41-tert-butyl-2-(4-tert-butylphenyl)-9,9,12,12,16,16,22-heptamethyl-27-oxa-2,37-diaza-1-boradodecacyclo[21.20.2.03,19.05,17.06,15.08,13.020,44.024,36.026,34.028,33.037,45.038,43]pentatetraconta-3,5(17),6,8(13),14,18,20(44),21,23(45),24(36),25,28,30,32,34,38(43),39,41-octadecaene

C62H61BN2O — CID 174132353

About 41-tert-butyl-2-(4-tert-butylphenyl)-9,9,12,12,16,16,22-heptamethyl-27-oxa-2,37-diaza-1-boradodecacyclo[21.20.2.03,19.05,17.06,15.08,13.020,44.024,36.026,34.028,33.037,45.038,43]pentatetraconta-3,5(17),6,8(13),14,18,20(44),21,23(45),24(36),25,28,30,32,34,38(43),39,41-octadecaene

41-tert-butyl-2-(4-tert-butylphenyl)-9,9,12,12,16,16,22-heptamethyl-27-oxa-2,37-diaza-1-boradodecacyclo[21.20.2.03,19.05,17.06,15.08,13.020,44.024,36.026,34.028,33.037,45.038,43]pentatetraconta-3,5(17),6,8(13),14,18,20(44),21,23(45),24(36),25,28,30,32,34,38(43),39,41-octadecaene (PubChem CID 174132353) has the molecular formula C62H61BN2O and a molecular weight of 861.00 g/mol. Its IUPAC name is 41-tert-butyl-2-(4-tert-butylphenyl)-9,9,12,12,16,16,22-heptamethyl-27-oxa-2,37-diaza-1-boradodecacyclo[21.20.2.03,19.05,17.06,15.08,13.020,44.024,36.026,34.028,33.037,45.038,43]pentatetraconta-3,5(17),6,8(13),14,18,20(44),21,23(45),24(36),25,28,30,32,34,38(43),39,41-octadecaene.

Molecular Properties

• Compound Name: 41-tert-butyl-2-(4-tert-butylphenyl)-9,9,12,12,16,16,22-heptamethyl-27-oxa-2,37-diaza-1-boradodecacyclo[21.20.2.03,19.05,17.06,15.08,13.020,44.024,36.026,34.028,33.037,45.038,43]pentatetraconta-3,5(17),6,8(13),14,18,20(44),21,23(45),24(36),25,28,30,32,34,38(43),39,41-octadecaene
• PubChem CID: 174132353
• Molecular Formula: C62H61BN2O
• Molecular Weight: 861.00 g/mol
• Exact Mass: 860.49
• IUPAC Name: 41-tert-butyl-2-(4-tert-butylphenyl)-9,9,12,12,16,16,22-heptamethyl-27-oxa-2,37-diaza-1-boradodecacyclo[21.20.2.03,19.05,17.06,15.08,13.020,44.024,36.026,34.028,33.037,45.038,43]pentatetraconta-3,5(17),6,8(13),14,18,20(44),21,23(45),24(36),25,28,30,32,34,38(43),39,41-octadecaene
• SMILES: Cc1cc2c3c4c1c1cc5oc6ccccc6c5cc1n4-c1ccc(C(C)(C)C)cc1B3N(c1ccc(C(C)(C)C)cc1)c1cc3c(cc1-2)C(C)(C)c1cc2c(cc1-3)C(C)(C)CCC2(C)C
• InChI: InChI=1S/C62H61BN2O/c1-34-26-43-41-29-45-40(39-28-47-48(33-46(39)62(45,12)13)61(10,11)25-24-60(47,8)9)30-52(41)65(37-21-18-35(19-22-37)58(2,3)4)63-49-27-36(59(5,6)7)20-23-50(49)64-51-31-42-38-16-14-15-17-53(38)66-54(42)32-44(51)55(34)57(64)56(43)63/h14-23,26-33H,24-25H2,1-13H3
• InChIKey: BBOUDUONQVXTLA-UHFFFAOYSA-N
• XLogP: 15.48
• TPSA: 21.31 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 1
• Heavy Atoms: 66
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	861.00
LogP ≤ 5	15.48
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 41-tert-butyl-2-(4-tert-butylphenyl)-9,9,12,12,16,16,22-heptamethyl-27-oxa-2,37-diaza-1-boradodecacyclo[21.20.2.03,19.05,17.06,15.08,13.020,44.024,36.026,34.028,33.037,45.038,43]pentatetraconta-3,5(17),6,8(13),14,18,20(44),21,23(45),24(36),25,28,30,32,34,38(43),39,41-octadecaene?

