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12-(4-dibenzothiophen-1-yl-6-phenyl-1,3,5-triazin-2-yl)-12-azapentacyclo[11.7.1.02,11.05,10.017,21]henicosa-1(20),2(11),3,5,7,9,13,15,17(21),18-decaene

C41H24N4S — CID 155789233

Data last refreshed: (MolForge compound catalog, from PubChem)

IUPAC12-(4-dibenzothiophen-1-yl-6-phenyl-1,3,5-triazin-2-yl)-12-azapentacyclo[11.7.1.02,11.05,10.017,21]henicosa-1(20),2(11),3,5,7,9,13,15,17(21),18-decaene
SMILESc1ccc(-c2nc(-c3cccc4sc5ccccc5c34)nc(N3c4c(ccc5ccccc45)-c4cccc5cccc3c45)n2)cc1
InChIInChI=1S/C41H24N4S/c1-2-12-27(13-3-1)39-42-40(32-19-10-22-35-37(32)31-17-6-7-21-34(31)46-35)44-41(43-39)45-33-20-9-15-26-14-8-18-29(36(26)33)30-24-23-25-11-4-5-16-28(25)38(30)45/h1-24H
InChIKeyZQWFVHFPESGRHC-UHFFFAOYSA-N
MW604.74 g/mol
LogP11.33
Rot. Bonds3

About 12-(4-dibenzothiophen-1-yl-6-phenyl-1,3,5-triazin-2-yl)-12-azapentacyclo[11.7.1.02,11.05,10.017,21]henicosa-1(20),2(11),3,5,7,9,13,15,17(21),18-decaene

12-(4-dibenzothiophen-1-yl-6-phenyl-1,3,5-triazin-2-yl)-12-azapentacyclo[11.7.1.02,11.05,10.017,21]henicosa-1(20),2(11),3,5,7,9,13,15,17(21),18-decaene (PubChem CID 155789233) has the molecular formula C41H24N4S and a molecular weight of 604.74 g/mol. Its IUPAC name is 12-(4-dibenzothiophen-1-yl-6-phenyl-1,3,5-triazin-2-yl)-12-azapentacyclo[11.7.1.02,11.05,10.017,21]henicosa-1(20),2(11),3,5,7,9,13,15,17(21),18-decaene.

Molecular Properties

Compound Name12-(4-dibenzothiophen-1-yl-6-phenyl-1,3,5-triazin-2-yl)-12-azapentacyclo[11.7.1.02,11.05,10.017,21]henicosa-1(20),2(11),3,5,7,9,13,15,17(21),18-decaene
PubChem CID155789233
Molecular FormulaC41H24N4S
Molecular Weight604.74 g/mol
Exact Mass604.17
IUPAC Name12-(4-dibenzothiophen-1-yl-6-phenyl-1,3,5-triazin-2-yl)-12-azapentacyclo[11.7.1.02,11.05,10.017,21]henicosa-1(20),2(11),3,5,7,9,13,15,17(21),18-decaene
SMILESc1ccc(-c2nc(-c3cccc4sc5ccccc5c34)nc(N3c4c(ccc5ccccc45)-c4cccc5cccc3c45)n2)cc1
InChIInChI=1S/C41H24N4S/c1-2-12-27(13-3-1)39-42-40(32-19-10-22-35-37(32)31-17-6-7-21-34(31)46-35)44-41(43-39)45-33-20-9-15-26-14-8-18-29(36(26)33)30-24-23-25-11-4-5-16-28(25)38(30)45/h1-24H
InChIKeyZQWFVHFPESGRHC-UHFFFAOYSA-N
XLogP11.33
TPSA41.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500604.74
LogP ≤ 511.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 12-(4-dibenzothiophen-1-yl-6-phenyl-1,3,5-triazin-2-yl)-12-azapentacyclo[11.7.1.02,11.05,10.017,21]henicosa-1(20),2(11),3,5,7,9,13,15,17(21),18-decaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 12-(4-dibenzothiophen-1-yl-6-phenyl-1,3,5-triazin-2-yl)-12-azapentacyclo[11.7.1.02,11.05,10.017,21]henicosa-1(20),2(11),3,5,7,9,13,15,17(21),18-decaene?
The IUPAC name of 12-(4-dibenzothiophen-1-yl-6-phenyl-1,3,5-triazin-2-yl)-12-azapentacyclo[11.7.1.02,11.05,10.017,21]henicosa-1(20),2(11),3,5,7,9,13,15,17(21),18-decaene (CID 155789233) is 12-(4-dibenzothiophen-1-yl-6-phenyl-1,3,5-triazin-2-yl)-12-azapentacyclo[11.7.1.02,11.05,10.017,21]henicosa-1(20),2(11),3,5,7,9,13,15,17(21),18-decaene.
What is the SMILES notation for 12-(4-dibenzothiophen-1-yl-6-phenyl-1,3,5-triazin-2-yl)-12-azapentacyclo[11.7.1.02,11.05,10.017,21]henicosa-1(20),2(11),3,5,7,9,13,15,17(21),18-decaene?
The canonical SMILES for 12-(4-dibenzothiophen-1-yl-6-phenyl-1,3,5-triazin-2-yl)-12-azapentacyclo[11.7.1.02,11.05,10.017,21]henicosa-1(20),2(11),3,5,7,9,13,15,17(21),18-decaene is c1ccc(-c2nc(-c3cccc4sc5ccccc5c34)nc(N3c4c(ccc5ccccc45)-c4cccc5cccc3c45)n2)cc1.
What is the InChIKey of 12-(4-dibenzothiophen-1-yl-6-phenyl-1,3,5-triazin-2-yl)-12-azapentacyclo[11.7.1.02,11.05,10.017,21]henicosa-1(20),2(11),3,5,7,9,13,15,17(21),18-decaene?
The InChIKey is ZQWFVHFPESGRHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H24N4S/c1-2-12-27(13-3-1)39-42-40(32-19-10-22-35-37(32)31-17-6-7-21-34(31)46-35)44-41(43-39)45-33-20-9-15-26-14-8-18-29(36(26)33)30-24-23-25-11-4-5-16-28(25)38(30)45/h1-24H.
What are the key properties of 12-(4-dibenzothiophen-1-yl-6-phenyl-1,3,5-triazin-2-yl)-12-azapentacyclo[11.7.1.02,11.05,10.017,21]henicosa-1(20),2(11),3,5,7,9,13,15,17(21),18-decaene?
12-(4-dibenzothiophen-1-yl-6-phenyl-1,3,5-triazin-2-yl)-12-azapentacyclo[11.7.1.02,11.05,10.017,21]henicosa-1(20),2(11),3,5,7,9,13,15,17(21),18-decaene has a molecular weight of 604.74 g/mol, XLogP of 11.33, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 12-(4-dibenzothiophen-1-yl-6-phenyl-1,3,5-triazin-2-yl)-12-azapentacyclo[11.7.1.02,11.05,10.017,21]henicosa-1(20),2(11),3,5,7,9,13,15,17(21),18-decaene is sourced from PubChem (CID 155789233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

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