9,9,28,28,35,35-hexamethyl-24-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-2,24-diaza-9-sila-1-boradecacyclo[21.15.1.12,10.03,8.015,39.016,21.025,38.027,36.029,34.014,40]tetraconta-3,5,7,10,12,14(40),15(39),16,18,20,22,25,27(36),29,31,33,37-heptadecaene

C57H57BN2Si — CID 174132809

About 9,9,28,28,35,35-hexamethyl-24-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-2,24-diaza-9-sila-1-boradecacyclo[21.15.1.12,10.03,8.015,39.016,21.025,38.027,36.029,34.014,40]tetraconta-3,5,7,10,12,14(40),15(39),16,18,20,22,25,27(36),29,31,33,37-heptadecaene

9,9,28,28,35,35-hexamethyl-24-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-2,24-diaza-9-sila-1-boradecacyclo[21.15.1.12,10.03,8.015,39.016,21.025,38.027,36.029,34.014,40]tetraconta-3,5,7,10,12,14(40),15(39),16,18,20,22,25,27(36),29,31,33,37-heptadecaene (PubChem CID 174132809) has the molecular formula C57H57BN2Si and a molecular weight of 809.00 g/mol. Its IUPAC name is 9,9,28,28,35,35-hexamethyl-24-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-2,24-diaza-9-sila-1-boradecacyclo[21.15.1.12,10.03,8.015,39.016,21.025,38.027,36.029,34.014,40]tetraconta-3,5,7,10,12,14(40),15(39),16,18,20,22,25,27(36),29,31,33,37-heptadecaene.

Molecular Properties

• Compound Name: 9,9,28,28,35,35-hexamethyl-24-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-2,24-diaza-9-sila-1-boradecacyclo[21.15.1.12,10.03,8.015,39.016,21.025,38.027,36.029,34.014,40]tetraconta-3,5,7,10,12,14(40),15(39),16,18,20,22,25,27(36),29,31,33,37-heptadecaene
• PubChem CID: 174132809
• Molecular Formula: C57H57BN2Si
• Molecular Weight: 809.00 g/mol
• Exact Mass: 808.44
• IUPAC Name: 9,9,28,28,35,35-hexamethyl-24-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-2,24-diaza-9-sila-1-boradecacyclo[21.15.1.12,10.03,8.015,39.016,21.025,38.027,36.029,34.014,40]tetraconta-3,5,7,10,12,14(40),15(39),16,18,20,22,25,27(36),29,31,33,37-heptadecaene
• SMILES: Cc1cc2c(cc1N1c3cc4c(cc3B3c5c1cc1ccccc1c5-c1cccc5c1N3c1ccccc1[Si]5(C)C)C(C)(C)c1ccccc1C4(C)C)C(C)(C)CCC2(C)C
• InChI: InChI=1S/C57H57BN2Si/c1-34-29-40-41(55(4,5)28-27-54(40,2)3)32-46(34)59-47-33-43-42(56(6,7)38-22-14-15-23-39(38)57(43,8)9)31-44(47)58-52-48(59)30-35-19-12-13-20-36(35)51(52)37-21-18-26-50-53(37)60(58)45-24-16-17-25-49(45)61(50,10)11/h12-26,29-33H,27-28H2,1-11H3
• InChIKey: AWCJAENYEFMKQU-UHFFFAOYSA-N
• XLogP: 12.31
• TPSA: 6.48 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 1
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	809.00
LogP ≤ 5	12.31
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 9,9,28,28,35,35-hexamethyl-24-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-2,24-diaza-9-sila-1-boradecacyclo[21.15.1.12,10.03,8.015,39.016,21.025,38.027,36.029,34.014,40]tetraconta-3,5,7,10,12,14(40),15(39),16,18,20,22,25,27(36),29,31,33,37-heptadecaene?

The IUPAC name of 9,9,28,28,35,35-hexamethyl-24-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-2,24-diaza-9-sila-1-boradecacyclo[21.15.1.12,10.03,8.015,39.016,21.025,38.027,36.029,34.014,40]tetraconta-3,5,7,10,12,14(40),15(39),16,18,20,22,25,27(36),29,31,33,37-heptadecaene (CID 174132809) is 9,9,28,28,35,35-hexamethyl-24-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-2,24-diaza-9-sila-1-boradecacyclo[21.15.1.12,10.03,8.015,39.016,21.025,38.027,36.029,34.014,40]tetraconta-3,5,7,10,12,14(40),15(39),16,18,20,22,25,27(36),29,31,33,37-heptadecaene.

What is the SMILES notation for 9,9,28,28,35,35-hexamethyl-24-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-2,24-diaza-9-sila-1-boradecacyclo[21.15.1.12,10.03,8.015,39.016,21.025,38.027,36.029,34.014,40]tetraconta-3,5,7,10,12,14(40),15(39),16,18,20,22,25,27(36),29,31,33,37-heptadecaene?

The canonical SMILES for 9,9,28,28,35,35-hexamethyl-24-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-2,24-diaza-9-sila-1-boradecacyclo[21.15.1.12,10.03,8.015,39.016,21.025,38.027,36.029,34.014,40]tetraconta-3,5,7,10,12,14(40),15(39),16,18,20,22,25,27(36),29,31,33,37-heptadecaene is Cc1cc2c(cc1N1c3cc4c(cc3B3c5c1cc1ccccc1c5-c1cccc5c1N3c1ccccc1[Si]5(C)C)C(C)(C)c1ccccc1C4(C)C)C(C)(C)CCC2(C)C.

What is the InChIKey of 9,9,28,28,35,35-hexamethyl-24-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-2,24-diaza-9-sila-1-boradecacyclo[21.15.1.12,10.03,8.015,39.016,21.025,38.027,36.029,34.014,40]tetraconta-3,5,7,10,12,14(40),15(39),16,18,20,22,25,27(36),29,31,33,37-heptadecaene?

The InChIKey is AWCJAENYEFMKQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C57H57BN2Si/c1-34-29-40-41(55(4,5)28-27-54(40,2)3)32-46(34)59-47-33-43-42(56(6,7)38-22-14-15-23-39(38)57(43,8)9)31-44(47)58-52-48(59)30-35-19-12-13-20-36(35)51(52)37-21-18-26-50-53(37)60(58)45-24-16-17-25-49(45)61(50,10)11/h12-26,29-33H,27-28H2,1-11H3.

What are the key properties of 9,9,28,28,35,35-hexamethyl-24-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-2,24-diaza-9-sila-1-boradecacyclo[21.15.1.12,10.03,8.015,39.016,21.025,38.027,36.029,34.014,40]tetraconta-3,5,7,10,12,14(40),15(39),16,18,20,22,25,27(36),29,31,33,37-heptadecaene?

9,9,28,28,35,35-hexamethyl-24-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-2,24-diaza-9-sila-1-boradecacyclo[21.15.1.12,10.03,8.015,39.016,21.025,38.027,36.029,34.014,40]tetraconta-3,5,7,10,12,14(40),15(39),16,18,20,22,25,27(36),29,31,33,37-heptadecaene has a molecular weight of 809.00 g/mol, XLogP of 12.31, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 9,9,28,28,35,35-hexamethyl-24-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-2,24-diaza-9-sila-1-boradecacyclo[21.15.1.12,10.03,8.015,39.016,21.025,38.027,36.029,34.014,40]tetraconta-3,5,7,10,12,14(40),15(39),16,18,20,22,25,27(36),29,31,33,37-heptadecaene is sourced from PubChem (CID 174132809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).