The IUPAC name of 41-tert-butyl-2-(4-tert-butylphenyl)-9,9,12,12,16,16,22-heptamethyl-27-oxa-2,37-diaza-1-boradodecacyclo[21.20.2.03,19.05,17.06,15.08,13.020,44.024,36.026,34.028,33.037,45.038,43]pentatetraconta-3,5(17),6,8(13),14,18,20(44),21,23(45),24(36),25,28,30,32,34,38(43),39,41-octadecaene (CID 174132353) is 41-tert-butyl-2-(4-tert-butylphenyl)-9,9,12,12,16,16,22-heptamethyl-27-oxa-2,37-diaza-1-boradodecacyclo[21.20.2.03,19.05,17.06,15.08,13.020,44.024,36.026,34.028,33.037,45.038,43]pentatetraconta-3,5(17),6,8(13),14,18,20(44),21,23(45),24(36),25,28,30,32,34,38(43),39,41-octadecaene.

What is the SMILES notation for 41-tert-butyl-2-(4-tert-butylphenyl)-9,9,12,12,16,16,22-heptamethyl-27-oxa-2,37-diaza-1-boradodecacyclo[21.20.2.03,19.05,17.06,15.08,13.020,44.024,36.026,34.028,33.037,45.038,43]pentatetraconta-3,5(17),6,8(13),14,18,20(44),21,23(45),24(36),25,28,30,32,34,38(43),39,41-octadecaene?

The canonical SMILES for 41-tert-butyl-2-(4-tert-butylphenyl)-9,9,12,12,16,16,22-heptamethyl-27-oxa-2,37-diaza-1-boradodecacyclo[21.20.2.03,19.05,17.06,15.08,13.020,44.024,36.026,34.028,33.037,45.038,43]pentatetraconta-3,5(17),6,8(13),14,18,20(44),21,23(45),24(36),25,28,30,32,34,38(43),39,41-octadecaene is Cc1cc2c3c4c1c1cc5oc6ccccc6c5cc1n4-c1ccc(C(C)(C)C)cc1B3N(c1ccc(C(C)(C)C)cc1)c1cc3c(cc1-2)C(C)(C)c1cc2c(cc1-3)C(C)(C)CCC2(C)C.

What is the InChIKey of 41-tert-butyl-2-(4-tert-butylphenyl)-9,9,12,12,16,16,22-heptamethyl-27-oxa-2,37-diaza-1-boradodecacyclo[21.20.2.03,19.05,17.06,15.08,13.020,44.024,36.026,34.028,33.037,45.038,43]pentatetraconta-3,5(17),6,8(13),14,18,20(44),21,23(45),24(36),25,28,30,32,34,38(43),39,41-octadecaene?

The InChIKey is BBOUDUONQVXTLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C62H61BN2O/c1-34-26-43-41-29-45-40(39-28-47-48(33-46(39)62(45,12)13)61(10,11)25-24-60(47,8)9)30-52(41)65(37-21-18-35(19-22-37)58(2,3)4)63-49-27-36(59(5,6)7)20-23-50(49)64-51-31-42-38-16-14-15-17-53(38)66-54(42)32-44(51)55(34)57(64)56(43)63/h14-23,26-33H,24-25H2,1-13H3.

What are the key properties of 41-tert-butyl-2-(4-tert-butylphenyl)-9,9,12,12,16,16,22-heptamethyl-27-oxa-2,37-diaza-1-boradodecacyclo[21.20.2.03,19.05,17.06,15.08,13.020,44.024,36.026,34.028,33.037,45.038,43]pentatetraconta-3,5(17),6,8(13),14,18,20(44),21,23(45),24(36),25,28,30,32,34,38(43),39,41-octadecaene?

41-tert-butyl-2-(4-tert-butylphenyl)-9,9,12,12,16,16,22-heptamethyl-27-oxa-2,37-diaza-1-boradodecacyclo[21.20.2.03,19.05,17.06,15.08,13.020,44.024,36.026,34.028,33.037,45.038,43]pentatetraconta-3,5(17),6,8(13),14,18,20(44),21,23(45),24(36),25,28,30,32,34,38(43),39,41-octadecaene has a molecular weight of 861.00 g/mol, XLogP of 15.48, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 41-tert-butyl-2-(4-tert-butylphenyl)-9,9,12,12,16,16,22-heptamethyl-27-oxa-2,37-diaza-1-boradodecacyclo[21.20.2.03,19.05,17.06,15.08,13.020,44.024,36.026,34.028,33.037,45.038,43]pentatetraconta-3,5(17),6,8(13),14,18,20(44),21,23(45),24(36),25,28,30,32,34,38(43),39,41-octadecaene is sourced from PubChem (CID 174132353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).