5-[8-[2-[15-(9,9-dimethylacridin-10-yl)-5,5,8,22,22,25,25-heptamethyl-12,18-dioxa-1-boraheptacyclo[15.11.1.02,11.04,9.013,29.019,28.021,26]nonacosa-2,4(9),10,13,15,17(29),19,21(26),27-nonaen-8-yl]ethyl]-5,5,8,22,22,25,25-heptamethyl-12,18-dioxa-1-boraheptacyclo[15.11.1.02,11.04,9.013,29.019,28.021,26]nonacosa-2,4(9),10,13,15,17(29),19,21(26),27-nonaen-15-yl]-10,10-dimethylbenzo[b][1,4]benzazasiline

C97H102B2N2O4Si — CID 174000093

About 5-[8-[2-[15-(9,9-dimethylacridin-10-yl)-5,5,8,22,22,25,25-heptamethyl-12,18-dioxa-1-boraheptacyclo[15.11.1.02,11.04,9.013,29.019,28.021,26]nonacosa-2,4(9),10,13,15,17(29),19,21(26),27-nonaen-8-yl]ethyl]-5,5,8,22,22,25,25-heptamethyl-12,18-dioxa-1-boraheptacyclo[15.11.1.02,11.04,9.013,29.019,28.021,26]nonacosa-2,4(9),10,13,15,17(29),19,21(26),27-nonaen-15-yl]-10,10-dimethylbenzo[b][1,4]benzazasiline

5-[8-[2-[15-(9,9-dimethylacridin-10-yl)-5,5,8,22,22,25,25-heptamethyl-12,18-dioxa-1-boraheptacyclo[15.11.1.02,11.04,9.013,29.019,28.021,26]nonacosa-2,4(9),10,13,15,17(29),19,21(26),27-nonaen-8-yl]ethyl]-5,5,8,22,22,25,25-heptamethyl-12,18-dioxa-1-boraheptacyclo[15.11.1.02,11.04,9.013,29.019,28.021,26]nonacosa-2,4(9),10,13,15,17(29),19,21(26),27-nonaen-15-yl]-10,10-dimethylbenzo[b][1,4]benzazasiline (PubChem CID 174000093) has the molecular formula C97H102B2N2O4Si and a molecular weight of 1409.60 g/mol. Its IUPAC name is 5-[8-[2-[15-(9,9-dimethylacridin-10-yl)-5,5,8,22,22,25,25-heptamethyl-12,18-dioxa-1-boraheptacyclo[15.11.1.02,11.04,9.013,29.019,28.021,26]nonacosa-2,4(9),10,13,15,17(29),19,21(26),27-nonaen-8-yl]ethyl]-5,5,8,22,22,25,25-heptamethyl-12,18-dioxa-1-boraheptacyclo[15.11.1.02,11.04,9.013,29.019,28.021,26]nonacosa-2,4(9),10,13,15,17(29),19,21(26),27-nonaen-15-yl]-10,10-dimethylbenzo[b][1,4]benzazasiline.

