29-[7-(9,9-dimethylacridin-10-yl)triphenylen-2-yl]-22,22-dimethyl-33-thia-29-azaoctacyclo[16.15.0.03,16.04,9.010,15.019,32.021,30.023,28]tritriaconta-1(18),2,4,6,8,10,12,14,16,19,21(30),23,25,27,31-pentadecaene;10,10-dimethyl-14-[6-phenothiazin-10-yl-5,10-di(propan-2-yl)pyren-1-yl]-21-thia-14-azapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15,17,19-nonaene

C121H90N4S3 — CID 159574008

About 29-[7-(9,9-dimethylacridin-10-yl)triphenylen-2-yl]-22,22-dimethyl-33-thia-29-azaoctacyclo[16.15.0.03,16.04,9.010,15.019,32.021,30.023,28]tritriaconta-1(18),2,4,6,8,10,12,14,16,19,21(30),23,25,27,31-pentadecaene;10,10-dimethyl-14-[6-phenothiazin-10-yl-5,10-di(propan-2-yl)pyren-1-yl]-21-thia-14-azapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15,17,19-nonaene

29-[7-(9,9-dimethylacridin-10-yl)triphenylen-2-yl]-22,22-dimethyl-33-thia-29-azaoctacyclo[16.15.0.03,16.04,9.010,15.019,32.021,30.023,28]tritriaconta-1(18),2,4,6,8,10,12,14,16,19,21(30),23,25,27,31-pentadecaene;10,10-dimethyl-14-[6-phenothiazin-10-yl-5,10-di(propan-2-yl)pyren-1-yl]-21-thia-14-azapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15,17,19-nonaene (PubChem CID 159574008) has the molecular formula C121H90N4S3 and a molecular weight of 1696.28 g/mol. Its IUPAC name is 29-[7-(9,9-dimethylacridin-10-yl)triphenylen-2-yl]-22,22-dimethyl-33-thia-29-azaoctacyclo[16.15.0.03,16.04,9.010,15.019,32.021,30.023,28]tritriaconta-1(18),2,4,6,8,10,12,14,16,19,21(30),23,25,27,31-pentadecaene;10,10-dimethyl-14-[6-phenothiazin-10-yl-5,10-di(propan-2-yl)pyren-1-yl]-21-thia-14-azapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15,17,19-nonaene.

