7-(3,5-diphenylphenyl)-5-(4,6-diphenyl-1,3,5-triazin-2-yl)-14-phenyl-9-thia-14-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3(8),4,6,11,15,17,19-nonaene

C57H36N4S — CID 153459960

IUPAC7-(3,5-diphenylphenyl)-5-(4,6-diphenyl-1,3,5-triazin-2-yl)-14-phenyl-9-thia-14-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3(8),4,6,11,15,17,19-nonaene
SMILESc1ccc(-c2cc(-c3ccccc3)cc(-c3cc(-c4nc(-c5ccccc5)nc(-c5ccccc5)n4)cc4c3sc3ccc5c(c6ccccc6n5-c5ccccc5)c34)c2)cc1
InChIInChI=1S/C57H36N4S/c1-6-18-37(19-7-1)41-32-42(38-20-8-2-9-21-38)34-43(33-41)47-35-44(57-59-55(39-22-10-3-11-23-39)58-56(60-57)40-24-12-4-13-25-40)36-48-53-51(62-54(47)48)31-30-50-52(53)46-28-16-17-29-49(46)61(50)45-26-14-5-15-27-45/h1-36H
InChIKeySBUAHASNOPIUHH-UHFFFAOYSA-N
MW809.01 g/mol
LogP15.34
Rot. Bonds7

About 7-(3,5-diphenylphenyl)-5-(4,6-diphenyl-1,3,5-triazin-2-yl)-14-phenyl-9-thia-14-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3(8),4,6,11,15,17,19-nonaene

7-(3,5-diphenylphenyl)-5-(4,6-diphenyl-1,3,5-triazin-2-yl)-14-phenyl-9-thia-14-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3(8),4,6,11,15,17,19-nonaene (PubChem CID 153459960) has the molecular formula C57H36N4S and a molecular weight of 809.01 g/mol. Its IUPAC name is 7-(3,5-diphenylphenyl)-5-(4,6-diphenyl-1,3,5-triazin-2-yl)-14-phenyl-9-thia-14-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3(8),4,6,11,15,17,19-nonaene.

Molecular Properties

Compound Name7-(3,5-diphenylphenyl)-5-(4,6-diphenyl-1,3,5-triazin-2-yl)-14-phenyl-9-thia-14-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3(8),4,6,11,15,17,19-nonaene
PubChem CID153459960
Molecular FormulaC57H36N4S
Molecular Weight809.01 g/mol
Exact Mass808.27
IUPAC Name7-(3,5-diphenylphenyl)-5-(4,6-diphenyl-1,3,5-triazin-2-yl)-14-phenyl-9-thia-14-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3(8),4,6,11,15,17,19-nonaene
SMILESc1ccc(-c2cc(-c3ccccc3)cc(-c3cc(-c4nc(-c5ccccc5)nc(-c5ccccc5)n4)cc4c3sc3ccc5c(c6ccccc6n5-c5ccccc5)c34)c2)cc1
InChIInChI=1S/C57H36N4S/c1-6-18-37(19-7-1)41-32-42(38-20-8-2-9-21-38)34-43(33-41)47-35-44(57-59-55(39-22-10-3-11-23-39)58-56(60-57)40-24-12-4-13-25-40)36-48-53-51(62-54(47)48)31-30-50-52(53)46-28-16-17-29-49(46)61(50)45-26-14-5-15-27-45/h1-36H
InChIKeySBUAHASNOPIUHH-UHFFFAOYSA-N
XLogP15.34
TPSA43.60 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms62
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500809.01
LogP ≤ 515.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 7-(3,5-diphenylphenyl)-5-(4,6-diphenyl-1,3,5-triazin-2-yl)-14-phenyl-9-thia-14-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3(8),4,6,11,15,17,19-nonaene 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

