20-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-3-thia-5,20-diazapentacyclo[11.7.0.02,10.04,9.014,19]icosa-1(13),2(10),4(9),5,7,11,14,16,18-nonaene;20-[4-phenyl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]-3-thia-5,20-diazapentacyclo[11.7.0.02,10.04,9.014,19]icosa-1(13),2(10),4(9),5,7,11,14,16,18-nonaene;20-[4-(4-phenylphenyl)quinazolin-2-yl]-3-thia-5,20-diazapentacyclo[11.7.0.02,10.04,9.014,19]icosa-1(13),2(10),4(9),5,7,11,14,16,18-nonaene;20-(4-phenylquinazolin-2-yl)-3-thia-5,20-diazapentacyclo[11.7.0.02,10.04,9.014,19]icosa-1(13),2(10),4(9),5,7,11,14,16,18-nonaene

C144H86N18S4 — CID 157256477

IUPAC20-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-3-thia-5,20-diazapentacyclo[11.7.0.02,10.04,9.014,19]icosa-1(13),2(10),4(9),5,7,11,14,16,18-nonaene;20-[4-phenyl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]-3-thia-5,20-diazapentacyclo[11.7.0.02,10.04,9.014,19]icosa-1(13),2(10),4(9),5,7,11,14,16,18-nonaene;20-[4-(4-phenylphenyl)quinazolin-2-yl]-3-thia-5,20-diazapentacyclo[11.7.0.02,10.04,9.014,19]icosa-1(13),2(10),4(9),5,7,11,14,16,18-nonaene;20-(4-phenylquinazolin-2-yl)-3-thia-5,20-diazapentacyclo[11.7.0.02,10.04,9.014,19]icosa-1(13),2(10),4(9),5,7,11,14,16,18-nonaene
SMILESc1ccc(-c2ccc(-c3nc(-c4ccccc4)nc(-n4c5ccccc5c5ccc6c7cccnc7sc6c54)n3)cc2)cc1.c1ccc(-c2ccc(-c3nc(-n4c5ccccc5c5ccc6c7cccnc7sc6c54)nc4ccccc34)cc2)cc1.c1ccc(-c2nc(-c3ccccc3)nc(-c3cccc(-n4c5ccccc5c5ccc6c7cccnc7sc6c54)c3)n2)cc1.c1ccc(-c2nc(-n3c4ccccc4c4ccc5c6cccnc6sc5c43)nc3ccccc23)cc1
InChIInChI=1S/2C38H23N5S.C37H22N4S.C31H18N4S/c1-3-11-24(12-4-1)35-40-36(25-13-5-2-6-14-25)42-37(41-35)26-15-9-16-27(23-26)43-32-19-8-7-17-28(32)29-20-21-30-31-18-10-22-39-38(31)44-34(30)33(29)43;1-3-10-24(11-4-1)25-17-19-27(20-18-25)36-40-35(26-12-5-2-6-13-26)41-38(42-36)43-32-16-8-7-14-28(32)29-21-22-30-31-15-9-23-39-37(31)44-34(30)33(29)43;1-2-9-23(10-3-1)24-16-18-25(19-17-24)33-30-12-4-6-14-31(30)39-37(40-33)41-32-15-7-5-11-26(32)27-20-21-28-29-13-8-22-38-36(29)42-35(28)34(27)41;1-2-9-19(10-3-1)27-24-12-4-6-14-25(24)33-31(34-27)35-26-15-7-5-11-20(26)21-16-17-22-23-13-8-18-32-30(23)36-29(22)28(21)35/h2*1-23H;1-22H;1-18H
InChIKeyAWYIZZSHFYLBIN-UHFFFAOYSA-N
MW2196.67 g/mol
LogP37.45
Rot. Bonds13

About 20-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-3-thia-5,20-diazapentacyclo[11.7.0.02,10.04,9.014,19]icosa-1(13),2(10),4(9),5,7,11,14,16,18-nonaene;20-[4-phenyl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]-3-thia-5,20-diazapentacyclo[11.7.0.02,10.04,9.014,19]icosa-1(13),2(10),4(9),5,7,11,14,16,18-nonaene;20-[4-(4-phenylphenyl)quinazolin-2-yl]-3-thia-5,20-diazapentacyclo[11.7.0.02,10.04,9.014,19]icosa-1(13),2(10),4(9),5,7,11,14,16,18-nonaene;20-(4-phenylquinazolin-2-yl)-3-thia-5,20-diazapentacyclo[11.7.0.02,10.04,9.014,19]icosa-1(13),2(10),4(9),5,7,11,14,16,18-nonaene

