22-(9,9-dimethylfluoren-2-yl)-5,18-diphenyl-9-thia-18-azahexacyclo[15.7.0.02,10.03,8.011,16.019,24]tetracosa-1(17),2(10),3(8),4,6,11,13,15,19(24),20,22-undecaene;5,18-diphenyl-22-pyrimidin-2-yl-9-thia-18-azahexacyclo[15.7.0.02,10.03,8.011,16.019,24]tetracosa-1(17),2(10),3(8),4,6,11,13,15,19(24),20,22-undecaene

C87H56N4S2 — CID 157208770

About 22-(9,9-dimethylfluoren-2-yl)-5,18-diphenyl-9-thia-18-azahexacyclo[15.7.0.02,10.03,8.011,16.019,24]tetracosa-1(17),2(10),3(8),4,6,11,13,15,19(24),20,22-undecaene;5,18-diphenyl-22-pyrimidin-2-yl-9-thia-18-azahexacyclo[15.7.0.02,10.03,8.011,16.019,24]tetracosa-1(17),2(10),3(8),4,6,11,13,15,19(24),20,22-undecaene

22-(9,9-dimethylfluoren-2-yl)-5,18-diphenyl-9-thia-18-azahexacyclo[15.7.0.02,10.03,8.011,16.019,24]tetracosa-1(17),2(10),3(8),4,6,11,13,15,19(24),20,22-undecaene;5,18-diphenyl-22-pyrimidin-2-yl-9-thia-18-azahexacyclo[15.7.0.02,10.03,8.011,16.019,24]tetracosa-1(17),2(10),3(8),4,6,11,13,15,19(24),20,22-undecaene (PubChem CID 157208770) has the molecular formula C87H56N4S2 and a molecular weight of 1221.57 g/mol. Its IUPAC name is 22-(9,9-dimethylfluoren-2-yl)-5,18-diphenyl-9-thia-18-azahexacyclo[15.7.0.02,10.03,8.011,16.019,24]tetracosa-1(17),2(10),3(8),4,6,11,13,15,19(24),20,22-undecaene;5,18-diphenyl-22-pyrimidin-2-yl-9-thia-18-azahexacyclo[15.7.0.02,10.03,8.011,16.019,24]tetracosa-1(17),2(10),3(8),4,6,11,13,15,19(24),20,22-undecaene.

Molecular Properties

• Compound Name: 22-(9,9-dimethylfluoren-2-yl)-5,18-diphenyl-9-thia-18-azahexacyclo[15.7.0.02,10.03,8.011,16.019,24]tetracosa-1(17),2(10),3(8),4,6,11,13,15,19(24),20,22-undecaene;5,18-diphenyl-22-pyrimidin-2-yl-9-thia-18-azahexacyclo[15.7.0.02,10.03,8.011,16.019,24]tetracosa-1(17),2(10),3(8),4,6,11,13,15,19(24),20,22-undecaene
• PubChem CID: 157208770
• Molecular Formula: C87H56N4S2
• Molecular Weight: 1221.57 g/mol
• Exact Mass: 1220.39
• IUPAC Name: 22-(9,9-dimethylfluoren-2-yl)-5,18-diphenyl-9-thia-18-azahexacyclo[15.7.0.02,10.03,8.011,16.019,24]tetracosa-1(17),2(10),3(8),4,6,11,13,15,19(24),20,22-undecaene;5,18-diphenyl-22-pyrimidin-2-yl-9-thia-18-azahexacyclo[15.7.0.02,10.03,8.011,16.019,24]tetracosa-1(17),2(10),3(8),4,6,11,13,15,19(24),20,22-undecaene
• SMILES: CC1(C)c2ccccc2-c2ccc(-c3ccc4c(c3)c3c5c6cc(-c7ccccc7)ccc6sc5c5ccccc5c3n4-c3ccccc3)cc21.c1ccc(-c2ccc3sc4c5ccccc5c5c(c6cc(-c7ncccn7)ccc6n5-c5ccccc5)c4c3c2)cc1
• InChI: InChI=1S/C49H33NS.C38H23N3S/c1-49(2)41-20-12-11-17-35(41)36-24-21-33(29-42(36)49)32-22-25-43-39(27-32)45-46-40-28-31(30-13-5-3-6-14-30)23-26-44(40)51-48(46)38-19-10-9-18-37(38)47(45)50(43)34-15-7-4-8-16-34;1-3-10-24(11-4-1)25-17-19-33-31(22-25)35-34-30-23-26(38-39-20-9-21-40-38)16-18-32(30)41(27-12-5-2-6-13-27)36(34)28-14-7-8-15-29(28)37(35)42-33/h3-29H,1-2H3;1-23H
• InChIKey: ARQPCTMFLIGORK-UHFFFAOYSA-N
• XLogP: 24.37
• TPSA: 35.64 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 93
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1221.57
LogP ≤ 5	24.37
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 22-(9,9-dimethylfluoren-2-yl)-5,18-diphenyl-9-thia-18-azahexacyclo[15.7.0.02,10.03,8.011,16.019,24]tetracosa-1(17),2(10),3(8),4,6,11,13,15,19(24),20,22-undecaene;5,18-diphenyl-22-pyrimidin-2-yl-9-thia-18-azahexacyclo[15.7.0.02,10.03,8.011,16.019,24]tetracosa-1(17),2(10),3(8),4,6,11,13,15,19(24),20,22-undecaene?

