-yl)phenyl]-[1]benzofuro[3,2-b]carbazole?
The InChIKey is FYOCVXBSFNZRTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C64H36N10OS/c1-5-14-54-44(10-1)48-18-19-49-47-12-3-6-15-58(47)76-60(49)59(48)74(54)43-32-40(63-69-25-9-26-70-63)29-41(33-43)64-71-27-20-52(72-64)37-16-17-46-51-35-55-50(36-57(51)75-56(46)34-37)45-11-2-4-13-53(45)73(55)42-30-38(61-65-21-7-22-66-61)28-39(31-42)62-67-23-8-24-68-62/h1-36H.
What are the key properties of 3-[2-[3-([1]benzothiolo[2,3-a]carbazol-12-yl)-5-pyrimidin-2-ylphenyl]pyrimidin-4-yl]-11-[3,5-di(pyrimidin-2-yl)phenyl]-[1]benzofuro[3,2-b]carbazole?
3-[2-[3-([1]benzothiolo[2,3-a]carbazol-12-yl)-5-pyrimidin-2-ylphenyl]pyrimidin-4-yl]-11-[3,5-di(pyrimidin-2-yl)phenyl]-[1]benzofuro[3,2-b]carbazole has a molecular weight of 993.13 g/mol, XLogP of 15.64, 7 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[3-([1]benzothiolo[2,3-a]carbazol-12-yl)-5-pyrimidin-2-ylphenyl]pyrimidin-4-yl]-11-[3,5-di(pyrimidin-2-yl)phenyl]-[1]benzofuro[3,2-b]carbazole is sourced from PubChem (CID 123299241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).