9,9-dimethyl-24-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-28,35-dioxa-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

C51H45BN2O2Si — CID 174132803

About 9,9-dimethyl-24-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-28,35-dioxa-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-dimethyl-24-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-28,35-dioxa-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 174132803) has the molecular formula C51H45BN2O2Si and a molecular weight of 756.83 g/mol. Its IUPAC name is 9,9-dimethyl-24-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-28,35-dioxa-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-dimethyl-24-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-28,35-dioxa-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: 174132803
• Molecular Formula: C51H45BN2O2Si
• Molecular Weight: 756.83 g/mol
• Exact Mass: 756.33
• IUPAC Name: 9,9-dimethyl-24-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-28,35-dioxa-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)Oc1ccccc1O4)C(C)(C)CCC2(C)C
• InChI: InChI=1S/C51H45BN2O2Si/c1-30-25-34-35(51(4,5)24-23-50(34,2)3)27-38(30)53-39-29-44-43(55-41-19-11-12-20-42(41)56-44)28-36(39)52-48-40(53)26-31-15-8-9-16-32(31)47(48)33-17-14-22-46-49(33)54(52)37-18-10-13-21-45(37)57(46,6)7/h8-22,25-29H,23-24H2,1-7H3
• InChIKey: DOVKHGLTXKYVRS-UHFFFAOYSA-N
• XLogP: 11.24
• TPSA: 24.94 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 1
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	756.83
LogP ≤ 5	11.24
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 9,9-dimethyl-24-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-28,35-dioxa-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-dimethyl-24-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-28,35-dioxa-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 174132803) is 9,9-dimethyl-24-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-28,35-dioxa-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-dimethyl-24-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-28,35-dioxa-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-dimethyl-24-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-28,35-dioxa-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)Oc1ccccc1O4)C(C)(C)CCC2(C)C.

What is the InChIKey of 9,9-dimethyl-24-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-28,35-dioxa-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 DOVKHGLTXKYVRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C51H45BN2O2Si/c1-30-25-34-35(51(4,5)24-23-50(34,2)3)27-38(30)53-39-29-44-43(55-41-19-11-12-20-42(41)56-44)28-36(39)52-48-40(53)26-31-15-8-9-16-32(31)47(48)33-17-14-22-46-49(33)54(52)37-18-10-13-21-45(37)57(46,6)7/h8-22,25-29H,23-24H2,1-7H3.

What are the key properties of 9,9-dimethyl-24-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-28,35-dioxa-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-dimethyl-24-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-28,35-dioxa-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 756.83 g/mol, XLogP of 11.24, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 9,9-dimethyl-24-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-28,35-dioxa-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 174132803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).