The IUPAC name of 22-(9,9-dimethylfluoren-2-yl)-5,18-diphenyl-9-thia-18-azahexacyclo[15.7.0.02,10.03,8.011,16.019,24]tetracosa-1(17),2(10),3(8),4,6,11,13,15,19(24),20,22-undecaene;5,18-diphenyl-22-pyrimidin-2-yl-9-thia-18-azahexacyclo[15.7.0.02,10.03,8.011,16.019,24]tetracosa-1(17),2(10),3(8),4,6,11,13,15,19(24),20,22-undecaene (CID 157208770) is 22-(9,9-dimethylfluoren-2-yl)-5,18-diphenyl-9-thia-18-azahexacyclo[15.7.0.02,10.03,8.011,16.019,24]tetracosa-1(17),2(10),3(8),4,6,11,13,15,19(24),20,22-undecaene;5,18-diphenyl-22-pyrimidin-2-yl-9-thia-18-azahexacyclo[15.7.0.02,10.03,8.011,16.019,24]tetracosa-1(17),2(10),3(8),4,6,11,13,15,19(24),20,22-undecaene.

What is the SMILES notation for 22-(9,9-dimethylfluoren-2-yl)-5,18-diphenyl-9-thia-18-azahexacyclo[15.7.0.02,10.03,8.011,16.019,24]tetracosa-1(17),2(10),3(8),4,6,11,13,15,19(24),20,22-undecaene;5,18-diphenyl-22-pyrimidin-2-yl-9-thia-18-azahexacyclo[15.7.0.02,10.03,8.011,16.019,24]tetracosa-1(17),2(10),3(8),4,6,11,13,15,19(24),20,22-undecaene?

The canonical SMILES for 22-(9,9-dimethylfluoren-2-yl)-5,18-diphenyl-9-thia-18-azahexacyclo[15.7.0.02,10.03,8.011,16.019,24]tetracosa-1(17),2(10),3(8),4,6,11,13,15,19(24),20,22-undecaene;5,18-diphenyl-22-pyrimidin-2-yl-9-thia-18-azahexacyclo[15.7.0.02,10.03,8.011,16.019,24]tetracosa-1(17),2(10),3(8),4,6,11,13,15,19(24),20,22-undecaene is CC1(C)c2ccccc2-c2ccc(-c3ccc4c(c3)c3c5c6cc(-c7ccccc7)ccc6sc5c5ccccc5c3n4-c3ccccc3)cc21.c1ccc(-c2ccc3sc4c5ccccc5c5c(c6cc(-c7ncccn7)ccc6n5-c5ccccc5)c4c3c2)cc1.

What is the InChIKey of 22-(9,9-dimethylfluoren-2-yl)-5,18-diphenyl-9-thia-18-azahexacyclo[15.7.0.02,10.03,8.011,16.019,24]tetracosa-1(17),2(10),3(8),4,6,11,13,15,19(24),20,22-undecaene;5,18-diphenyl-22-pyrimidin-2-yl-9-thia-18-azahexacyclo[15.7.0.02,10.03,8.011,16.019,24]tetracosa-1(17),2(10),3(8),4,6,11,13,15,19(24),20,22-undecaene?

The InChIKey is ARQPCTMFLIGORK-UHFFFAOYSA-N. The full InChI is InChI=1S/C49H33NS.C38H23N3S/c1-49(2)41-20-12-11-17-35(41)36-24-21-33(29-42(36)49)32-22-25-43-39(27-32)45-46-40-28-31(30-13-5-3-6-14-30)23-26-44(40)51-48(46)38-19-10-9-18-37(38)47(45)50(43)34-15-7-4-8-16-34;1-3-10-24(11-4-1)25-17-19-33-31(22-25)35-34-30-23-26(38-39-20-9-21-40-38)16-18-32(30)41(27-12-5-2-6-13-27)36(34)28-14-7-8-15-29(28)37(35)42-33/h3-29H,1-2H3;1-23H.

What are the key properties of 22-(9,9-dimethylfluoren-2-yl)-5,18-diphenyl-9-thia-18-azahexacyclo[15.7.0.02,10.03,8.011,16.019,24]tetracosa-1(17),2(10),3(8),4,6,11,13,15,19(24),20,22-undecaene;5,18-diphenyl-22-pyrimidin-2-yl-9-thia-18-azahexacyclo[15.7.0.02,10.03,8.011,16.019,24]tetracosa-1(17),2(10),3(8),4,6,11,13,15,19(24),20,22-undecaene?

22-(9,9-dimethylfluoren-2-yl)-5,18-diphenyl-9-thia-18-azahexacyclo[15.7.0.02,10.03,8.011,16.019,24]tetracosa-1(17),2(10),3(8),4,6,11,13,15,19(24),20,22-undecaene;5,18-diphenyl-22-pyrimidin-2-yl-9-thia-18-azahexacyclo[15.7.0.02,10.03,8.011,16.019,24]tetracosa-1(17),2(10),3(8),4,6,11,13,15,19(24),20,22-undecaene has a molecular weight of 1221.57 g/mol, XLogP of 24.37, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 22-(9,9-dimethylfluoren-2-yl)-5,18-diphenyl-9-thia-18-azahexacyclo[15.7.0.02,10.03,8.011,16.019,24]tetracosa-1(17),2(10),3(8),4,6,11,13,15,19(24),20,22-undecaene;5,18-diphenyl-22-pyrimidin-2-yl-9-thia-18-azahexacyclo[15.7.0.02,10.03,8.011,16.019,24]tetracosa-1(17),2(10),3(8),4,6,11,13,15,19(24),20,22-undecaene is sourced from PubChem (CID 157208770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).