20-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-3-thia-5,20-diazapentacyclo[11.7.0.02,10.04,9.014,19]icosa-1(13),2(10),4(9),5,7,11,14,16,18-nonaene;20-[4-phenyl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]-3-thia-5,20-diazapentacyclo[11.7.0.02,10.04,9.014,19]icosa-1(13),2(10),4(9),5,7,11,14,16,18-nonaene;20-[4-(4-phenylphenyl)quinazolin-2-yl]-3-thia-5,20-diazapentacyclo[11.7.0.02,10.04,9.014,19]icosa-1(13),2(10),4(9),5,7,11,14,16,18-nonaene;20-(4-phenylquinazolin-2-yl)-3-thia-5,20-diazapentacyclo[11.7.0.02,10.04,9.014,19]icosa-1(13),2(10),4(9),5,7,11,14,16,18-nonaene (PubChem CID 157256477) has the molecular formula C144H86N18S4 and a molecular weight of 2196.67 g/mol. Its IUPAC name is 20-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-3-thia-5,20-diazapentacyclo[11.7.0.02,10.04,9.014,19]icosa-1(13),2(10),4(9),5,7,11,14,16,18-nonaene;20-[4-phenyl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]-3-thia-5,20-diazapentacyclo[11.7.0.02,10.04,9.014,19]icosa-1(13),2(10),4(9),5,7,11,14,16,18-nonaene;20-[4-(4-phenylphenyl)quinazolin-2-yl]-3-thia-5,20-diazapentacyclo[11.7.0.02,10.04,9.014,19]icosa-1(13),2(10),4(9),5,7,11,14,16,18-nonaene;20-(4-phenylquinazolin-2-yl)-3-thia-5,20-diazapentacyclo[11.7.0.02,10.04,9.014,19]icosa-1(13),2(10),4(9),5,7,11,14,16,18-nonaene.

Molecular Properties

Compound Name20-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-3-thia-5,20-diazapentacyclo[11.7.0.02,10.04,9.014,19]icosa-1(13),2(10),4(9),5,7,11,14,16,18-nonaene;20-[4-phenyl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]-3-thia-5,20-diazapentacyclo[11.7.0.02,10.04,9.014,19]icosa-1(13),2(10),4(9),5,7,11,14,16,18-nonaene;20-[4-(4-phenylphenyl)quinazolin-2-yl]-3-thia-5,20-diazapentacyclo[11.7.0.02,10.04,9.014,19]icosa-1(13),2(10),4(9),5,7,11,14,16,18-nonaene;20-(4-phenylquinazolin-2-yl)-3-thia-5,20-diazapentacyclo[11.7.0.02,10.04,9.014,19]icosa-1(13),2(10),4(9),5,7,11,14,16,18-nonaene
PubChem CID157256477
Molecular FormulaC144H86N18S4
Molecular Weight2196.67 g/mol
Exact Mass2194.62
IUPAC Name20-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-3-thia-5,20-diazapentacyclo[11.7.0.02,10.04,9.014,19]icosa-1(13),2(10),4(9),5,7,11,14,16,18-nonaene;20-[4-phenyl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]-3-thia-5,20-diazapentacyclo[11.7.0.02,10.04,9.014,19]icosa-1(13),2(10),4(9),5,7,11,14,16,18-nonaene;20-[4-(4-phenylphenyl)quinazolin-2-yl]-3-thia-5,20-diazapentacyclo[11.7.0.02,10.04,9.014,19]icosa-1(13),2(10),4(9),5,7,11,14,16,18-nonaene;20-(4-phenylquinazolin-2-yl)-3-thia-5,20-diazapentacyclo[11.7.0.02,10.04,9.014,19]icosa-1(13),2(10),4(9),5,7,11,14,16,18-nonaene
