13-[4-[3,5-di(dibenzothiophen-4-yl)phenyl]-2-phenyl-1,2-dihydropyrimidin-6-yl]-17-oxa-2,4,6,9,14-pentazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3,5,7,9,11,13,15-octaene

C51H29N7OS2 — CID 121340977

IUPAC13-[4-[3,5-di(dibenzothiophen-4-yl)phenyl]-2-phenyl-1,2-dihydropyrimidin-6-yl]-17-oxa-2,4,6,9,14-pentazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3,5,7,9,11,13,15-octaene
SMILESC1=C(c2cc3c(cn2)oc2nc4ncncc4nc23)NC(c2ccccc2)N=C1c1cc(-c2cccc3c2sc2ccccc23)cc(-c2cccc3c2sc2ccccc23)c1
InChIInChI=1S/C51H29N7OS2/c1-2-10-28(11-3-1)49-56-39(24-41(57-49)40-23-38-43(26-53-40)59-51-46(38)55-42-25-52-27-54-50(42)58-51)31-21-29(32-14-8-16-36-34-12-4-6-18-44(34)60-47(32)36)20-30(22-31)33-15-9-17-37-35-13-5-7-19-45(35)61-48(33)37/h1-27,49,57H
InChIKeyNQURAWMMSBJESY-UHFFFAOYSA-N
MW819.98 g/mol
LogP12.92
Rot. Bonds5

About 13-[4-[3,5-di(dibenzothiophen-4-yl)phenyl]-2-phenyl-1,2-dihydropyrimidin-6-yl]-17-oxa-2,4,6,9,14-pentazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3,5,7,9,11,13,15-octaene

13-[4-[3,5-di(dibenzothiophen-4-yl)phenyl]-2-phenyl-1,2-dihydropyrimidin-6-yl]-17-oxa-2,4,6,9,14-pentazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3,5,7,9,11,13,15-octaene (PubChem CID 121340977) has the molecular formula C51H29N7OS2 and a molecular weight of 819.98 g/mol. Its IUPAC name is 13-[4-[3,5-di(dibenzothiophen-4-yl)phenyl]-2-phenyl-1,2-dihydropyrimidin-6-yl]-17-oxa-2,4,6,9,14-pentazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3,5,7,9,11,13,15-octaene.

Molecular Properties

Compound Name13-[4-[3,5-di(dibenzothiophen-4-yl)phenyl]-2-phenyl-1,2-dihydropyrimidin-6-yl]-17-oxa-2,4,6,9,14-pentazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3,5,7,9,11,13,15-octaene
PubChem CID121340977
Molecular FormulaC51H29N7OS2
Molecular Weight819.98 g/mol
Exact Mass819.19
IUPAC Name13-[4-[3,5-di(dibenzothiophen-4-yl)phenyl]-2-phenyl-1,2-dihydropyrimidin-6-yl]-17-oxa-2,4,6,9,14-pentazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3,5,7,9,11,13,15-octaene
SMILESC1=C(c2cc3c(cn2)oc2nc4ncncc4nc23)NC(c2ccccc2)N=C1c1cc(-c2cccc3c2sc2ccccc23)cc(-c2cccc3c2sc2ccccc23)c1
InChIInChI=1S/C51H29N7OS2/c1-2-10-28(11-3-1)49-56-39(24-41(57-49)40-23-38-43(26-53-40)59-51-46(38)55-42-25-52-27-54-50(42)58-51)31-21-29(32-14-8-16-36-34-12-4-6-18-44(34)60-47(32)36)20-30(22-31)33-15-9-17-37-35-13-5-7-19-45(35)61-48(33)37/h1-27,49,57H
InChIKeyNQURAWMMSBJESY-UHFFFAOYSA-N
XLogP12.92
TPSA101.98 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms61
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500819.98
LogP ≤ 512.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Analyze 13-[4-[3,5-di(dibenzothiophen-4-yl)phenyl]-2-phenyl-1,2-dihydropyrimidin-6-yl]-17-oxa-2,4,6,9,14-pentazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3,5,7,9,11,13,15-octaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 13-[4-[3,5-di(dibenzothiophen-4-yl)phenyl]-2-phenyl-1,2-dihydropyrimidin-6-yl]-17-oxa-2,4,6,9,14-pentazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3,5,7,9,11,13,15-octaene?
The IUPAC name of 13-[4-[3,5-di(dibenzothiophen-4-yl)phenyl]-2-phenyl-1,2-dihydropyrimidin-6-yl]-17-oxa-2,4,6,9,14-pentazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3,5,7,9,11,13,15-octaene (CID 121340977) is 13-[4-[3,5-di(dibenzothiophen-4-yl)phenyl]-2-phenyl-1,2-dihydropyrimidin-6-yl]-17-oxa-2,4,6,9,14-pentazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3,5,7,9,11,13,15-octaene.
What is the SMILES notation for 13-[4-[3,5-di(dibenzothiophen-4-yl)phenyl]-2-phenyl-1,2-dihydropyrimidin-6-yl]-17-oxa-2,4,6,9,14-pentazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3,5,7,9,11,13,15-octaene?
The canonical SMILES for 13-[4-[3,5-di(dibenzothiophen-4-yl)phenyl]-2-phenyl-1,2-dihydropyrimidin-6-yl]-17-oxa-2,4,6,9,14-pentazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3,5,7,9,11,13,15-octaene is C1=C(c2cc3c(cn2)oc2nc4ncncc4nc23)NC(c2ccccc2)N=C1c1cc(-c2cccc3c2sc2ccccc23)cc(-c2cccc3c2sc2ccccc23)c1.
What is the InChIKey of 13-[4-[3,5-di(dibenzothiophen-4-yl)phenyl]-2-phenyl-1,2-dihydropyrimidin-6-yl]-17-oxa-2,4,6,9,14-pentazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3,5,7,9,11,13,15-octaene?
The InChIKey is NQURAWMMSBJESY-UHFFFAOYSA-N. The full InChI is InChI=1S/C51H29N7OS2/c1-2-10-28(11-3-1)49-56-39(24-41(57-49)40-23-38-43(26-53-40)59-51-46(38)55-42-25-52-27-54-50(42)58-51)31-21-29(32-14-8-16-36-34-12-4-6-18-44(34)60-47(32)36)20-30(22-31)33-15-9-17-37-35-13-5-7-19-45(35)61-48(33)37/h1-27,49,57H.
What are the key properties of 13-[4-[3,5-di(dibenzothiophen-4-yl)phenyl]-2-phenyl-1,2-dihydropyrimidin-6-yl]-17-oxa-2,4,6,9,14-pentazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3,5,7,9,11,13,15-octaene?
13-[4-[3,5-di(dibenzothiophen-4-yl)phenyl]-2-phenyl-1,2-dihydropyrimidin-6-yl]-17-oxa-2,4,6,9,14-pentazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3,5,7,9,11,13,15-octaene has a molecular weight of 819.98 g/mol, XLogP of 12.92, 5 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 13-[4-[3,5-di(dibenzothiophen-4-yl)phenyl]-2-phenyl-1,2-dihydropyrimidin-6-yl]-17-oxa-2,4,6,9,14-pentazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3,5,7,9,11,13,15-octaene is sourced from PubChem (CID 121340977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).