4-tert-butyl-39-(4-tert-butyl-2-methylphenyl)-7,12-dimethyl-16,36-dioxa-13,39-diaza-1-boraundecacyclo[23.14.1.12,6.07,12.014,40.015,23.017,22.026,38.029,37.030,35.013,41]hentetraconta-2,4,6(41),14,17,19,21,23,25(40),26(38),27,29(37),30,32,34-pentadecaene

C53H51BN2O2 — CID 174130654

About 4-tert-butyl-39-(4-tert-butyl-2-methylphenyl)-7,12-dimethyl-16,36-dioxa-13,39-diaza-1-boraundecacyclo[23.14.1.12,6.07,12.014,40.015,23.017,22.026,38.029,37.030,35.013,41]hentetraconta-2,4,6(41),14,17,19,21,23,25(40),26(38),27,29(37),30,32,34-pentadecaene

4-tert-butyl-39-(4-tert-butyl-2-methylphenyl)-7,12-dimethyl-16,36-dioxa-13,39-diaza-1-boraundecacyclo[23.14.1.12,6.07,12.014,40.015,23.017,22.026,38.029,37.030,35.013,41]hentetraconta-2,4,6(41),14,17,19,21,23,25(40),26(38),27,29(37),30,32,34-pentadecaene (PubChem CID 174130654) has the molecular formula C53H51BN2O2 and a molecular weight of 758.82 g/mol. Its IUPAC name is 4-tert-butyl-39-(4-tert-butyl-2-methylphenyl)-7,12-dimethyl-16,36-dioxa-13,39-diaza-1-boraundecacyclo[23.14.1.12,6.07,12.014,40.015,23.017,22.026,38.029,37.030,35.013,41]hentetraconta-2,4,6(41),14,17,19,21,23,25(40),26(38),27,29(37),30,32,34-pentadecaene.

Molecular Properties

• Compound Name: 4-tert-butyl-39-(4-tert-butyl-2-methylphenyl)-7,12-dimethyl-16,36-dioxa-13,39-diaza-1-boraundecacyclo[23.14.1.12,6.07,12.014,40.015,23.017,22.026,38.029,37.030,35.013,41]hentetraconta-2,4,6(41),14,17,19,21,23,25(40),26(38),27,29(37),30,32,34-pentadecaene
• PubChem CID: 174130654
• Molecular Formula: C53H51BN2O2
• Molecular Weight: 758.82 g/mol
• Exact Mass: 758.40
• IUPAC Name: 4-tert-butyl-39-(4-tert-butyl-2-methylphenyl)-7,12-dimethyl-16,36-dioxa-13,39-diaza-1-boraundecacyclo[23.14.1.12,6.07,12.014,40.015,23.017,22.026,38.029,37.030,35.013,41]hentetraconta-2,4,6(41),14,17,19,21,23,25(40),26(38),27,29(37),30,32,34-pentadecaene
• SMILES: Cc1cc(C(C)(C)C)ccc1N1B2c3cc(C(C)(C)C)cc4c3N(c3c2c(cc2c3oc3ccccc32)-c2ccc3c(oc5ccccc53)c21)C1(C)CCCCC41C
• InChI: InChI=1S/C53H51BN2O2/c1-30-26-31(50(2,3)4)20-23-41(30)56-45-35(21-22-36-33-16-10-12-18-42(33)57-48(36)45)37-29-38-34-17-11-13-19-43(34)58-49(38)47-44(37)54(56)40-28-32(51(5,6)7)27-39-46(40)55(47)53(9)25-15-14-24-52(39,53)8/h10-13,16-23,26-29H,14-15,24-25H2,1-9H3
• InChIKey: NSTZKNJACOAQNN-UHFFFAOYSA-N
• XLogP: 13.37
• TPSA: 32.76 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 1
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	758.82
LogP ≤ 5	13.37
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 4-tert-butyl-39-(4-tert-butyl-2-methylphenyl)-7,12-dimethyl-16,36-dioxa-13,39-diaza-1-boraundecacyclo[23.14.1.12,6.07,12.014,40.015,23.017,22.026,38.029,37.030,35.013,41]hentetraconta-2,4,6(41),14,17,19,21,23,25(40),26(38),27,29(37),30,32,34-pentadecaene?