Molecular Properties

• Compound Name: 5-[8-[2-[15-(9,9-dimethylacridin-10-yl)-5,5,8,22,22,25,25-heptamethyl-12,18-dioxa-1-boraheptacyclo[15.11.1.02,11.04,9.013,29.019,28.021,26]nonacosa-2,4(9),10,13,15,17(29),19,21(26),27-nonaen-8-yl]ethyl]-5,5,8,22,22,25,25-heptamethyl-12,18-dioxa-1-boraheptacyclo[15.11.1.02,11.04,9.013,29.019,28.021,26]nonacosa-2,4(9),10,13,15,17(29),19,21(26),27-nonaen-15-yl]-10,10-dimethylbenzo[b][1,4]benzazasiline
• PubChem CID: 174000093
• Molecular Formula: C97H102B2N2O4Si
• Molecular Weight: 1409.60 g/mol
• Exact Mass: 1408.78
• IUPAC Name: 5-[8-[2-[15-(9,9-dimethylacridin-10-yl)-5,5,8,22,22,25,25-heptamethyl-12,18-dioxa-1-boraheptacyclo[15.11.1.02,11.04,9.013,29.019,28.021,26]nonacosa-2,4(9),10,13,15,17(29),19,21(26),27-nonaen-8-yl]ethyl]-5,5,8,22,22,25,25-heptamethyl-12,18-dioxa-1-boraheptacyclo[15.11.1.02,11.04,9.013,29.019,28.021,26]nonacosa-2,4(9),10,13,15,17(29),19,21(26),27-nonaen-15-yl]-10,10-dimethylbenzo[b][1,4]benzazasiline
• SMILES: CC1(C)CCC(C)(C)c2cc3c(cc21)Oc1cc(N2c4ccccc4C(C)(C)c4ccccc42)cc2c1B3c1cc3c(cc1O2)C(C)(CCC1(C)CCC(C)(C)c2cc4c(cc21)Oc1cc(N2c5ccccc5[Si](C)(C)c5ccccc52)cc2c1B4c1cc4c(cc1O2)C(C)(C)CCC4(C)C)CCC3(C)C
• InChI: InChI=1S/C97H102B2N2O4Si/c1-89(2)35-37-91(5,6)65-53-77-69(49-61(65)89)98-71-51-63-67(55-79(71)104-82-46-57(45-81(102-77)87(82)98)100-73-29-21-19-27-59(73)95(13,14)60-28-20-22-30-74(60)100)96(15,41-39-93(63,9)10)43-44-97(16)42-40-94(11,12)64-52-72-80(56-68(64)97)105-84-48-58(101-75-31-23-25-33-85(75)106(17,18)86-34-26-24-32-76(86)101)47-83-88(84)99(72)70-50-62-66(54-78(70)103-83)92(7,8)38-36-90(62,3)4/h19-34,45-56H,35-44H2,1-18H3
• InChIKey: YVHFQAGMCFHIRL-UHFFFAOYSA-N
• XLogP: 20.69
• TPSA: 43.40 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 106
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1409.60
LogP ≤ 5	20.69
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-[8-[2-[15-(9,9-dimethylacridin-10-yl)-5,5,8,22,22,25,25-heptamethyl-12,18-dioxa-1-boraheptacyclo[15.11.1.02,11.04,9.013,29.019,28.021,26]nonacosa-2,4(9),10,13,15,17(29),19,21(26),27-nonaen-8-yl]ethyl]-5,5,8,22,22,25,25-heptamethyl-12,18-dioxa-1-boraheptacyclo[15.11.1.02,11.04,9.013,29.019,28.021,26]nonacosa-2,4(9),10,13,15,17(29),19,21(26),27-nonaen-15-yl]-10,10-dimethylbenzo[b][1,4]benzazasiline?

The IUPAC name of 5-[8-[2-[15-(9,9-dimethylacridin-10-yl)-5,5,8,22,22,25,25-heptamethyl-12,18-dioxa-1-boraheptacyclo[15.11.1.02,11.04,9.013,29.019,28.021,26]nonacosa-2,4(9),10,13,15,17(29),19,21(26),27-nonaen-8-yl]ethyl]-5,5,8,22,22,25,25-heptamethyl-12,18-dioxa-1-boraheptacyclo[15.11.1.02,11.04,9.013,29.019,28.021,26]nonacosa-2,4(9),10,13,15,17(29),19,21(26),27-nonaen-15-yl]-10,10-dimethylbenzo[b][1,4]benzazasiline (CID 174000093) is 5-[8-[2-[15-(9,9-dimethylacridin-10-yl)-5,5,8,22,22,25,25-heptamethyl-12,18-dioxa-1-boraheptacyclo[15.11.1.02,11.04,9.013,29.019,28.021,26]nonacosa-2,4(9),10,13,15,17(29),19,21(26),27-nonaen-8-yl]ethyl]-5,5,8,22,22,25,25-heptamethyl-12,18-dioxa-1-boraheptacyclo[15.11.1.02,11.04,9.013,29.019,28.021,26]nonacosa-2,4(9),10,13,15,17(29),19,21(26),27-nonaen-15-yl]-10,10-dimethylbenzo[b][1,4]benzazasiline.

What is the SMILES notation for 5-[8-[2-[15-(9,9-dimethylacridin-10-yl)-5,5,8,22,22,25,25-heptamethyl-12,18-dioxa-1-boraheptacyclo[15.11.1.02,11.04,9.013,29.019,28.021,26]nonacosa-2,4(9),10,13,15,17(29),19,21(26),27-nonaen-8-yl]ethyl]-5,5,8,22,22,25,25-heptamethyl-12,18-dioxa-1-boraheptacyclo[15.11.1.02,11.04,9.013,29.019,28.021,26]nonacosa-2,4(9),10,13,15,17(29),19,21(26),27-nonaen-15-yl]-10,10-dimethylbenzo[b][1,4]benzazasiline?