SMILESc1ccc(-c2ccc(-c3nc(-c4ccccc4)nc(-n4c5ccccc5c5ccc6c7cccnc7sc6c54)n3)cc2)cc1.c1ccc(-c2ccc(-c3nc(-n4c5ccccc5c5ccc6c7cccnc7sc6c54)nc4ccccc34)cc2)cc1.c1ccc(-c2nc(-c3ccccc3)nc(-c3cccc(-n4c5ccccc5c5ccc6c7cccnc7sc6c54)c3)n2)cc1.c1ccc(-c2nc(-n3c4ccccc4c4ccc5c6cccnc6sc5c43)nc3ccccc23)cc1
InChIInChI=1S/2C38H23N5S.C37H22N4S.C31H18N4S/c1-3-11-24(12-4-1)35-40-36(25-13-5-2-6-14-25)42-37(41-35)26-15-9-16-27(23-26)43-32-19-8-7-17-28(32)29-20-21-30-31-18-10-22-39-38(31)44-34(30)33(29)43;1-3-10-24(11-4-1)25-17-19-27(20-18-25)36-40-35(26-12-5-2-6-13-26)41-38(42-36)43-32-16-8-7-14-28(32)29-21-22-30-31-15-9-23-39-37(31)44-34(30)33(29)43;1-2-9-23(10-3-1)24-16-18-25(19-17-24)33-30-12-4-6-14-31(30)39-37(40-33)41-32-15-7-5-11-26(32)27-20-21-28-29-13-8-22-38-36(29)42-35(28)34(27)41;1-2-9-19(10-3-1)27-24-12-4-6-14-25(24)33-31(34-27)35-26-15-7-5-11-20(26)21-16-17-22-23-13-8-18-32-30(23)36-29(22)28(21)35/h2*1-23H;1-22H;1-18H
InChIKeyAWYIZZSHFYLBIN-UHFFFAOYSA-N
XLogP37.45
TPSA200.18 Ų
H-Bond Donors
H-Bond Acceptors22
Rotatable Bonds13
Heavy Atoms166
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002196.67
LogP ≤ 537.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1022

Analyze 20-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-3-thia-5,20-diazapentacyclo[11.7.0.02,10.04,9.014,19]icosa-1(13),2(10),4(9),5,7,11,14,16,18-nonaene;20-[4-phenyl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]-3-thia-5,20-diazapentacyclo[11.7.0.02,10.04,9.014,19]icosa-1(13),2(10),4(9),5,7,11,14,16,18-nonaene;20-[4-(4-phenylphenyl)quinazolin-2-yl]-3-thia-5,20-diazapentacyclo[11.7.0.02,10.04,9.014,19]icosa-1(13),2(10),4(9),5,7,11,14,16,18-nonaene;20-(4-phenylquinazolin-2-yl)-3-thia-5,20-diazapentacyclo[11.7.0.02,10.04,9.014,19]icosa-1(13),2(10),4(9),5,7,11,14,16,18-nonaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 20-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-3-thia-5,20-diazapentacyclo[11.7.0.02,10.04,9.014,19]icosa-1(13),2(10),4(9),5,7,11,14,16,18-nonaene;20-[4-phenyl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]-3-thia-5,20-diazapentacyclo[11.7.0.02,10.04,9.014,19]icosa-1(13),2(10),4(9),5,7,11,14,16,18-nonaene;20-[4-(4-phenylphenyl)quinazolin-2-yl]-3-thia-5,20-diazapentacyclo[11.7.0.02,10.04,9.014,19]icosa-1(13),2(10),4(9),5,7,11,14,16,18-nonaene;20-(4-phenylquinazolin-2-yl)-3-thia-5,20-diazapentacyclo[11.7.0.02,10.04,9.014,19]icosa-1(13),2(10),4(9),5,7,11,14,16,18-nonaene?