The IUPAC name of 4-tert-butyl-39-(4-tert-butyl-2-methylphenyl)-7,12-dimethyl-16,36-dioxa-13,39-diaza-1-boraundecacyclo[23.14.1.12,6.07,12.014,40.015,23.017,22.026,38.029,37.030,35.013,41]hentetraconta-2,4,6(41),14,17,19,21,23,25(40),26(38),27,29(37),30,32,34-pentadecaene (CID 174130654) is 4-tert-butyl-39-(4-tert-butyl-2-methylphenyl)-7,12-dimethyl-16,36-dioxa-13,39-diaza-1-boraundecacyclo[23.14.1.12,6.07,12.014,40.015,23.017,22.026,38.029,37.030,35.013,41]hentetraconta-2,4,6(41),14,17,19,21,23,25(40),26(38),27,29(37),30,32,34-pentadecaene.

What is the SMILES notation for 4-tert-butyl-39-(4-tert-butyl-2-methylphenyl)-7,12-dimethyl-16,36-dioxa-13,39-diaza-1-boraundecacyclo[23.14.1.12,6.07,12.014,40.015,23.017,22.026,38.029,37.030,35.013,41]hentetraconta-2,4,6(41),14,17,19,21,23,25(40),26(38),27,29(37),30,32,34-pentadecaene?

The canonical SMILES for 4-tert-butyl-39-(4-tert-butyl-2-methylphenyl)-7,12-dimethyl-16,36-dioxa-13,39-diaza-1-boraundecacyclo[23.14.1.12,6.07,12.014,40.015,23.017,22.026,38.029,37.030,35.013,41]hentetraconta-2,4,6(41),14,17,19,21,23,25(40),26(38),27,29(37),30,32,34-pentadecaene is Cc1cc(C(C)(C)C)ccc1N1B2c3cc(C(C)(C)C)cc4c3N(c3c2c(cc2c3oc3ccccc32)-c2ccc3c(oc5ccccc53)c21)C1(C)CCCCC41C.

What is the InChIKey of 4-tert-butyl-39-(4-tert-butyl-2-methylphenyl)-7,12-dimethyl-16,36-dioxa-13,39-diaza-1-boraundecacyclo[23.14.1.12,6.07,12.014,40.015,23.017,22.026,38.029,37.030,35.013,41]hentetraconta-2,4,6(41),14,17,19,21,23,25(40),26(38),27,29(37),30,32,34-pentadecaene?

The InChIKey is NSTZKNJACOAQNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C53H51BN2O2/c1-30-26-31(50(2,3)4)20-23-41(30)56-45-35(21-22-36-33-16-10-12-18-42(33)57-48(36)45)37-29-38-34-17-11-13-19-43(34)58-49(38)47-44(37)54(56)40-28-32(51(5,6)7)27-39-46(40)55(47)53(9)25-15-14-24-52(39,53)8/h10-13,16-23,26-29H,14-15,24-25H2,1-9H3.

What are the key properties of 4-tert-butyl-39-(4-tert-butyl-2-methylphenyl)-7,12-dimethyl-16,36-dioxa-13,39-diaza-1-boraundecacyclo[23.14.1.12,6.07,12.014,40.015,23.017,22.026,38.029,37.030,35.013,41]hentetraconta-2,4,6(41),14,17,19,21,23,25(40),26(38),27,29(37),30,32,34-pentadecaene?

4-tert-butyl-39-(4-tert-butyl-2-methylphenyl)-7,12-dimethyl-16,36-dioxa-13,39-diaza-1-boraundecacyclo[23.14.1.12,6.07,12.014,40.015,23.017,22.026,38.029,37.030,35.013,41]hentetraconta-2,4,6(41),14,17,19,21,23,25(40),26(38),27,29(37),30,32,34-pentadecaene has a molecular weight of 758.82 g/mol, XLogP of 13.37, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 4-tert-butyl-39-(4-tert-butyl-2-methylphenyl)-7,12-dimethyl-16,36-dioxa-13,39-diaza-1-boraundecacyclo[23.14.1.12,6.07,12.014,40.015,23.017,22.026,38.029,37.030,35.013,41]hentetraconta-2,4,6(41),14,17,19,21,23,25(40),26(38),27,29(37),30,32,34-pentadecaene is sourced from PubChem (CID 174130654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).