Molecular Properties

• Compound Name: 29-[7-(9,9-dimethylacridin-10-yl)triphenylen-2-yl]-22,22-dimethyl-33-thia-29-azaoctacyclo[16.15.0.03,16.04,9.010,15.019,32.021,30.023,28]tritriaconta-1(18),2,4,6,8,10,12,14,16,19,21(30),23,25,27,31-pentadecaene;10,10-dimethyl-14-[6-phenothiazin-10-yl-5,10-di(propan-2-yl)pyren-1-yl]-21-thia-14-azapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15,17,19-nonaene
• PubChem CID: 159574008
• Molecular Formula: C121H90N4S3
• Molecular Weight: 1696.28 g/mol
• Exact Mass: 1694.63
• IUPAC Name: 29-[7-(9,9-dimethylacridin-10-yl)triphenylen-2-yl]-22,22-dimethyl-33-thia-29-azaoctacyclo[16.15.0.03,16.04,9.010,15.019,32.021,30.023,28]tritriaconta-1(18),2,4,6,8,10,12,14,16,19,21(30),23,25,27,31-pentadecaene;10,10-dimethyl-14-[6-phenothiazin-10-yl-5,10-di(propan-2-yl)pyren-1-yl]-21-thia-14-azapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15,17,19-nonaene
• SMILES: CC(C)c1cc2ccc(N3c4ccccc4Sc4cc5c(cc43)C(C)(C)c3ccccc3-5)c3c(C(C)C)cc4ccc(N5c6ccccc6Sc6ccccc65)c1c4c23.CC1(C)c2ccccc2N(c2ccc3c4ccc(N5c6ccccc6C(C)(C)c6cc7c(cc65)sc5cc6c8ccccc8c8ccccc8c6cc57)cc4c4ccccc4c3c2)c2ccccc21
• InChI: InChI=1S/C66H46N2S.C55H44N2S2/c1-65(2)55-23-11-14-26-59(55)67(60-27-15-12-24-56(60)65)39-29-31-47-48-32-30-40(34-50(48)46-22-10-9-21-45(46)49(47)33-39)68-61-28-16-13-25-57(61)66(3,4)58-36-54-53-35-51-43-19-7-5-17-41(43)42-18-6-8-20-44(42)52(51)37-63(53)69-64(54)38-62(58)68;1-31(2)36-27-34-24-26-45(57-43-19-11-14-22-49(43)59-50-29-38-35-15-7-8-16-39(35)55(5,6)40(38)30-46(50)57)54-37(32(3)4)28-33-23-25-44(53(36)51(33)52(34)54)56-41-17-9-12-20-47(41)58-48-21-13-10-18-42(48)56/h5-38H,1-4H3;7-32H,1-6H3
• InChIKey: MIECHYNQJDMDHN-UHFFFAOYSA-N
• XLogP: 36.20
• TPSA: 12.96 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 128
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1696.28
LogP ≤ 5	36.20
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 29-[7-(9,9-dimethylacridin-10-yl)triphenylen-2-yl]-22,22-dimethyl-33-thia-29-azaoctacyclo[16.15.0.03,16.04,9.010,15.019,32.021,30.023,28]tritriaconta-1(18),2,4,6,8,10,12,14,16,19,21(30),23,25,27,31-pentadecaene;10,10-dimethyl-14-[6-phenothiazin-10-yl-5,10-di(propan-2-yl)pyren-1-yl]-21-thia-14-azapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15,17,19-nonaene?

The IUPAC name of 29-[7-(9,9-dimethylacridin-10-yl)triphenylen-2-yl]-22,22-dimethyl-33-thia-29-azaoctacyclo[16.15.0.03,16.04,9.010,15.019,32.021,30.023,28]tritriaconta-1(18),2,4,6,8,10,12,14,16,19,21(30),23,25,27,31-pentadecaene;10,10-dimethyl-14-[6-phenothiazin-10-yl-5,10-di(propan-2-yl)pyren-1-yl]-21-thia-14-azapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15,17,19-nonaene (CID 159574008) is 29-[7-(9,9-dimethylacridin-10-yl)triphenylen-2-yl]-22,22-dimethyl-33-thia-29-azaoctacyclo[16.15.0.03,16.04,9.010,15.019,32.021,30.023,28]tritriaconta-1(18),2,4,6,8,10,12,14,16,19,21(30),23,25,27,31-pentadecaene;10,10-dimethyl-14-[6-phenothiazin-10-yl-5,10-di(propan-2-yl)pyren-1-yl]-21-thia-14-azapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15,17,19-nonaene.

What is the SMILES notation for 29-[7-(9,9-dimethylacridin-10-yl)triphenylen-2-yl]-22,22-dimethyl-33-thia-29-azaoctacyclo[16.15.0.03,16.04,9.010,15.019,32.021,30.023,28]tritriaconta-1(18),2,4,6,8,10,12,14,16,19,21(30),23,25,27,31-pentadecaene;10,10-dimethyl-14-[6-phenothiazin-10-yl-5,10-di(propan-2-yl)pyren-1-yl]-21-thia-14-azapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15,17,19-nonaene?

