5,5,7,7,14,21,21,23,23-nonamethyl-11,17-bis(1,1,3,3,6-pentamethyl-2H-inden-5-yl)-11,17-diaza-1-boraheptacyclo[14.10.1.02,10.04,8.012,27.018,26.020,24]heptacosa-2,4(8),9,12,14,16(27),18,20(24),25-nonaene

C61H75BN2 — CID 167392847

About 5,5,7,7,14,21,21,23,23-nonamethyl-11,17-bis(1,1,3,3,6-pentamethyl-2H-inden-5-yl)-11,17-diaza-1-boraheptacyclo[14.10.1.02,10.04,8.012,27.018,26.020,24]heptacosa-2,4(8),9,12,14,16(27),18,20(24),25-nonaene

5,5,7,7,14,21,21,23,23-nonamethyl-11,17-bis(1,1,3,3,6-pentamethyl-2H-inden-5-yl)-11,17-diaza-1-boraheptacyclo[14.10.1.02,10.04,8.012,27.018,26.020,24]heptacosa-2,4(8),9,12,14,16(27),18,20(24),25-nonaene (PubChem CID 167392847) has the molecular formula C61H75BN2 and a molecular weight of 847.10 g/mol. Its IUPAC name is 5,5,7,7,14,21,21,23,23-nonamethyl-11,17-bis(1,1,3,3,6-pentamethyl-2H-inden-5-yl)-11,17-diaza-1-boraheptacyclo[14.10.1.02,10.04,8.012,27.018,26.020,24]heptacosa-2,4(8),9,12,14,16(27),18,20(24),25-nonaene.

Molecular Properties

• Compound Name: 5,5,7,7,14,21,21,23,23-nonamethyl-11,17-bis(1,1,3,3,6-pentamethyl-2H-inden-5-yl)-11,17-diaza-1-boraheptacyclo[14.10.1.02,10.04,8.012,27.018,26.020,24]heptacosa-2,4(8),9,12,14,16(27),18,20(24),25-nonaene
• PubChem CID: 167392847
• Molecular Formula: C61H75BN2
• Molecular Weight: 847.10 g/mol
• Exact Mass: 846.60
• IUPAC Name: 5,5,7,7,14,21,21,23,23-nonamethyl-11,17-bis(1,1,3,3,6-pentamethyl-2H-inden-5-yl)-11,17-diaza-1-boraheptacyclo[14.10.1.02,10.04,8.012,27.018,26.020,24]heptacosa-2,4(8),9,12,14,16(27),18,20(24),25-nonaene
• SMILES: Cc1cc2c3c(c1)N(c1cc4c(cc1C)C(C)(C)CC4(C)C)c1cc4c(cc1B3c1cc3c(cc1N2c1cc2c(cc1C)C(C)(C)CC2(C)C)C(C)(C)CC3(C)C)C(C)(C)CC4(C)C
• InChI: InChI=1S/C61H75BN2/c1-34-20-51-53-52(21-34)64(48-27-42-38(23-36(48)3)55(6,7)31-59(42,14)15)50-29-44-40(57(10,11)33-61(44,18)19)25-46(50)62(53)45-24-39-43(60(16,17)32-56(39,8)9)28-49(45)63(51)47-26-41-37(22-35(47)2)54(4,5)30-58(41,12)13/h20-29H,30-33H2,1-19H3
• InChIKey: XTAQYADHXPMPJQ-UHFFFAOYSA-N
• XLogP: 14.53
• TPSA: 6.48 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 2
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	847.10
LogP ≤ 5	14.53
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 5,5,7,7,14,21,21,23,23-nonamethyl-11,17-bis(1,1,3,3,6-pentamethyl-2H-inden-5-yl)-11,17-diaza-1-boraheptacyclo[14.10.1.02,10.04,8.012,27.018,26.020,24]heptacosa-2,4(8),9,12,14,16(27),18,20(24),25-nonaene?

