2-phenyl-4-(21-thiapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15(20),16,18-decaen-18-yl)-6-[3-(3,4,5-triphenylphenyl)phenyl]-1,3,5-triazine

C59H37N3S — CID 170131741

IUPAC2-phenyl-4-(21-thiapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15(20),16,18-decaen-18-yl)-6-[3-(3,4,5-triphenylphenyl)phenyl]-1,3,5-triazine
SMILESc1ccc(-c2nc(-c3cccc(-c4cc(-c5ccccc5)c(-c5ccccc5)c(-c5ccccc5)c4)c3)nc(-c3ccc4c(c3)sc3c5ccccc5c5ccccc5c43)n2)cc1
InChIInChI=1S/C59H37N3S/c1-5-18-38(19-6-1)51-35-45(36-52(39-20-7-2-8-21-39)54(51)40-22-9-3-10-23-40)42-26-17-27-43(34-42)58-60-57(41-24-11-4-12-25-41)61-59(62-58)44-32-33-50-53(37-44)63-56-49-31-16-14-29-47(49)46-28-13-15-30-48(46)55(50)56/h1-37H
InChIKeyPTHCOSHMQUUDLG-UHFFFAOYSA-N
MW820.03 g/mol
LogP16.21
Rot. Bonds7

About 2-phenyl-4-(21-thiapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15(20),16,18-decaen-18-yl)-6-[3-(3,4,5-triphenylphenyl)phenyl]-1,3,5-triazine

2-phenyl-4-(21-thiapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15(20),16,18-decaen-18-yl)-6-[3-(3,4,5-triphenylphenyl)phenyl]-1,3,5-triazine (PubChem CID 170131741) has the molecular formula C59H37N3S and a molecular weight of 820.03 g/mol. Its IUPAC name is 2-phenyl-4-(21-thiapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15(20),16,18-decaen-18-yl)-6-[3-(3,4,5-triphenylphenyl)phenyl]-1,3,5-triazine.

Molecular Properties

Compound Name2-phenyl-4-(21-thiapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15(20),16,18-decaen-18-yl)-6-[3-(3,4,5-triphenylphenyl)phenyl]-1,3,5-triazine
PubChem CID170131741
Molecular FormulaC59H37N3S
Molecular Weight820.03 g/mol
Exact Mass819.27
IUPAC Name2-phenyl-4-(21-thiapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15(20),16,18-decaen-18-yl)-6-[3-(3,4,5-triphenylphenyl)phenyl]-1,3,5-triazine
SMILESc1ccc(-c2nc(-c3cccc(-c4cc(-c5ccccc5)c(-c5ccccc5)c(-c5ccccc5)c4)c3)nc(-c3ccc4c(c3)sc3c5ccccc5c5ccccc5c43)n2)cc1
InChIInChI=1S/C59H37N3S/c1-5-18-38(19-6-1)51-35-45(36-52(39-20-7-2-8-21-39)54(51)40-22-9-3-10-23-40)42-26-17-27-43(34-42)58-60-57(41-24-11-4-12-25-41)61-59(62-58)44-32-33-50-53(37-44)63-56-49-31-16-14-29-47(49)46-28-13-15-30-48(46)55(50)56/h1-37H
InChIKeyPTHCOSHMQUUDLG-UHFFFAOYSA-N
XLogP16.21
TPSA38.67 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms63
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500820.03
LogP ≤ 516.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 2-phenyl-4-(21-thiapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15(20),16,18-decaen-18-yl)-6-[3-(3,4,5-triphenylphenyl)phenyl]-1,3,5-triazine with MolForge