14-[2-[4-(3,5-diphenylphenyl)-6-phenyl-1,3,5-triazin-2-yl]phenyl]-7-phenyl-9-thia-14-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3(8),4,6,11,15,17,19-nonaene
CID 165054756
7-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)-5-(2-phenylphenyl)-2-pyridinyl]-14-phenyl-9-thia-14-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3(8),4,6,11,15,17,19-nonaene
CID 153459626
3-[2-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzothiophen-4-yl]-9-phenylcarbazole
CID 154938927
9-[3-[7-(4,6-diphenyl-1,3,5-triazin-2-yl)-9,14-dithiapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3(8),4,6,11,15,17,19-nonaen-5-yl]phenyl]carbazole
CID 146294747
8-[2-(4,6-diphenyl-1,3,5-triazin-2-yl)-4-(3-phenylphenyl)phenyl]-5-phenyl-[1]benzothiolo[3,2-c]carbazole
CID 147664565
14-[3-[3-(4-dibenzothiophen-4-yl-6-phenyl-1,3,5-triazin-2-yl)phenyl]phenyl]-9-thia-14-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaene
CID 156552099
5-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)-5-(3-phenylphenyl)-2-pyridinyl]-14-phenyl-9-thia-14-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3(8),4,6,11,15,17,19-nonaene
CID 153459816
9-phenyl-3-[4-phenyl-6-[3-phenyl-5-(6-phenyldibenzothiophen-4-yl)phenyl]-1,3,5-triazin-2-yl]carbazole
CID 164736771
9-[4-(2,5-diphenylphenyl)-2-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-5-phenyl-[1]benzothiolo[3,2-c]carbazole
CID 153459765
3-[4-[6-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzothiophen-1-yl]phenyl]-9-phenylcarbazole
CID 154602240
9-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-5,14-diphenyl-9,14-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3(8),4,6,11,15,17,19-nonaene
CID 139481059
6-[4-(2,6-diphenylphenyl)-2-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-14-phenyl-9-thia-14-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3(8),4,6,11,15,17,19-nonaene;7-[4-(2,6-diphenylphenyl)-2-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-14-phenyl-9-thia-14-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3(8),4,6,11,15,17,19-nonaene
CID 157321700

Frequently Asked Questions

What is the IUPAC name of 7-(3,5-diphenylphenyl)-5-(4,6-diphenyl-1,3,5-triazin-2-yl)-14-phenyl-9-thia-14-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3(8),4,6,11,15,17,19-nonaene?
The IUPAC name of 7-(3,5-diphenylphenyl)-5-(4,6-diphenyl-1,3,5-triazin-2-yl)-14-phenyl-9-thia-14-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3(8),4,6,11,15,17,19-nonaene (CID 153459960) is 7-(3,5-diphenylphenyl)-5-(4,6-diphenyl-1,3,5-triazin-2-yl)-14-phenyl-9-thia-14-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3(8),4,6,11,15,17,19-nonaene.
What is the SMILES notation for 7-(3,5-diphenylphenyl)-5-(4,6-diphenyl-1,3,5-triazin-2-yl)-14-phenyl-9-thia-14-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3(8),4,6,11,15,17,19-nonaene?
The canonical SMILES for 7-(3,5-diphenylphenyl)-5-(4,6-diphenyl-1,3,5-triazin-2-yl)-14-phenyl-9-thia-14-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3(8),4,6,11,15,17,19-nonaene is c1ccc(-c2cc(-c3ccccc3)cc(-c3cc(-c4nc(-c5ccccc5)nc(-c5ccccc5)n4)cc4c3sc3ccc5c(c6ccccc6n5-c5ccccc5)c34)c2)cc1.
What is the InChIKey of 7-(3,5-diphenylphenyl)-5-(4,6-diphenyl-1,3,5-triazin-2-yl)-14-phenyl-9-thia-14-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3(8),4,6,11,15,17,19-nonaene?
The InChIKey is SBUAHASNOPIUHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C57H36N4S/c1-6-18-37(19-7-1)41-32-42(38-20-8-2-9-21-38)34-43(33-41)47-35-44(57-59-55(39-22-10-3-11-23-39)58-56(60-57)40-24-12-4-13-25-40)36-48-53-51(62-54(47)48)31-30-50-52(53)46-28-16-17-29-49(46)61(50)45-26-14-5-15-27-45/h1-36H.
What are the key properties of 7-(3,5-diphenylphenyl)-5-(4,6-diphenyl-1,3,5-triazin-2-yl)-14-phenyl-9-thia-14-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3(8),4,6,11,15,17,19-nonaene?
7-(3,5-diphenylphenyl)-5-(4,6-diphenyl-1,3,5-triazin-2-yl)-14-phenyl-9-thia-14-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3(8),4,6,11,15,17,19-nonaene has a molecular weight of 809.01 g/mol, XLogP of 15.34, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(3,5-diphenylphenyl)-5-(4,6-diphenyl-1,3,5-triazin-2-yl)-14-phenyl-9-thia-14-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3(8),4,6,11,15,17,19-nonaene is sourced from PubChem (CID 153459960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).