7-[3-(4-dibenzofuran-3-yl-6-phenyl-1,3,5-triazin-2-yl)phenyl]-14-phenyl-3-thia-15-azapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4(9),5,7,11,14,16,18,20-decaene

C52H30N4OS — CID 166009762

IUPAC7-[3-(4-dibenzofuran-3-yl-6-phenyl-1,3,5-triazin-2-yl)phenyl]-14-phenyl-3-thia-15-azapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4(9),5,7,11,14,16,18,20-decaene
SMILESc1ccc(-c2nc(-c3cccc(-c4ccc5sc6c(ccc7c(-c8ccccc8)nc8ccccc8c76)c5c4)c3)nc(-c3ccc4c(c3)oc3ccccc34)n2)cc1
InChIInChI=1S/C52H30N4OS/c1-3-12-31(13-4-1)48-41-26-25-39-42-29-34(23-27-46(42)58-49(39)47(41)40-19-7-9-20-43(40)53-48)33-16-11-17-35(28-33)51-54-50(32-14-5-2-6-15-32)55-52(56-51)36-22-24-38-37-18-8-10-21-44(37)57-45(38)30-36/h1-30H
InChIKeyCSQOKIVNWINBEJ-UHFFFAOYSA-N
MW758.91 g/mol
LogP14.18
Rot. Bonds5

About 7-[3-(4-dibenzofuran-3-yl-6-phenyl-1,3,5-triazin-2-yl)phenyl]-14-phenyl-3-thia-15-azapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4(9),5,7,11,14,16,18,20-decaene

7-[3-(4-dibenzofuran-3-yl-6-phenyl-1,3,5-triazin-2-yl)phenyl]-14-phenyl-3-thia-15-azapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4(9),5,7,11,14,16,18,20-decaene (PubChem CID 166009762) has the molecular formula C52H30N4OS and a molecular weight of 758.91 g/mol. Its IUPAC name is 7-[3-(4-dibenzofuran-3-yl-6-phenyl-1,3,5-triazin-2-yl)phenyl]-14-phenyl-3-thia-15-azapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4(9),5,7,11,14,16,18,20-decaene.

Molecular Properties

Compound Name7-[3-(4-dibenzofuran-3-yl-6-phenyl-1,3,5-triazin-2-yl)phenyl]-14-phenyl-3-thia-15-azapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4(9),5,7,11,14,16,18,20-decaene
PubChem CID166009762
Molecular FormulaC52H30N4OS
Molecular Weight758.91 g/mol
Exact Mass758.21
IUPAC Name7-[3-(4-dibenzofuran-3-yl-6-phenyl-1,3,5-triazin-2-yl)phenyl]-14-phenyl-3-thia-15-azapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4(9),5,7,11,14,16,18,20-decaene
SMILESc1ccc(-c2nc(-c3cccc(-c4ccc5sc6c(ccc7c(-c8ccccc8)nc8ccccc8c76)c5c4)c3)nc(-c3ccc4c(c3)oc3ccccc34)n2)cc1
InChIInChI=1S/C52H30N4OS/c1-3-12-31(13-4-1)48-41-26-25-39-42-29-34(23-27-46(42)58-49(39)47(41)40-19-7-9-20-43(40)53-48)33-16-11-17-35(28-33)51-54-50(32-14-5-2-6-15-32)55-52(56-51)36-22-24-38-37-18-8-10-21-44(37)57-45(38)30-36/h1-30H
InChIKeyCSQOKIVNWINBEJ-UHFFFAOYSA-N
XLogP14.18
TPSA64.70 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500758.91
LogP ≤ 514.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 7-[3-(4-dibenzofuran-3-yl-6-phenyl-1,3,5-triazin-2-yl)phenyl]-14-phenyl-3-thia-15-azapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4(9),5,7,11,14,16,18,20-decaene with MolForge