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Related Compounds

2,4-diphenyl-6-[3-(21-thiapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15(20),16,18-decaen-17-yl)phenyl]-1,3,5-triazine
CID 134299695
2-phenyl-4-(2-phenylphenyl)-6-[3-(16-thiahexacyclo[12.11.0.02,7.08,13.015,23.017,22]pentacosa-1(14),2,4,6,8(13),9,11,15(23),17,19,21,24-dodecaen-10-yl)phenyl]-1,3,5-triazine
CID 139337927
18-[3-[10-(4-phenylphenyl)anthracen-9-yl]phenyl]-21-thiapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15(20),16,18-decaene
CID 118503598
18-[3-[10-(4-naphthalen-1-ylphenyl)anthracen-9-yl]phenyl]-21-thiapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15(20),16,18-decaene;18-[3-[10-(3-phenylphenyl)anthracen-9-yl]phenyl]-21-thiapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15(20),16,18-decaene;18-[3-[10-(4-phenylphenyl)anthracen-9-yl]phenyl]-21-thiapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15(20),16,18-decaene
CID 160996213
2-phenyl-4-(4-phenylphenyl)-6-[3-[3-[3-(21-thiapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15,17,19-decaen-16-yl)phenyl]phenyl]phenyl]-1,3,5-triazine
CID 134299574
2,4-diphenyl-6-[7-(1-phenyldibenzothiophen-3-yl)dibenzothiophen-4-yl]-1,3,5-triazine
CID 170378405
18-[3-[10-(3-naphthalen-2-ylphenyl)anthracen-9-yl]phenyl]-21-thiapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15(20),16,18-decaene;18-[3-(10-phenylanthracen-9-yl)phenyl]-21-thiapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15(20),16,18-decaene
CID 159007418
2-[4-[3-(7,9-diphenyldibenzothiophen-4-yl)phenyl]phenyl]-4,6-diphenyl-1,3,5-triazine
CID 164838372
2-phenyl-4-[7-(1-phenyldibenzothiophen-3-yl)dibenzothiophen-3-yl]-6-(4-phenylphenyl)-1,3,5-triazine
CID 170378557
2-(3-phenylphenyl)-4-(4-phenylphenyl)-6-[9-(4-phenylphenyl)dibenzothiophen-3-yl]-1,3,5-triazine
CID 164797872
2-[3-(7,9-diphenyldibenzothiophen-4-yl)phenyl]-4,6-diphenyl-1,3,5-triazine
CID 164884877
2-(9-dibenzothiophen-1-yldibenzothiophen-3-yl)-4-phenyl-6-(3-phenylphenyl)-1,3,5-triazine
CID 155377527

Frequently Asked Questions

What is the IUPAC name of 2-phenyl-4-(21-thiapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15(20),16,18-decaen-18-yl)-6-[3-(3,4,5-triphenylphenyl)phenyl]-1,3,5-triazine?
The IUPAC name of 2-phenyl-4-(21-thiapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15(20),16,18-decaen-18-yl)-6-[3-(3,4,5-triphenylphenyl)phenyl]-1,3,5-triazine (CID 170131741) is 2-phenyl-4-(21-thiapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15(20),16,18-decaen-18-yl)-6-[3-(3,4,5-triphenylphenyl)phenyl]-1,3,5-triazine.
What is the SMILES notation for 2-phenyl-4-(21-thiapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15(20),16,18-decaen-18-yl)-6-[3-(3,4,5-triphenylphenyl)phenyl]-1,3,5-triazine?
The canonical SMILES for 2-phenyl-4-(21-thiapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15(20),16,18-decaen-18-yl)-6-[3-(3,4,5-triphenylphenyl)phenyl]-1,3,5-triazine is c1ccc(-c2nc(-c3cccc(-c4cc(-c5ccccc5)c(-c5ccccc5)c(-c5ccccc5)c4)c3)nc(-c3ccc4c(c3)sc3c5ccccc5c5ccccc5c43)n2)cc1.
What is the InChIKey of 2-phenyl-4-(21-thiapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15(20),16,18-decaen-18-yl)-6-[3-(3,4,5-triphenylphenyl)phenyl]-1,3,5-triazine?
The InChIKey is PTHCOSHMQUUDLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C59H37N3S/c1-5-18-38(19-6-1)51-35-45(36-52(39-20-7-2-8-21-39)54(51)40-22-9-3-10-23-40)42-26-17-27-43(34-42)58-60-57(41-24-11-4-12-25-41)61-59(62-58)44-32-33-50-53(37-44)63-56-49-31-16-14-29-47(49)46-28-13-15-30-48(46)55(50)56/h1-37H.
What are the key properties of 2-phenyl-4-(21-thiapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15(20),16,18-decaen-18-yl)-6-[3-(3,4,5-triphenylphenyl)phenyl]-1,3,5-triazine?
2-phenyl-4-(21-thiapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15(20),16,18-decaen-18-yl)-6-[3-(3,4,5-triphenylphenyl)phenyl]-1,3,5-triazine has a molecular weight of 820.03 g/mol, XLogP of 16.21, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-phenyl-4-(21-thiapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15(20),16,18-decaen-18-yl)-6-[3-(3,4,5-triphenylphenyl)phenyl]-1,3,5-triazine is sourced from PubChem (CID 170131741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).