5-[4-(4-phenanthren-9-yl-6-phenyl-1,3,5-triazin-2-yl)phenyl]-21-phenyl-9-thia-20-azapentacyclo[11.8.0.02,10.03,8.014,19]henicosa-1(13),2(10),3(8),4,6,11,14,16,18,20-decaene

C54H32N4S — CID 166009861

IUPAC5-[4-(4-phenanthren-9-yl-6-phenyl-1,3,5-triazin-2-yl)phenyl]-21-phenyl-9-thia-20-azapentacyclo[11.8.0.02,10.03,8.014,19]henicosa-1(13),2(10),3(8),4,6,11,14,16,18,20-decaene
SMILESc1ccc(-c2nc(-c3ccc(-c4ccc5sc6ccc7c8ccccc8nc(-c8ccccc8)c7c6c5c4)cc3)nc(-c3cc4ccccc4c4ccccc34)n2)cc1
InChIInChI=1S/C54H32N4S/c1-3-13-34(14-4-1)51-50-43(42-21-11-12-22-46(42)55-51)28-30-48-49(50)45-31-37(27-29-47(45)59-48)33-23-25-36(26-24-33)53-56-52(35-15-5-2-6-16-35)57-54(58-53)44-32-38-17-7-8-18-39(38)40-19-9-10-20-41(40)44/h1-32H
InChIKeyNYMATAQVDCOLIW-UHFFFAOYSA-N
MW768.95 g/mol
LogP14.58
Rot. Bonds5

About 5-[4-(4-phenanthren-9-yl-6-phenyl-1,3,5-triazin-2-yl)phenyl]-21-phenyl-9-thia-20-azapentacyclo[11.8.0.02,10.03,8.014,19]henicosa-1(13),2(10),3(8),4,6,11,14,16,18,20-decaene

5-[4-(4-phenanthren-9-yl-6-phenyl-1,3,5-triazin-2-yl)phenyl]-21-phenyl-9-thia-20-azapentacyclo[11.8.0.02,10.03,8.014,19]henicosa-1(13),2(10),3(8),4,6,11,14,16,18,20-decaene (PubChem CID 166009861) has the molecular formula C54H32N4S and a molecular weight of 768.95 g/mol. Its IUPAC name is 5-[4-(4-phenanthren-9-yl-6-phenyl-1,3,5-triazin-2-yl)phenyl]-21-phenyl-9-thia-20-azapentacyclo[11.8.0.02,10.03,8.014,19]henicosa-1(13),2(10),3(8),4,6,11,14,16,18,20-decaene.

Molecular Properties

Compound Name5-[4-(4-phenanthren-9-yl-6-phenyl-1,3,5-triazin-2-yl)phenyl]-21-phenyl-9-thia-20-azapentacyclo[11.8.0.02,10.03,8.014,19]henicosa-1(13),2(10),3(8),4,6,11,14,16,18,20-decaene
PubChem CID166009861
Molecular FormulaC54H32N4S
Molecular Weight768.95 g/mol
Exact Mass768.23
IUPAC Name5-[4-(4-phenanthren-9-yl-6-phenyl-1,3,5-triazin-2-yl)phenyl]-21-phenyl-9-thia-20-azapentacyclo[11.8.0.02,10.03,8.014,19]henicosa-1(13),2(10),3(8),4,6,11,14,16,18,20-decaene
SMILESc1ccc(-c2nc(-c3ccc(-c4ccc5sc6ccc7c8ccccc8nc(-c8ccccc8)c7c6c5c4)cc3)nc(-c3cc4ccccc4c4ccccc34)n2)cc1
InChIInChI=1S/C54H32N4S/c1-3-13-34(14-4-1)51-50-43(42-21-11-12-22-46(42)55-51)28-30-48-49(50)45-31-37(27-29-47(45)59-48)33-23-25-36(26-24-33)53-56-52(35-15-5-2-6-16-35)57-54(58-53)44-32-38-17-7-8-18-39(38)40-19-9-10-20-41(40)44/h1-32H
InChIKeyNYMATAQVDCOLIW-UHFFFAOYSA-N
XLogP14.58
TPSA51.56 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms59
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500768.95
LogP ≤ 514.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 5-[4-(4-phenanthren-9-yl-6-phenyl-1,3,5-triazin-2-yl)phenyl]-21-phenyl-9-thia-20-azapentacyclo[11.8.0.02,10.03,8.014,19]henicosa-1(13),2(10),3(8),4,6,11,14,16,18,20-decaene with MolForge

