12-[2,6-bis(1-methylindol-3-yl)phenyl]-5-tert-butyl-9-(4-tert-butylphenyl)-9,15-diaza-2-boradecacyclo[20.15.1.12,10.03,8.015,38.016,21.023,36.024,29.030,35.014,39]nonatriaconta-1(37),3(8),4,6,10,12,14(39),16,18,20,22(38),23(36),24,26,28,30,32,34-octadecaene

C74H59BN4 — CID 176875940

About 12-[2,6-bis(1-methylindol-3-yl)phenyl]-5-tert-butyl-9-(4-tert-butylphenyl)-9,15-diaza-2-boradecacyclo[20.15.1.12,10.03,8.015,38.016,21.023,36.024,29.030,35.014,39]nonatriaconta-1(37),3(8),4,6,10,12,14(39),16,18,20,22(38),23(36),24,26,28,30,32,34-octadecaene

12-[2,6-bis(1-methylindol-3-yl)phenyl]-5-tert-butyl-9-(4-tert-butylphenyl)-9,15-diaza-2-boradecacyclo[20.15.1.12,10.03,8.015,38.016,21.023,36.024,29.030,35.014,39]nonatriaconta-1(37),3(8),4,6,10,12,14(39),16,18,20,22(38),23(36),24,26,28,30,32,34-octadecaene (PubChem CID 176875940) has the molecular formula C74H59BN4 and a molecular weight of 1015.13 g/mol. Its IUPAC name is 12-[2,6-bis(1-methylindol-3-yl)phenyl]-5-tert-butyl-9-(4-tert-butylphenyl)-9,15-diaza-2-boradecacyclo[20.15.1.12,10.03,8.015,38.016,21.023,36.024,29.030,35.014,39]nonatriaconta-1(37),3(8),4,6,10,12,14(39),16,18,20,22(38),23(36),24,26,28,30,32,34-octadecaene.

Molecular Properties

• Compound Name: 12-[2,6-bis(1-methylindol-3-yl)phenyl]-5-tert-butyl-9-(4-tert-butylphenyl)-9,15-diaza-2-boradecacyclo[20.15.1.12,10.03,8.015,38.016,21.023,36.024,29.030,35.014,39]nonatriaconta-1(37),3(8),4,6,10,12,14(39),16,18,20,22(38),23(36),24,26,28,30,32,34-octadecaene
• PubChem CID: 176875940
• Molecular Formula: C74H59BN4
• Molecular Weight: 1015.13 g/mol
• Exact Mass: 1014.48
• IUPAC Name: 12-[2,6-bis(1-methylindol-3-yl)phenyl]-5-tert-butyl-9-(4-tert-butylphenyl)-9,15-diaza-2-boradecacyclo[20.15.1.12,10.03,8.015,38.016,21.023,36.024,29.030,35.014,39]nonatriaconta-1(37),3(8),4,6,10,12,14(39),16,18,20,22(38),23(36),24,26,28,30,32,34-octadecaene
• SMILES: Cn1cc(-c2cccc(-c3cn(C)c4ccccc34)c2-c2cc3c4c(c2)-n2c5ccccc5c5c6c7ccccc7c7ccccc7c6cc(c52)B4c2cc(C(C)(C)C)ccc2N3c2ccc(C(C)(C)C)cc2)c2ccccc21
• InChI: InChI=1S/C74H59BN4/c1-73(2,3)45-32-35-47(36-33-45)78-65-37-34-46(74(4,5)6)40-60(65)75-61-41-57-50-22-10-9-20-48(50)49-21-11-12-25-53(49)69(57)70-56-26-15-18-31-64(56)79(72(61)70)67-39-44(38-66(78)71(67)75)68-54(58-42-76(7)62-29-16-13-23-51(58)62)27-19-28-55(68)59-43-77(8)63-30-17-14-24-52(59)63/h9-43H,1-8H3
• InChIKey: MKXPNSFTVBMRFY-UHFFFAOYSA-N
• XLogP: 17.44
• TPSA: 18.03 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 79
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1015.13
LogP ≤ 5	17.44
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 12-[2,6-bis(1-methylindol-3-yl)phenyl]-5-tert-butyl-9-(4-tert-butylphenyl)-9,15-diaza-2-boradecacyclo[20.15.1.12,10.03,8.015,38.016,21.023,36.024,29.030,35.014,39]nonatriaconta-1(37),3(8),4,6,10,12,14(39),16,18,20,22(38),23(36),24,26,28,30,32,34-octadecaene?