The IUPAC name of 5,5,7,7,14,21,21,23,23-nonamethyl-11,17-bis(1,1,3,3,6-pentamethyl-2H-inden-5-yl)-11,17-diaza-1-boraheptacyclo[14.10.1.02,10.04,8.012,27.018,26.020,24]heptacosa-2,4(8),9,12,14,16(27),18,20(24),25-nonaene (CID 167392847) is 5,5,7,7,14,21,21,23,23-nonamethyl-11,17-bis(1,1,3,3,6-pentamethyl-2H-inden-5-yl)-11,17-diaza-1-boraheptacyclo[14.10.1.02,10.04,8.012,27.018,26.020,24]heptacosa-2,4(8),9,12,14,16(27),18,20(24),25-nonaene.

What is the SMILES notation for 5,5,7,7,14,21,21,23,23-nonamethyl-11,17-bis(1,1,3,3,6-pentamethyl-2H-inden-5-yl)-11,17-diaza-1-boraheptacyclo[14.10.1.02,10.04,8.012,27.018,26.020,24]heptacosa-2,4(8),9,12,14,16(27),18,20(24),25-nonaene?

The canonical SMILES for 5,5,7,7,14,21,21,23,23-nonamethyl-11,17-bis(1,1,3,3,6-pentamethyl-2H-inden-5-yl)-11,17-diaza-1-boraheptacyclo[14.10.1.02,10.04,8.012,27.018,26.020,24]heptacosa-2,4(8),9,12,14,16(27),18,20(24),25-nonaene is Cc1cc2c3c(c1)N(c1cc4c(cc1C)C(C)(C)CC4(C)C)c1cc4c(cc1B3c1cc3c(cc1N2c1cc2c(cc1C)C(C)(C)CC2(C)C)C(C)(C)CC3(C)C)C(C)(C)CC4(C)C.

What is the InChIKey of 5,5,7,7,14,21,21,23,23-nonamethyl-11,17-bis(1,1,3,3,6-pentamethyl-2H-inden-5-yl)-11,17-diaza-1-boraheptacyclo[14.10.1.02,10.04,8.012,27.018,26.020,24]heptacosa-2,4(8),9,12,14,16(27),18,20(24),25-nonaene?

The InChIKey is XTAQYADHXPMPJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C61H75BN2/c1-34-20-51-53-52(21-34)64(48-27-42-38(23-36(48)3)55(6,7)31-59(42,14)15)50-29-44-40(57(10,11)33-61(44,18)19)25-46(50)62(53)45-24-39-43(60(16,17)32-56(39,8)9)28-49(45)63(51)47-26-41-37(22-35(47)2)54(4,5)30-58(41,12)13/h20-29H,30-33H2,1-19H3.

What are the key properties of 5,5,7,7,14,21,21,23,23-nonamethyl-11,17-bis(1,1,3,3,6-pentamethyl-2H-inden-5-yl)-11,17-diaza-1-boraheptacyclo[14.10.1.02,10.04,8.012,27.018,26.020,24]heptacosa-2,4(8),9,12,14,16(27),18,20(24),25-nonaene?

5,5,7,7,14,21,21,23,23-nonamethyl-11,17-bis(1,1,3,3,6-pentamethyl-2H-inden-5-yl)-11,17-diaza-1-boraheptacyclo[14.10.1.02,10.04,8.012,27.018,26.020,24]heptacosa-2,4(8),9,12,14,16(27),18,20(24),25-nonaene has a molecular weight of 847.10 g/mol, XLogP of 14.53, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 5,5,7,7,14,21,21,23,23-nonamethyl-11,17-bis(1,1,3,3,6-pentamethyl-2H-inden-5-yl)-11,17-diaza-1-boraheptacyclo[14.10.1.02,10.04,8.012,27.018,26.020,24]heptacosa-2,4(8),9,12,14,16(27),18,20(24),25-nonaene is sourced from PubChem (CID 167392847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).