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

C57H36N4S — CID 165054756

IUPAC14-[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
SMILESc1ccc(-c2cc(-c3ccccc3)cc(-c3nc(-c4ccccc4)nc(-c4ccccc4-n4c5ccccc5c5c6c(ccc54)sc4c(-c5ccccc5)cccc46)n3)c2)cc1
InChIInChI=1S/C57H36N4S/c1-5-18-37(19-6-1)41-34-42(38-20-7-2-8-21-38)36-43(35-41)56-58-55(40-24-11-4-12-25-40)59-57(60-56)46-27-14-16-31-49(46)61-48-30-15-13-26-45(48)52-50(61)32-33-51-53(52)47-29-17-28-44(54(47)62-51)39-22-9-3-10-23-39/h1-36H
InChIKeyUSEKUWZNKFTCQE-UHFFFAOYSA-N
MW809.01 g/mol
LogP15.34
Rot. Bonds7

About 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

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 (PubChem CID 165054756) has the molecular formula C57H36N4S and a molecular weight of 809.01 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name14-[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
PubChem CID165054756
Molecular FormulaC57H36N4S
Molecular Weight809.01 g/mol
Exact Mass808.27
IUPAC Name14-[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
SMILESc1ccc(-c2cc(-c3ccccc3)cc(-c3nc(-c4ccccc4)nc(-c4ccccc4-n4c5ccccc5c5c6c(ccc54)sc4c(-c5ccccc5)cccc46)n3)c2)cc1
InChIInChI=1S/C57H36N4S/c1-5-18-37(19-6-1)41-34-42(38-20-7-2-8-21-38)36-43(35-41)56-58-55(40-24-11-4-12-25-40)59-57(60-56)46-27-14-16-31-49(46)61-48-30-15-13-26-45(48)52-50(61)32-33-51-53(52)47-29-17-28-44(54(47)62-51)39-22-9-3-10-23-39/h1-36H
InChIKeyUSEKUWZNKFTCQE-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 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 with MolForge

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Related Compounds

5-[2-[4-(3,5-diphenylphenyl)-6-phenyl-1,3,5-triazin-2-yl]phenyl]-11-phenyl-[1]benzothiolo[3,2-c]carbazole
CID 164962109
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
9-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)-2-phenylphenyl]-4-(6-phenyldibenzothiophen-1-yl)carbazole
CID 164983690
4-phenyl-7-[2-[4-phenyl-6-(3-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]-[1]benzothiolo[2,3-b]carbazole
CID 165101117
3-[9-[4-[3-(3,5-diphenylphenyl)phenyl]-6-phenyl-1,3,5-triazin-2-yl]dibenzothiophen-2-yl]-9-(2-phenylphenyl)carbazole
CID 154601901
14-[2-(4,6-diphenyl-1,3,5-triazin-2-yl)-4-phenylphenyl]-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 153460114
3-[3-[4-(18-carbazol-9-yl-3,20-dithiapentacyclo[11.7.0.02,10.04,9.014,19]icosa-1(13),2(10),4(9),5,7,11,14(19),15,17-nonaen-5-yl)-6-phenyl-1,3,5-triazin-2-yl]phenyl]-9-[7-(4,6-diphenyl-1,3,5-triazin-2-yl)-9,20-dithiapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3(8),4,6,11,14(19),15,17-nonaen-18-yl]carbazole
CID 166980225
9-[2-[8-[4-(3,5-diphenylphenyl)-6-phenyl-1,3,5-triazin-2-yl]dibenzothiophen-1-yl]phenyl]carbazole
CID 176607682
9-[4-(9-carbazol-9-yldibenzothiophen-4-yl)-6-phenyl-1,3,5-triazin-2-yl]-4-phenylcarbazole
CID 163690161
9-[8-[9-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzothiophen-4-yl]dibenzothiophen-4-yl]carbazole
CID 169011326
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
9-[9-[6-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzothiophen-4-yl]dibenzothiophen-4-yl]carbazole
CID 169011010

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is c1ccc(-c2cc(-c3ccccc3)cc(-c3nc(-c4ccccc4)nc(-c4ccccc4-n4c5ccccc5c5c6c(ccc54)sc4c(-c5ccccc5)cccc46)n3)c2)cc1.
What is the InChIKey of 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?
The InChIKey is USEKUWZNKFTCQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C57H36N4S/c1-5-18-37(19-6-1)41-34-42(38-20-7-2-8-21-38)36-43(35-41)56-58-55(40-24-11-4-12-25-40)59-57(60-56)46-27-14-16-31-49(46)61-48-30-15-13-26-45(48)52-50(61)32-33-51-53(52)47-29-17-28-44(54(47)62-51)39-22-9-3-10-23-39/h1-36H.
What are the key properties of 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?
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 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 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 is sourced from PubChem (CID 165054756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).