The IUPAC name of 12-[2,6-bis(1-methylindol-3-yl)phenyl]-5-tert-butyl-9-(4-tert-butylphenyl)-9,15-diaza-2-boradecacyclo[20.15.1.12,10.03,8.015,38.016,21.023,36.024,29.030,35.014,39]nonatriaconta-1(37),3(8),4,6,10,12,14(39),16,18,20,22(38),23(36),24,26,28,30,32,34-octadecaene (CID 176875940) is 12-[2,6-bis(1-methylindol-3-yl)phenyl]-5-tert-butyl-9-(4-tert-butylphenyl)-9,15-diaza-2-boradecacyclo[20.15.1.12,10.03,8.015,38.016,21.023,36.024,29.030,35.014,39]nonatriaconta-1(37),3(8),4,6,10,12,14(39),16,18,20,22(38),23(36),24,26,28,30,32,34-octadecaene.

What is the SMILES notation for 12-[2,6-bis(1-methylindol-3-yl)phenyl]-5-tert-butyl-9-(4-tert-butylphenyl)-9,15-diaza-2-boradecacyclo[20.15.1.12,10.03,8.015,38.016,21.023,36.024,29.030,35.014,39]nonatriaconta-1(37),3(8),4,6,10,12,14(39),16,18,20,22(38),23(36),24,26,28,30,32,34-octadecaene?

The canonical SMILES for 12-[2,6-bis(1-methylindol-3-yl)phenyl]-5-tert-butyl-9-(4-tert-butylphenyl)-9,15-diaza-2-boradecacyclo[20.15.1.12,10.03,8.015,38.016,21.023,36.024,29.030,35.014,39]nonatriaconta-1(37),3(8),4,6,10,12,14(39),16,18,20,22(38),23(36),24,26,28,30,32,34-octadecaene is Cn1cc(-c2cccc(-c3cn(C)c4ccccc34)c2-c2cc3c4c(c2)-n2c5ccccc5c5c6c7ccccc7c7ccccc7c6cc(c52)B4c2cc(C(C)(C)C)ccc2N3c2ccc(C(C)(C)C)cc2)c2ccccc21.

What is the InChIKey of 12-[2,6-bis(1-methylindol-3-yl)phenyl]-5-tert-butyl-9-(4-tert-butylphenyl)-9,15-diaza-2-boradecacyclo[20.15.1.12,10.03,8.015,38.016,21.023,36.024,29.030,35.014,39]nonatriaconta-1(37),3(8),4,6,10,12,14(39),16,18,20,22(38),23(36),24,26,28,30,32,34-octadecaene?

The InChIKey is MKXPNSFTVBMRFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C74H59BN4/c1-73(2,3)45-32-35-47(36-33-45)78-65-37-34-46(74(4,5)6)40-60(65)75-61-41-57-50-22-10-9-20-48(50)49-21-11-12-25-53(49)69(57)70-56-26-15-18-31-64(56)79(72(61)70)67-39-44(38-66(78)71(67)75)68-54(58-42-76(7)62-29-16-13-23-51(58)62)27-19-28-55(68)59-43-77(8)63-30-17-14-24-52(59)63/h9-43H,1-8H3.

What are the key properties of 12-[2,6-bis(1-methylindol-3-yl)phenyl]-5-tert-butyl-9-(4-tert-butylphenyl)-9,15-diaza-2-boradecacyclo[20.15.1.12,10.03,8.015,38.016,21.023,36.024,29.030,35.014,39]nonatriaconta-1(37),3(8),4,6,10,12,14(39),16,18,20,22(38),23(36),24,26,28,30,32,34-octadecaene?

12-[2,6-bis(1-methylindol-3-yl)phenyl]-5-tert-butyl-9-(4-tert-butylphenyl)-9,15-diaza-2-boradecacyclo[20.15.1.12,10.03,8.015,38.016,21.023,36.024,29.030,35.014,39]nonatriaconta-1(37),3(8),4,6,10,12,14(39),16,18,20,22(38),23(36),24,26,28,30,32,34-octadecaene has a molecular weight of 1015.13 g/mol, XLogP of 17.44, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 12-[2,6-bis(1-methylindol-3-yl)phenyl]-5-tert-butyl-9-(4-tert-butylphenyl)-9,15-diaza-2-boradecacyclo[20.15.1.12,10.03,8.015,38.016,21.023,36.024,29.030,35.014,39]nonatriaconta-1(37),3(8),4,6,10,12,14(39),16,18,20,22(38),23(36),24,26,28,30,32,34-octadecaene is sourced from PubChem (CID 176875940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).