The canonical SMILES for 29-[7-(9,9-dimethylacridin-10-yl)triphenylen-2-yl]-22,22-dimethyl-33-thia-29-azaoctacyclo[16.15.0.03,16.04,9.010,15.019,32.021,30.023,28]tritriaconta-1(18),2,4,6,8,10,12,14,16,19,21(30),23,25,27,31-pentadecaene;10,10-dimethyl-14-[6-phenothiazin-10-yl-5,10-di(propan-2-yl)pyren-1-yl]-21-thia-14-azapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15,17,19-nonaene is CC(C)c1cc2ccc(N3c4ccccc4Sc4cc5c(cc43)C(C)(C)c3ccccc3-5)c3c(C(C)C)cc4ccc(N5c6ccccc6Sc6ccccc65)c1c4c23.CC1(C)c2ccccc2N(c2ccc3c4ccc(N5c6ccccc6C(C)(C)c6cc7c(cc65)sc5cc6c8ccccc8c8ccccc8c6cc57)cc4c4ccccc4c3c2)c2ccccc21.

What is the InChIKey of 29-[7-(9,9-dimethylacridin-10-yl)triphenylen-2-yl]-22,22-dimethyl-33-thia-29-azaoctacyclo[16.15.0.03,16.04,9.010,15.019,32.021,30.023,28]tritriaconta-1(18),2,4,6,8,10,12,14,16,19,21(30),23,25,27,31-pentadecaene;10,10-dimethyl-14-[6-phenothiazin-10-yl-5,10-di(propan-2-yl)pyren-1-yl]-21-thia-14-azapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15,17,19-nonaene?

The InChIKey is MIECHYNQJDMDHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C66H46N2S.C55H44N2S2/c1-65(2)55-23-11-14-26-59(55)67(60-27-15-12-24-56(60)65)39-29-31-47-48-32-30-40(34-50(48)46-22-10-9-21-45(46)49(47)33-39)68-61-28-16-13-25-57(61)66(3,4)58-36-54-53-35-51-43-19-7-5-17-41(43)42-18-6-8-20-44(42)52(51)37-63(53)69-64(54)38-62(58)68;1-31(2)36-27-34-24-26-45(57-43-19-11-14-22-49(43)59-50-29-38-35-15-7-8-16-39(35)55(5,6)40(38)30-46(50)57)54-37(32(3)4)28-33-23-25-44(53(36)51(33)52(34)54)56-41-17-9-12-20-47(41)58-48-21-13-10-18-42(48)56/h5-38H,1-4H3;7-32H,1-6H3.

What are the key properties of 29-[7-(9,9-dimethylacridin-10-yl)triphenylen-2-yl]-22,22-dimethyl-33-thia-29-azaoctacyclo[16.15.0.03,16.04,9.010,15.019,32.021,30.023,28]tritriaconta-1(18),2,4,6,8,10,12,14,16,19,21(30),23,25,27,31-pentadecaene;10,10-dimethyl-14-[6-phenothiazin-10-yl-5,10-di(propan-2-yl)pyren-1-yl]-21-thia-14-azapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15,17,19-nonaene?

29-[7-(9,9-dimethylacridin-10-yl)triphenylen-2-yl]-22,22-dimethyl-33-thia-29-azaoctacyclo[16.15.0.03,16.04,9.010,15.019,32.021,30.023,28]tritriaconta-1(18),2,4,6,8,10,12,14,16,19,21(30),23,25,27,31-pentadecaene;10,10-dimethyl-14-[6-phenothiazin-10-yl-5,10-di(propan-2-yl)pyren-1-yl]-21-thia-14-azapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15,17,19-nonaene has a molecular weight of 1696.28 g/mol, XLogP of 36.20, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 29-[7-(9,9-dimethylacridin-10-yl)triphenylen-2-yl]-22,22-dimethyl-33-thia-29-azaoctacyclo[16.15.0.03,16.04,9.010,15.019,32.021,30.023,28]tritriaconta-1(18),2,4,6,8,10,12,14,16,19,21(30),23,25,27,31-pentadecaene;10,10-dimethyl-14-[6-phenothiazin-10-yl-5,10-di(propan-2-yl)pyren-1-yl]-21-thia-14-azapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15,17,19-nonaene is sourced from PubChem (CID 159574008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).