triphenyl-[11-[4-(4-phenyl-6,7-dihydroquinazolin-2-yl)phenyl]-[1]benzofuro[3,2-b]carbazol-8-yl]-λ4-sulfane

C56H39N3OS — CID 129238885

IUPACtriphenyl-[11-[4-(4-phenyl-6,7-dihydroquinazolin-2-yl)phenyl]-[1]benzofuro[3,2-b]carbazol-8-yl]-λ4-sulfane
SMILESC1=c2nc(-c3ccc(-n4c5ccc(S(c6ccccc6)(c6ccccc6)c6ccccc6)cc5c5cc6oc7ccccc7c6cc54)cc3)nc(-c3ccccc3)c2=CCC1
InChIInChI=1S/C56H39N3OS/c1-5-17-38(18-6-1)55-46-26-13-15-27-50(46)57-56(58-55)39-29-31-40(32-30-39)59-51-34-33-44(35-47(51)48-37-54-49(36-52(48)59)45-25-14-16-28-53(45)60-54)61(41-19-7-2-8-20-41,42-21-9-3-10-22-42)43-23-11-4-12-24-43/h1-12,14,16-37H,13,15H2
InChIKeyXGPJESNBKRXDDG-UHFFFAOYSA-N
MW802.01 g/mol
LogP13.50
Rot. Bonds7

About triphenyl-[11-[4-(4-phenyl-6,7-dihydroquinazolin-2-yl)phenyl]-[1]benzofuro[3,2-b]carbazol-8-yl]-λ4-sulfane

triphenyl-[11-[4-(4-phenyl-6,7-dihydroquinazolin-2-yl)phenyl]-[1]benzofuro[3,2-b]carbazol-8-yl]-λ4-sulfane (PubChem CID 129238885) has the molecular formula C56H39N3OS and a molecular weight of 802.01 g/mol. Its IUPAC name is triphenyl-[11-[4-(4-phenyl-6,7-dihydroquinazolin-2-yl)phenyl]-[1]benzofuro[3,2-b]carbazol-8-yl]-λ4-sulfane.

Molecular Properties

Compound Nametriphenyl-[11-[4-(4-phenyl-6,7-dihydroquinazolin-2-yl)phenyl]-[1]benzofuro[3,2-b]carbazol-8-yl]-λ4-sulfane
PubChem CID129238885
Molecular FormulaC56H39N3OS
Molecular Weight802.01 g/mol
Exact Mass801.28
IUPAC Nametriphenyl-[11-[4-(4-phenyl-6,7-dihydroquinazolin-2-yl)phenyl]-[1]benzofuro[3,2-b]carbazol-8-yl]-λ4-sulfane
SMILESC1=c2nc(-c3ccc(-n4c5ccc(S(c6ccccc6)(c6ccccc6)c6ccccc6)cc5c5cc6oc7ccccc7c6cc54)cc3)nc(-c3ccccc3)c2=CCC1
InChIInChI=1S/C56H39N3OS/c1-5-17-38(18-6-1)55-46-26-13-15-27-50(46)57-56(58-55)39-29-31-40(32-30-39)59-51-34-33-44(35-47(51)48-37-54-49(36-52(48)59)45-25-14-16-28-53(45)60-54)61(41-19-7-2-8-20-41,42-21-9-3-10-22-42)43-23-11-4-12-24-43/h1-12,14,16-37H,13,15H2
InChIKeyXGPJESNBKRXDDG-UHFFFAOYSA-N
XLogP13.50
TPSA43.85 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms61
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500802.01
LogP ≤ 513.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of triphenyl-[11-[4-(4-phenyl-6,7-dihydroquinazolin-2-yl)phenyl]-[1]benzofuro[3,2-b]carbazol-8-yl]-λ4-sulfane?
The IUPAC name of triphenyl-[11-[4-(4-phenyl-6,7-dihydroquinazolin-2-yl)phenyl]-[1]benzofuro[3,2-b]carbazol-8-yl]-λ4-sulfane (CID 129238885) is triphenyl-[11-[4-(4-phenyl-6,7-dihydroquinazolin-2-yl)phenyl]-[1]benzofuro[3,2-b]carbazol-8-yl]-λ4-sulfane.
What is the SMILES notation for triphenyl-[11-[4-(4-phenyl-6,7-dihydroquinazolin-2-yl)phenyl]-[1]benzofuro[3,2-b]carbazol-8-yl]-λ4-sulfane?
The canonical SMILES for triphenyl-[11-[4-(4-phenyl-6,7-dihydroquinazolin-2-yl)phenyl]-[1]benzofuro[3,2-b]carbazol-8-yl]-λ4-sulfane is C1=c2nc(-c3ccc(-n4c5ccc(S(c6ccccc6)(c6ccccc6)c6ccccc6)cc5c5cc6oc7ccccc7c6cc54)cc3)nc(-c3ccccc3)c2=CCC1.
What is the InChIKey of triphenyl-[11-[4-(4-phenyl-6,7-dihydroquinazolin-2-yl)phenyl]-[1]benzofuro[3,2-b]carbazol-8-yl]-λ4-sulfane?
The InChIKey is XGPJESNBKRXDDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C56H39N3OS/c1-5-17-38(18-6-1)55-46-26-13-15-27-50(46)57-56(58-55)39-29-31-40(32-30-39)59-51-34-33-44(35-47(51)48-37-54-49(36-52(48)59)45-25-14-16-28-53(45)60-54)61(41-19-7-2-8-20-41,42-21-9-3-10-22-42)43-23-11-4-12-24-43/h1-12,14,16-37H,13,15H2.
What are the key properties of triphenyl-[11-[4-(4-phenyl-6,7-dihydroquinazolin-2-yl)phenyl]-[1]benzofuro[3,2-b]carbazol-8-yl]-λ4-sulfane?
triphenyl-[11-[4-(4-phenyl-6,7-dihydroquinazolin-2-yl)phenyl]-[1]benzofuro[3,2-b]carbazol-8-yl]-λ4-sulfane has a molecular weight of 802.01 g/mol, XLogP of 13.50, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for triphenyl-[11-[4-(4-phenyl-6,7-dihydroquinazolin-2-yl)phenyl]-[1]benzofuro[3,2-b]carbazol-8-yl]-λ4-sulfane is sourced from PubChem (CID 129238885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).