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Related Compounds

2-[4-(8-phenanthren-9-yldibenzothiophen-1-yl)phenyl]-4,6-diphenyl-1,3,5-triazine
CID 140946720
2-(8-chrysen-2-yldibenzothiophen-1-yl)-4-dibenzothiophen-1-yl-6-phenyl-1,3,5-triazine
CID 155762434
8-(2-phenanthren-9-yl-6-phenylpyrimidin-4-yl)-6-phenyl-[1]benzothiolo[3,2-c]quinoline
CID 155018604
3-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-6-(4-phenanthren-9-ylphenyl)-[1]benzothiolo[3,2-c]quinoline
CID 158068296
2-dibenzothiophen-3-yl-4-[2-(8-phenanthren-9-yldibenzothiophen-1-yl)phenyl]-6-phenyl-1,3,5-triazine
CID 140946192
14-[3-[4-[4,6-di(phenanthren-9-yl)-1,3,5-triazin-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 129123525
2-phenyl-4-(4-phenylphenyl)-6-(22-thiahexacyclo[12.11.0.02,7.08,13.015,23.016,21]pentacosa-1(14),2(7),3,5,8,10,12,15(23),16,18,20,24-dodecaen-5-yl)-1,3,5-triazine
CID 152878065
18-[4-phenanthren-9-yl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]-5-phenyl-6-oxa-11-thia-4-azapentacyclo[10.8.0.02,10.03,7.015,20]icosa-1(12),2(10),3(7),4,8,13,15(20),16,18-nonaene
CID 177086052
2-[9-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzothiophen-2-yl]-4-phenylquinazoline
CID 149314451
2,4-diphenyl-6-[8-[3-[3-(3-phenylphenyl)phenyl]phenyl]dibenzothiophen-1-yl]-1,3,5-triazine
CID 134199031
2-dibenzothiophen-1-yl-4-phenyl-6-[4-(8-triphenylen-2-yldibenzothiophen-1-yl)phenyl]-1,3,5-triazine
CID 134199441
2-(8-chrysen-2-yldibenzothiophen-1-yl)-4-dibenzothiophen-4-yl-6-phenyl-1,3,5-triazine
CID 134199250

Frequently Asked Questions

What is the IUPAC name of 5-[4-(4-phenanthren-9-yl-6-phenyl-1,3,5-triazin-2-yl)phenyl]-21-phenyl-9-thia-20-azapentacyclo[11.8.0.02,10.03,8.014,19]henicosa-1(13),2(10),3(8),4,6,11,14,16,18,20-decaene?
The IUPAC name of 5-[4-(4-phenanthren-9-yl-6-phenyl-1,3,5-triazin-2-yl)phenyl]-21-phenyl-9-thia-20-azapentacyclo[11.8.0.02,10.03,8.014,19]henicosa-1(13),2(10),3(8),4,6,11,14,16,18,20-decaene (CID 166009861) is 5-[4-(4-phenanthren-9-yl-6-phenyl-1,3,5-triazin-2-yl)phenyl]-21-phenyl-9-thia-20-azapentacyclo[11.8.0.02,10.03,8.014,19]henicosa-1(13),2(10),3(8),4,6,11,14,16,18,20-decaene.
What is the SMILES notation for 5-[4-(4-phenanthren-9-yl-6-phenyl-1,3,5-triazin-2-yl)phenyl]-21-phenyl-9-thia-20-azapentacyclo[11.8.0.02,10.03,8.014,19]henicosa-1(13),2(10),3(8),4,6,11,14,16,18,20-decaene?
The canonical SMILES for 5-[4-(4-phenanthren-9-yl-6-phenyl-1,3,5-triazin-2-yl)phenyl]-21-phenyl-9-thia-20-azapentacyclo[11.8.0.02,10.03,8.014,19]henicosa-1(13),2(10),3(8),4,6,11,14,16,18,20-decaene is c1ccc(-c2nc(-c3ccc(-c4ccc5sc6ccc7c8ccccc8nc(-c8ccccc8)c7c6c5c4)cc3)nc(-c3cc4ccccc4c4ccccc34)n2)cc1.
What is the InChIKey of 5-[4-(4-phenanthren-9-yl-6-phenyl-1,3,5-triazin-2-yl)phenyl]-21-phenyl-9-thia-20-azapentacyclo[11.8.0.02,10.03,8.014,19]henicosa-1(13),2(10),3(8),4,6,11,14,16,18,20-decaene?
The InChIKey is NYMATAQVDCOLIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C54H32N4S/c1-3-13-34(14-4-1)51-50-43(42-21-11-12-22-46(42)55-51)28-30-48-49(50)45-31-37(27-29-47(45)59-48)33-23-25-36(26-24-33)53-56-52(35-15-5-2-6-16-35)57-54(58-53)44-32-38-17-7-8-18-39(38)40-19-9-10-20-41(40)44/h1-32H.
What are the key properties of 5-[4-(4-phenanthren-9-yl-6-phenyl-1,3,5-triazin-2-yl)phenyl]-21-phenyl-9-thia-20-azapentacyclo[11.8.0.02,10.03,8.014,19]henicosa-1(13),2(10),3(8),4,6,11,14,16,18,20-decaene?
5-[4-(4-phenanthren-9-yl-6-phenyl-1,3,5-triazin-2-yl)phenyl]-21-phenyl-9-thia-20-azapentacyclo[11.8.0.02,10.03,8.014,19]henicosa-1(13),2(10),3(8),4,6,11,14,16,18,20-decaene has a molecular weight of 768.95 g/mol, XLogP of 14.58, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-(4-phenanthren-9-yl-6-phenyl-1,3,5-triazin-2-yl)phenyl]-21-phenyl-9-thia-20-azapentacyclo[11.8.0.02,10.03,8.014,19]henicosa-1(13),2(10),3(8),4,6,11,14,16,18,20-decaene is sourced from PubChem (CID 166009861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).