The IUPAC name of 20-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-3-thia-5,20-diazapentacyclo[11.7.0.02,10.04,9.014,19]icosa-1(13),2(10),4(9),5,7,11,14,16,18-nonaene;20-[4-phenyl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]-3-thia-5,20-diazapentacyclo[11.7.0.02,10.04,9.014,19]icosa-1(13),2(10),4(9),5,7,11,14,16,18-nonaene;20-[4-(4-phenylphenyl)quinazolin-2-yl]-3-thia-5,20-diazapentacyclo[11.7.0.02,10.04,9.014,19]icosa-1(13),2(10),4(9),5,7,11,14,16,18-nonaene;20-(4-phenylquinazolin-2-yl)-3-thia-5,20-diazapentacyclo[11.7.0.02,10.04,9.014,19]icosa-1(13),2(10),4(9),5,7,11,14,16,18-nonaene (CID 157256477) is 20-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-3-thia-5,20-diazapentacyclo[11.7.0.02,10.04,9.014,19]icosa-1(13),2(10),4(9),5,7,11,14,16,18-nonaene;20-[4-phenyl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]-3-thia-5,20-diazapentacyclo[11.7.0.02,10.04,9.014,19]icosa-1(13),2(10),4(9),5,7,11,14,16,18-nonaene;20-[4-(4-phenylphenyl)quinazolin-2-yl]-3-thia-5,20-diazapentacyclo[11.7.0.02,10.04,9.014,19]icosa-1(13),2(10),4(9),5,7,11,14,16,18-nonaene;20-(4-phenylquinazolin-2-yl)-3-thia-5,20-diazapentacyclo[11.7.0.02,10.04,9.014,19]icosa-1(13),2(10),4(9),5,7,11,14,16,18-nonaene.
What is the SMILES notation for 20-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-3-thia-5,20-diazapentacyclo[11.7.0.02,10.04,9.014,19]icosa-1(13),2(10),4(9),5,7,11,14,16,18-nonaene;20-[4-phenyl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]-3-thia-5,20-diazapentacyclo[11.7.0.02,10.04,9.014,19]icosa-1(13),2(10),4(9),5,7,11,14,16,18-nonaene;20-[4-(4-phenylphenyl)quinazolin-2-yl]-3-thia-5,20-diazapentacyclo[11.7.0.02,10.04,9.014,19]icosa-1(13),2(10),4(9),5,7,11,14,16,18-nonaene;20-(4-phenylquinazolin-2-yl)-3-thia-5,20-diazapentacyclo[11.7.0.02,10.04,9.014,19]icosa-1(13),2(10),4(9),5,7,11,14,16,18-nonaene?
The canonical SMILES for 20-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-3-thia-5,20-diazapentacyclo[11.7.0.02,10.04,9.014,19]icosa-1(13),2(10),4(9),5,7,11,14,16,18-nonaene;20-[4-phenyl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]-3-thia-5,20-diazapentacyclo[11.7.0.02,10.04,9.014,19]icosa-1(13),2(10),4(9),5,7,11,14,16,18-nonaene;20-[4-(4-phenylphenyl)quinazolin-2-yl]-3-thia-5,20-diazapentacyclo[11.7.0.02,10.04,9.014,19]icosa-1(13),2(10),4(9),5,7,11,14,16,18-nonaene;20-(4-phenylquinazolin-2-yl)-3-thia-5,20-diazapentacyclo[11.7.0.02,10.04,9.014,19]icosa-1(13),2(10),4(9),5,7,11,14,16,18-nonaene is c1ccc(-c2ccc(-c3nc(-c4ccccc4)nc(-n4c5ccccc5c5ccc6c7cccnc7sc6c54)n3)cc2)cc1.c1ccc(-c2ccc(-c3nc(-n4c5ccccc5c5ccc6c7cccnc7sc6c54)nc4ccccc34)cc2)cc1.c1ccc(-c2nc(-c3ccccc3)nc(-c3cccc(-n4c5ccccc5c5ccc6c7cccnc7sc6c54)c3)n2)cc1.c1ccc(-c2nc(-n3c4ccccc4c4ccc5c6cccnc6sc5c43)nc3ccccc23)cc1.
What is the InChIKey of 20-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-3-thia-5,20-diazapentacyclo[11.7.0.02,10.04,9.014,19]icosa-1(13),2(10),4(9),5,7,11,14,16,18-nonaene;20-[4-phenyl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]-3-thia-5,20-diazapentacyclo[11.7.0.02,10.04,9.014,19]icosa-1(13),2(10),4(9),5,7,11,14,16,18-nonaene;20-[4-(4-phenylphenyl)quinazolin-2-yl]-3-thia-5,20-diazapentacyclo[11.7.0.02,10.04,9.014,19]icosa-1(13),2(10),4(9),5,7,11,14,16,18-nonaene;20-(4-phenylquinazolin-2-yl)-3-thia-5,20-diazapentacyclo[11.7.0.02,10.04,9.014,19]icosa-1(13),2(10),4(9),5,7,11,14,16,18-nonaene?
