19-(4-dibenzothiophen-3-yl-6-phenyl-1,3,5-triazin-2-yl)-14-phenyl-9-oxa-15-azapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1(13),2(10),3,5,7,11,14,16(21),17,19-decaene

C46H26N4OS — CID 164940124

IUPAC19-(4-dibenzothiophen-3-yl-6-phenyl-1,3,5-triazin-2-yl)-14-phenyl-9-oxa-15-azapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1(13),2(10),3,5,7,11,14,16(21),17,19-decaene
SMILESc1ccc(-c2nc(-c3ccc4c(c3)sc3ccccc34)nc(-c3ccc4nc(-c5ccccc5)c5ccc6oc7ccccc7c6c5c4c3)n2)cc1
InChIInChI=1S/C46H26N4OS/c1-3-11-27(12-4-1)43-34-22-24-38-42(33-16-7-9-17-37(33)51-38)41(34)35-25-29(20-23-36(35)47-43)45-48-44(28-13-5-2-6-14-28)49-46(50-45)30-19-21-32-31-15-8-10-18-39(31)52-40(32)26-30/h1-26H
InChIKeyKKVGGTVECRSRQF-UHFFFAOYSA-N
MW682.81 g/mol
LogP12.51
Rot. Bonds4

About 19-(4-dibenzothiophen-3-yl-6-phenyl-1,3,5-triazin-2-yl)-14-phenyl-9-oxa-15-azapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1(13),2(10),3,5,7,11,14,16(21),17,19-decaene

19-(4-dibenzothiophen-3-yl-6-phenyl-1,3,5-triazin-2-yl)-14-phenyl-9-oxa-15-azapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1(13),2(10),3,5,7,11,14,16(21),17,19-decaene (PubChem CID 164940124) has the molecular formula C46H26N4OS and a molecular weight of 682.81 g/mol. Its IUPAC name is 19-(4-dibenzothiophen-3-yl-6-phenyl-1,3,5-triazin-2-yl)-14-phenyl-9-oxa-15-azapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1(13),2(10),3,5,7,11,14,16(21),17,19-decaene.

Molecular Properties

Compound Name19-(4-dibenzothiophen-3-yl-6-phenyl-1,3,5-triazin-2-yl)-14-phenyl-9-oxa-15-azapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1(13),2(10),3,5,7,11,14,16(21),17,19-decaene
PubChem CID164940124
Molecular FormulaC46H26N4OS
Molecular Weight682.81 g/mol
Exact Mass682.18
IUPAC Name19-(4-dibenzothiophen-3-yl-6-phenyl-1,3,5-triazin-2-yl)-14-phenyl-9-oxa-15-azapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1(13),2(10),3,5,7,11,14,16(21),17,19-decaene
SMILESc1ccc(-c2nc(-c3ccc4c(c3)sc3ccccc34)nc(-c3ccc4nc(-c5ccccc5)c5ccc6oc7ccccc7c6c5c4c3)n2)cc1
InChIInChI=1S/C46H26N4OS/c1-3-11-27(12-4-1)43-34-22-24-38-42(33-16-7-9-17-37(33)51-38)41(34)35-25-29(20-23-36(35)47-43)45-48-44(28-13-5-2-6-14-28)49-46(50-45)30-19-21-32-31-15-8-10-18-39(31)52-40(32)26-30/h1-26H
InChIKeyKKVGGTVECRSRQF-UHFFFAOYSA-N
XLogP12.51
TPSA64.70 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500682.81
LogP ≤ 512.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Analyze 19-(4-dibenzothiophen-3-yl-6-phenyl-1,3,5-triazin-2-yl)-14-phenyl-9-oxa-15-azapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1(13),2(10),3,5,7,11,14,16(21),17,19-decaene with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