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Related Compounds

6-[4-(4-dibenzofuran-3-yl-6-phenyl-1,3,5-triazin-2-yl)phenyl]-[1]benzothiolo[2,3-c]quinoline
CID 163841629
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-[4-(8-phenyldibenzothiophen-4-yl)phenyl]-6-(4-phenylphenyl)-1,3,5-triazine
CID 168850202
2-[4-[6-[3-(4-dibenzofuran-3-yl-6-phenyl-1,3,5-triazin-2-yl)phenyl]dibenzothiophen-2-yl]phenyl]-1,3-benzothiazole
CID 155356603
2-dibenzofuran-3-yl-4-[3-(3-dibenzothiophen-4-ylphenyl)phenyl]-6-phenyl-1,3,5-triazine
CID 154626584
7-[3-[4-(9,9-dimethylfluoren-3-yl)-6-phenyl-1,3,5-triazin-2-yl]phenyl]-14-phenyl-3-thia-15-azapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4(9),5,7,11,14,16,18,20-decaene
CID 166009833
14-[4-[4,6-bis(3-phenylphenyl)pyrimidin-2-yl]phenyl]-3-thia-15-azapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4,6,8,11,14,16,18,20-decaene
CID 129123339
2-dibenzofuran-3-yl-4-(3-dibenzothiophen-4-ylphenyl)-6-(3-phenylphenyl)-1,3,5-triazine
CID 139404336
14-[3-(4-phenylquinazolin-2-yl)phenyl]-3-thia-15-azapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4,6,8,11,14,16,18,20-decaene
CID 129123859
2-[4-[3-(9-oxa-20-thiapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3(8),4,6,11,14,16,18-nonaen-6-yl)phenyl]phenyl]-4,6-diphenyl-1,3,5-triazine
CID 130288916
14-[3-[4-[4,6-bis(4-phenylphenyl)pyrimidin-2-yl]phenyl]phenyl]-3-thia-15-azapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4,6,8,11,14,16,18,20-decaene
CID 129123822
14-[3-(4,6-dipyridin-4-yl-1,3,5-triazin-2-yl)phenyl]-3-thia-15-azapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4,6,8,11,14,16,18,20-decaene
CID 129123648

Frequently Asked Questions

What is the IUPAC name of 7-[3-(4-dibenzofuran-3-yl-6-phenyl-1,3,5-triazin-2-yl)phenyl]-14-phenyl-3-thia-15-azapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4(9),5,7,11,14,16,18,20-decaene?
The IUPAC name of 7-[3-(4-dibenzofuran-3-yl-6-phenyl-1,3,5-triazin-2-yl)phenyl]-14-phenyl-3-thia-15-azapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4(9),5,7,11,14,16,18,20-decaene (CID 166009762) is 7-[3-(4-dibenzofuran-3-yl-6-phenyl-1,3,5-triazin-2-yl)phenyl]-14-phenyl-3-thia-15-azapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4(9),5,7,11,14,16,18,20-decaene.
What is the SMILES notation for 7-[3-(4-dibenzofuran-3-yl-6-phenyl-1,3,5-triazin-2-yl)phenyl]-14-phenyl-3-thia-15-azapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4(9),5,7,11,14,16,18,20-decaene?
The canonical SMILES for 7-[3-(4-dibenzofuran-3-yl-6-phenyl-1,3,5-triazin-2-yl)phenyl]-14-phenyl-3-thia-15-azapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4(9),5,7,11,14,16,18,20-decaene is c1ccc(-c2nc(-c3cccc(-c4ccc5sc6c(ccc7c(-c8ccccc8)nc8ccccc8c76)c5c4)c3)nc(-c3ccc4c(c3)oc3ccccc34)n2)cc1.
What is the InChIKey of 7-[3-(4-dibenzofuran-3-yl-6-phenyl-1,3,5-triazin-2-yl)phenyl]-14-phenyl-3-thia-15-azapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4(9),5,7,11,14,16,18,20-decaene?
The InChIKey is CSQOKIVNWINBEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C52H30N4OS/c1-3-12-31(13-4-1)48-41-26-25-39-42-29-34(23-27-46(42)58-49(39)47(41)40-19-7-9-20-43(40)53-48)33-16-11-17-35(28-33)51-54-50(32-14-5-2-6-15-32)55-52(56-51)36-22-24-38-37-18-8-10-21-44(37)57-45(38)30-36/h1-30H.
What are the key properties of 7-[3-(4-dibenzofuran-3-yl-6-phenyl-1,3,5-triazin-2-yl)phenyl]-14-phenyl-3-thia-15-azapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4(9),5,7,11,14,16,18,20-decaene?
7-[3-(4-dibenzofuran-3-yl-6-phenyl-1,3,5-triazin-2-yl)phenyl]-14-phenyl-3-thia-15-azapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4(9),5,7,11,14,16,18,20-decaene has a molecular weight of 758.91 g/mol, XLogP of 14.18, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[3-(4-dibenzofuran-3-yl-6-phenyl-1,3,5-triazin-2-yl)phenyl]-14-phenyl-3-thia-15-azapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4(9),5,7,11,14,16,18,20-decaene is sourced from PubChem (CID 166009762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).