The canonical SMILES for 5-[8-[2-[15-(9,9-dimethylacridin-10-yl)-5,5,8,22,22,25,25-heptamethyl-12,18-dioxa-1-boraheptacyclo[15.11.1.02,11.04,9.013,29.019,28.021,26]nonacosa-2,4(9),10,13,15,17(29),19,21(26),27-nonaen-8-yl]ethyl]-5,5,8,22,22,25,25-heptamethyl-12,18-dioxa-1-boraheptacyclo[15.11.1.02,11.04,9.013,29.019,28.021,26]nonacosa-2,4(9),10,13,15,17(29),19,21(26),27-nonaen-15-yl]-10,10-dimethylbenzo[b][1,4]benzazasiline is CC1(C)CCC(C)(C)c2cc3c(cc21)Oc1cc(N2c4ccccc4C(C)(C)c4ccccc42)cc2c1B3c1cc3c(cc1O2)C(C)(CCC1(C)CCC(C)(C)c2cc4c(cc21)Oc1cc(N2c5ccccc5[Si](C)(C)c5ccccc52)cc2c1B4c1cc4c(cc1O2)C(C)(C)CCC4(C)C)CCC3(C)C.

What is the InChIKey of 5-[8-[2-[15-(9,9-dimethylacridin-10-yl)-5,5,8,22,22,25,25-heptamethyl-12,18-dioxa-1-boraheptacyclo[15.11.1.02,11.04,9.013,29.019,28.021,26]nonacosa-2,4(9),10,13,15,17(29),19,21(26),27-nonaen-8-yl]ethyl]-5,5,8,22,22,25,25-heptamethyl-12,18-dioxa-1-boraheptacyclo[15.11.1.02,11.04,9.013,29.019,28.021,26]nonacosa-2,4(9),10,13,15,17(29),19,21(26),27-nonaen-15-yl]-10,10-dimethylbenzo[b][1,4]benzazasiline?

The InChIKey is YVHFQAGMCFHIRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C97H102B2N2O4Si/c1-89(2)35-37-91(5,6)65-53-77-69(49-61(65)89)98-71-51-63-67(55-79(71)104-82-46-57(45-81(102-77)87(82)98)100-73-29-21-19-27-59(73)95(13,14)60-28-20-22-30-74(60)100)96(15,41-39-93(63,9)10)43-44-97(16)42-40-94(11,12)64-52-72-80(56-68(64)97)105-84-48-58(101-75-31-23-25-33-85(75)106(17,18)86-34-26-24-32-76(86)101)47-83-88(84)99(72)70-50-62-66(54-78(70)103-83)92(7,8)38-36-90(62,3)4/h19-34,45-56H,35-44H2,1-18H3.

What are the key properties of 5-[8-[2-[15-(9,9-dimethylacridin-10-yl)-5,5,8,22,22,25,25-heptamethyl-12,18-dioxa-1-boraheptacyclo[15.11.1.02,11.04,9.013,29.019,28.021,26]nonacosa-2,4(9),10,13,15,17(29),19,21(26),27-nonaen-8-yl]ethyl]-5,5,8,22,22,25,25-heptamethyl-12,18-dioxa-1-boraheptacyclo[15.11.1.02,11.04,9.013,29.019,28.021,26]nonacosa-2,4(9),10,13,15,17(29),19,21(26),27-nonaen-15-yl]-10,10-dimethylbenzo[b][1,4]benzazasiline?

5-[8-[2-[15-(9,9-dimethylacridin-10-yl)-5,5,8,22,22,25,25-heptamethyl-12,18-dioxa-1-boraheptacyclo[15.11.1.02,11.04,9.013,29.019,28.021,26]nonacosa-2,4(9),10,13,15,17(29),19,21(26),27-nonaen-8-yl]ethyl]-5,5,8,22,22,25,25-heptamethyl-12,18-dioxa-1-boraheptacyclo[15.11.1.02,11.04,9.013,29.019,28.021,26]nonacosa-2,4(9),10,13,15,17(29),19,21(26),27-nonaen-15-yl]-10,10-dimethylbenzo[b][1,4]benzazasiline has a molecular weight of 1409.60 g/mol, XLogP of 20.69, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[8-[2-[15-(9,9-dimethylacridin-10-yl)-5,5,8,22,22,25,25-heptamethyl-12,18-dioxa-1-boraheptacyclo[15.11.1.02,11.04,9.013,29.019,28.021,26]nonacosa-2,4(9),10,13,15,17(29),19,21(26),27-nonaen-8-yl]ethyl]-5,5,8,22,22,25,25-heptamethyl-12,18-dioxa-1-boraheptacyclo[15.11.1.02,11.04,9.013,29.019,28.021,26]nonacosa-2,4(9),10,13,15,17(29),19,21(26),27-nonaen-15-yl]-10,10-dimethylbenzo[b][1,4]benzazasiline is sourced from PubChem (CID 174000093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).