5-(4-dibenzothiophen-3-yl-6-naphthalen-1-yl-1,3,5-triazin-2-yl)-14-phenyl-9-oxa-15-azapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1(13),2(10),3(8),4,6,11,14,16,18,20-decaene
CID 166009951
2-(2-dibenzofuran-2-yl-4-dibenzothiophen-3-ylphenyl)-4,6-diphenyl-1,3,5-triazine
CID 171402609
2-dibenzofuran-3-yl-6-[4-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]phenyl]-[1]benzothiolo[2,3-c]quinoline
CID 153181110
2-dibenzofuran-3-yl-4-[8-(2-dibenzothiophen-2-ylphenyl)dibenzothiophen-3-yl]-6-phenyl-1,3,5-triazine
CID 170192686
14-[4-[4-[2-phenyl-6-(4-phenylphenyl)pyrimidin-4-yl]phenyl]phenyl]-9-oxa-15-azapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1(13),2(10),3,5,7,11,14,16,18,20-decaene
CID 129122506
2-dibenzofuran-3-yl-4-[9-(2-dibenzothiophen-3-ylphenyl)dibenzofuran-3-yl]-6-phenyl-1,3,5-triazine
CID 170192548
2-dibenzothiophen-1-yl-4-(8-dibenzothiophen-3-yldibenzofuran-1-yl)-6-phenyl-1,3,5-triazine
CID 166742649
5-(4-dibenzothiophen-1-yl-6-naphthalen-2-yl-1,3,5-triazin-2-yl)-14-phenyl-9-oxa-15-azapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1(13),2(10),3(8),4,6,11,14,16,18,20-decaene
CID 166009844
2-dibenzofuran-3-yl-4-[4-(3,5-diphenylphenyl)phenyl]-6-(4-phenylphenyl)-1,3,5-triazine;2-dibenzothiophen-3-yl-4-[4-(3,5-diphenylphenyl)phenyl]-6-phenyl-1,3,5-triazine
CID 162122962
2-dibenzothiophen-3-yl-4-[7-(8-phenyldibenzofuran-1-yl)naphthalen-2-yl]-6-(4-phenylphenyl)-1,3,5-triazine
CID 166741993
2-[4-(4-dibenzothiophen-3-yldibenzofuran-1-yl)phenyl]-4-phenyl-6-(4-phenylphenyl)-1,3,5-triazine
CID 160600611
2-[9-(2-dibenzothiophen-3-ylphenyl)dibenzofuran-3-yl]-4,6-diphenyl-1,3,5-triazine
CID 170191917

Frequently Asked Questions

What is the IUPAC name of 19-(4-dibenzothiophen-3-yl-6-phenyl-1,3,5-triazin-2-yl)-14-phenyl-9-oxa-15-azapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1(13),2(10),3,5,7,11,14,16(21),17,19-decaene?
The IUPAC name of 19-(4-dibenzothiophen-3-yl-6-phenyl-1,3,5-triazin-2-yl)-14-phenyl-9-oxa-15-azapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1(13),2(10),3,5,7,11,14,16(21),17,19-decaene (CID 164940124) is 19-(4-dibenzothiophen-3-yl-6-phenyl-1,3,5-triazin-2-yl)-14-phenyl-9-oxa-15-azapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1(13),2(10),3,5,7,11,14,16(21),17,19-decaene.
What is the SMILES notation for 19-(4-dibenzothiophen-3-yl-6-phenyl-1,3,5-triazin-2-yl)-14-phenyl-9-oxa-15-azapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1(13),2(10),3,5,7,11,14,16(21),17,19-decaene?
The canonical SMILES for 19-(4-dibenzothiophen-3-yl-6-phenyl-1,3,5-triazin-2-yl)-14-phenyl-9-oxa-15-azapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1(13),2(10),3,5,7,11,14,16(21),17,19-decaene is c1ccc(-c2nc(-c3ccc4c(c3)sc3ccccc34)nc(-c3ccc4nc(-c5ccccc5)c5ccc6oc7ccccc7c6c5c4c3)n2)cc1.
What is the InChIKey of 19-(4-dibenzothiophen-3-yl-6-phenyl-1,3,5-triazin-2-yl)-14-phenyl-9-oxa-15-azapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1(13),2(10),3,5,7,11,14,16(21),17,19-decaene?
The InChIKey is KKVGGTVECRSRQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H26N4OS/c1-3-11-27(12-4-1)43-34-22-24-38-42(33-16-7-9-17-37(33)51-38)41(34)35-25-29(20-23-36(35)47-43)45-48-44(28-13-5-2-6-14-28)49-46(50-45)30-19-21-32-31-15-8-10-18-39(31)52-40(32)26-30/h1-26H.
What are the key properties of 19-(4-dibenzothiophen-3-yl-6-phenyl-1,3,5-triazin-2-yl)-14-phenyl-9-oxa-15-azapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1(13),2(10),3,5,7,11,14,16(21),17,19-decaene?
19-(4-dibenzothiophen-3-yl-6-phenyl-1,3,5-triazin-2-yl)-14-phenyl-9-oxa-15-azapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1(13),2(10),3,5,7,11,14,16(21),17,19-decaene has a molecular weight of 682.81 g/mol, XLogP of 12.51, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 19-(4-dibenzothiophen-3-yl-6-phenyl-1,3,5-triazin-2-yl)-14-phenyl-9-oxa-15-azapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1(13),2(10),3,5,7,11,14,16(21),17,19-decaene is sourced from PubChem (CID 164940124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).