The InChIKey is AWYIZZSHFYLBIN-UHFFFAOYSA-N. The full InChI is InChI=1S/2C38H23N5S.C37H22N4S.C31H18N4S/c1-3-11-24(12-4-1)35-40-36(25-13-5-2-6-14-25)42-37(41-35)26-15-9-16-27(23-26)43-32-19-8-7-17-28(32)29-20-21-30-31-18-10-22-39-38(31)44-34(30)33(29)43;1-3-10-24(11-4-1)25-17-19-27(20-18-25)36-40-35(26-12-5-2-6-13-26)41-38(42-36)43-32-16-8-7-14-28(32)29-21-22-30-31-15-9-23-39-37(31)44-34(30)33(29)43;1-2-9-23(10-3-1)24-16-18-25(19-17-24)33-30-12-4-6-14-31(30)39-37(40-33)41-32-15-7-5-11-26(32)27-20-21-28-29-13-8-22-38-36(29)42-35(28)34(27)41;1-2-9-19(10-3-1)27-24-12-4-6-14-25(24)33-31(34-27)35-26-15-7-5-11-20(26)21-16-17-22-23-13-8-18-32-30(23)36-29(22)28(21)35/h2*1-23H;1-22H;1-18H.
What are the key properties of 20-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-3-thia-5,20-diazapentacyclo[11.7.0.02,10.04,9.014,19]icosa-1(13),2(10),4(9),5,7,11,14,16,18-nonaene;20-[4-phenyl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]-3-thia-5,20-diazapentacyclo[11.7.0.02,10.04,9.014,19]icosa-1(13),2(10),4(9),5,7,11,14,16,18-nonaene;20-[4-(4-phenylphenyl)quinazolin-2-yl]-3-thia-5,20-diazapentacyclo[11.7.0.02,10.04,9.014,19]icosa-1(13),2(10),4(9),5,7,11,14,16,18-nonaene;20-(4-phenylquinazolin-2-yl)-3-thia-5,20-diazapentacyclo[11.7.0.02,10.04,9.014,19]icosa-1(13),2(10),4(9),5,7,11,14,16,18-nonaene?
20-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-3-thia-5,20-diazapentacyclo[11.7.0.02,10.04,9.014,19]icosa-1(13),2(10),4(9),5,7,11,14,16,18-nonaene;20-[4-phenyl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]-3-thia-5,20-diazapentacyclo[11.7.0.02,10.04,9.014,19]icosa-1(13),2(10),4(9),5,7,11,14,16,18-nonaene;20-[4-(4-phenylphenyl)quinazolin-2-yl]-3-thia-5,20-diazapentacyclo[11.7.0.02,10.04,9.014,19]icosa-1(13),2(10),4(9),5,7,11,14,16,18-nonaene;20-(4-phenylquinazolin-2-yl)-3-thia-5,20-diazapentacyclo[11.7.0.02,10.04,9.014,19]icosa-1(13),2(10),4(9),5,7,11,14,16,18-nonaene has a molecular weight of 2196.67 g/mol, XLogP of 37.45, 13 rotatable bonds, 0 hydrogen bond donors, and 22 hydrogen bond acceptors.
Where does this data come from?
All data for 20-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-3-thia-5,20-diazapentacyclo[11.7.0.02,10.04,9.014,19]icosa-1(13),2(10),4(9),5,7,11,14,16,18-nonaene;20-[4-phenyl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]-3-thia-5,20-diazapentacyclo[11.7.0.02,10.04,9.014,19]icosa-1(13),2(10),4(9),5,7,11,14,16,18-nonaene;20-[4-(4-phenylphenyl)quinazolin-2-yl]-3-thia-5,20-diazapentacyclo[11.7.0.02,10.04,9.014,19]icosa-1(13),2(10),4(9),5,7,11,14,16,18-nonaene;20-(4-phenylquinazolin-2-yl)-3-thia-5,20-diazapentacyclo[11.7.0.02,10.04,9.014,19]icosa-1(13),2(10),4(9),5,7,11,14,16,18-nonaene is sourced from PubChem (CID 157256477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).