12-(4-dibenzothiophen-4-yl-6-phenyl-1,3,5-triazin-2-yl)-12-azapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,13,15,17,19-decaene

C41H24N4S — CID 166916090

IUPAC12-(4-dibenzothiophen-4-yl-6-phenyl-1,3,5-triazin-2-yl)-12-azapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,13,15,17,19-decaene
SMILESc1ccc(-c2nc(-c3cccc4c3sc3ccccc34)nc(-n3c4cc5ccccc5cc4c4cc5ccccc5cc43)n2)cc1
InChIInChI=1S/C41H24N4S/c1-2-11-25(12-3-1)39-42-40(32-19-10-18-31-30-17-8-9-20-37(30)46-38(31)32)44-41(43-39)45-35-23-28-15-6-4-13-26(28)21-33(35)34-22-27-14-5-7-16-29(27)24-36(34)45/h1-24H
InChIKeyZNIFAJXSDIKHHR-UHFFFAOYSA-N
MW604.74 g/mol
LogP10.98
Rot. Bonds3

About 12-(4-dibenzothiophen-4-yl-6-phenyl-1,3,5-triazin-2-yl)-12-azapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,13,15,17,19-decaene

12-(4-dibenzothiophen-4-yl-6-phenyl-1,3,5-triazin-2-yl)-12-azapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,13,15,17,19-decaene (PubChem CID 166916090) has the molecular formula C41H24N4S and a molecular weight of 604.74 g/mol. Its IUPAC name is 12-(4-dibenzothiophen-4-yl-6-phenyl-1,3,5-triazin-2-yl)-12-azapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,13,15,17,19-decaene.

Molecular Properties

Compound Name12-(4-dibenzothiophen-4-yl-6-phenyl-1,3,5-triazin-2-yl)-12-azapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,13,15,17,19-decaene
PubChem CID166916090
Molecular FormulaC41H24N4S
Molecular Weight604.74 g/mol
Exact Mass604.17
IUPAC Name12-(4-dibenzothiophen-4-yl-6-phenyl-1,3,5-triazin-2-yl)-12-azapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,13,15,17,19-decaene
SMILESc1ccc(-c2nc(-c3cccc4c3sc3ccccc34)nc(-n3c4cc5ccccc5cc4c4cc5ccccc5cc43)n2)cc1
InChIInChI=1S/C41H24N4S/c1-2-11-25(12-3-1)39-42-40(32-19-10-18-31-30-17-8-9-20-37(30)46-38(31)32)44-41(43-39)45-35-23-28-15-6-4-13-26(28)21-33(35)34-22-27-14-5-7-16-29(27)24-36(34)45/h1-24H
InChIKeyZNIFAJXSDIKHHR-UHFFFAOYSA-N
XLogP10.98
TPSA43.60 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500604.74
LogP ≤ 510.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 12-(4-dibenzothiophen-4-yl-6-phenyl-1,3,5-triazin-2-yl)-12-azapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,13,15,17,19-decaene with MolForge

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Related Compounds

5-[4-[4-dibenzothiophen-4-yl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]benzo[b]carbazole
CID 146621664
9-(4-dibenzothiophen-4-yl-6-phenyl-1,3,5-triazin-2-yl)-2-phenylcarbazole
CID 90077403
5-[5-[4-dibenzothiophen-4-yl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]naphthalen-1-yl]benzo[b]carbazole
CID 146621293
5-[2-[4-dibenzothiophen-4-yl-6-(3-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]benzo[b]carbazole
CID 146621131
5-[3-(4-dibenzothiophen-4-yl-6-naphthalen-1-yl-1,3,5-triazin-2-yl)phenyl]benzo[b]carbazole
CID 146621277
5-[4-[4-dibenzothiophen-4-yl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]naphthalen-1-yl]benzo[b]carbazole
CID 146621069
5-(4-dibenzothiophen-1-yl-6-phenyl-1,3,5-triazin-2-yl)benzo[b]carbazole
CID 166916961
5-[4-(4-dibenzothiophen-4-yl-6-phenyl-1,3,5-triazin-2-yl)-2-phenyl-6-(3-phenylphenyl)phenyl]benzo[b]carbazole
CID 155450024
5-[2-dibenzothiophen-4-yl-4-[4-phenyl-6-(3-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]benzo[b]carbazole
CID 155475141
5-[3-(4-carbazol-9-yl-6-dibenzothiophen-4-yl-1,3,5-triazin-2-yl)dibenzofuran-1-yl]benzo[b]carbazole
CID 167347710
2-dibenzothiophen-4-yl-4-(4-phenylphenyl)-6-[6-(4-phenylphenyl)naphthalen-2-yl]-1,3,5-triazine
CID 139442046
5-[4-(4-dibenzothiophen-4-yl-6-naphthalen-2-yl-1,3,5-triazin-2-yl)-2-(4-phenylphenyl)naphthalen-1-yl]benzo[b]carbazole
CID 155450731

Frequently Asked Questions

What is the IUPAC name of 12-(4-dibenzothiophen-4-yl-6-phenyl-1,3,5-triazin-2-yl)-12-azapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,13,15,17,19-decaene?
The IUPAC name of 12-(4-dibenzothiophen-4-yl-6-phenyl-1,3,5-triazin-2-yl)-12-azapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,13,15,17,19-decaene (CID 166916090) is 12-(4-dibenzothiophen-4-yl-6-phenyl-1,3,5-triazin-2-yl)-12-azapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,13,15,17,19-decaene.
What is the SMILES notation for 12-(4-dibenzothiophen-4-yl-6-phenyl-1,3,5-triazin-2-yl)-12-azapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,13,15,17,19-decaene?
The canonical SMILES for 12-(4-dibenzothiophen-4-yl-6-phenyl-1,3,5-triazin-2-yl)-12-azapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,13,15,17,19-decaene is c1ccc(-c2nc(-c3cccc4c3sc3ccccc34)nc(-n3c4cc5ccccc5cc4c4cc5ccccc5cc43)n2)cc1.
What is the InChIKey of 12-(4-dibenzothiophen-4-yl-6-phenyl-1,3,5-triazin-2-yl)-12-azapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,13,15,17,19-decaene?
The InChIKey is ZNIFAJXSDIKHHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H24N4S/c1-2-11-25(12-3-1)39-42-40(32-19-10-18-31-30-17-8-9-20-37(30)46-38(31)32)44-41(43-39)45-35-23-28-15-6-4-13-26(28)21-33(35)34-22-27-14-5-7-16-29(27)24-36(34)45/h1-24H.
What are the key properties of 12-(4-dibenzothiophen-4-yl-6-phenyl-1,3,5-triazin-2-yl)-12-azapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,13,15,17,19-decaene?
12-(4-dibenzothiophen-4-yl-6-phenyl-1,3,5-triazin-2-yl)-12-azapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,13,15,17,19-decaene has a molecular weight of 604.74 g/mol, XLogP of 10.98, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 12-(4-dibenzothiophen-4-yl-6-phenyl-1,3,5-triazin-2-yl)-12-azapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,13,15,17,19-decaene is sourced from PubChem (CID 166916090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).