28-(4-tert-butylphenyl)-13,13,18,20,25-pentamethyl-36-oxa-15,22,28-triaza-38-boraundecacyclo[20.16.1.123,27.02,14.03,12.06,11.015,39.016,21.029,37.030,35.038,40]tetraconta-1(39),2(14),3(12),4,6,8,10,16,18,20,23(40),24,26,29(37),30,32,34-heptadecaene

C50H42BN3O — CID 169279705

About 28-(4-tert-butylphenyl)-13,13,18,20,25-pentamethyl-36-oxa-15,22,28-triaza-38-boraundecacyclo[20.16.1.123,27.02,14.03,12.06,11.015,39.016,21.029,37.030,35.038,40]tetraconta-1(39),2(14),3(12),4,6,8,10,16,18,20,23(40),24,26,29(37),30,32,34-heptadecaene

28-(4-tert-butylphenyl)-13,13,18,20,25-pentamethyl-36-oxa-15,22,28-triaza-38-boraundecacyclo[20.16.1.123,27.02,14.03,12.06,11.015,39.016,21.029,37.030,35.038,40]tetraconta-1(39),2(14),3(12),4,6,8,10,16,18,20,23(40),24,26,29(37),30,32,34-heptadecaene (PubChem CID 169279705) has the molecular formula C50H42BN3O and a molecular weight of 711.72 g/mol. Its IUPAC name is 28-(4-tert-butylphenyl)-13,13,18,20,25-pentamethyl-36-oxa-15,22,28-triaza-38-boraundecacyclo[20.16.1.123,27.02,14.03,12.06,11.015,39.016,21.029,37.030,35.038,40]tetraconta-1(39),2(14),3(12),4,6,8,10,16,18,20,23(40),24,26,29(37),30,32,34-heptadecaene.

Molecular Properties

• Compound Name: 28-(4-tert-butylphenyl)-13,13,18,20,25-pentamethyl-36-oxa-15,22,28-triaza-38-boraundecacyclo[20.16.1.123,27.02,14.03,12.06,11.015,39.016,21.029,37.030,35.038,40]tetraconta-1(39),2(14),3(12),4,6,8,10,16,18,20,23(40),24,26,29(37),30,32,34-heptadecaene
• PubChem CID: 169279705
• Molecular Formula: C50H42BN3O
• Molecular Weight: 711.72 g/mol
• Exact Mass: 711.34
• IUPAC Name: 28-(4-tert-butylphenyl)-13,13,18,20,25-pentamethyl-36-oxa-15,22,28-triaza-38-boraundecacyclo[20.16.1.123,27.02,14.03,12.06,11.015,39.016,21.029,37.030,35.038,40]tetraconta-1(39),2(14),3(12),4,6,8,10,16,18,20,23(40),24,26,29(37),30,32,34-heptadecaene
• SMILES: Cc1cc2c3c(c1)-n1c4c(C)cc(C)cc4n4c5c(c(c14)B3c1oc3ccccc3c1N2c1ccc(C(C)(C)C)cc1)-c1ccc2ccccc2c1C5(C)C
• InChI: InChI=1S/C50H42BN3O/c1-27-23-29(3)44-38(26-27)54-46-40(35-22-17-30-13-9-10-14-33(30)41(35)50(46,7)8)43-48(54)53(44)37-25-28(2)24-36-42(37)51(43)47-45(34-15-11-12-16-39(34)55-47)52(36)32-20-18-31(19-21-32)49(4,5)6/h9-26H,1-8H3
• InChIKey: ZMCOIMBIFOWVGL-UHFFFAOYSA-N
• XLogP: 10.92
• TPSA: 25.72 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 1
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	711.72
LogP ≤ 5	10.92
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 28-(4-tert-butylphenyl)-13,13,18,20,25-pentamethyl-36-oxa-15,22,28-triaza-38-boraundecacyclo[20.16.1.123,27.02,14.03,12.06,11.015,39.016,21.029,37.030,35.038,40]tetraconta-1(39),2(14),3(12),4,6,8,10,16,18,20,23(40),24,26,29(37),30,32,34-heptadecaene?

The IUPAC name of 28-(4-tert-butylphenyl)-13,13,18,20,25-pentamethyl-36-oxa-15,22,28-triaza-38-boraundecacyclo[20.16.1.123,27.02,14.03,12.06,11.015,39.016,21.029,37.030,35.038,40]tetraconta-1(39),2(14),3(12),4,6,8,10,16,18,20,23(40),24,26,29(37),30,32,34-heptadecaene (CID 169279705) is 28-(4-tert-butylphenyl)-13,13,18,20,25-pentamethyl-36-oxa-15,22,28-triaza-38-boraundecacyclo[20.16.1.123,27.02,14.03,12.06,11.015,39.016,21.029,37.030,35.038,40]tetraconta-1(39),2(14),3(12),4,6,8,10,16,18,20,23(40),24,26,29(37),30,32,34-heptadecaene.

What is the SMILES notation for 28-(4-tert-butylphenyl)-13,13,18,20,25-pentamethyl-36-oxa-15,22,28-triaza-38-boraundecacyclo[20.16.1.123,27.02,14.03,12.06,11.015,39.016,21.029,37.030,35.038,40]tetraconta-1(39),2(14),3(12),4,6,8,10,16,18,20,23(40),24,26,29(37),30,32,34-heptadecaene?

The canonical SMILES for 28-(4-tert-butylphenyl)-13,13,18,20,25-pentamethyl-36-oxa-15,22,28-triaza-38-boraundecacyclo[20.16.1.123,27.02,14.03,12.06,11.015,39.016,21.029,37.030,35.038,40]tetraconta-1(39),2(14),3(12),4,6,8,10,16,18,20,23(40),24,26,29(37),30,32,34-heptadecaene is Cc1cc2c3c(c1)-n1c4c(C)cc(C)cc4n4c5c(c(c14)B3c1oc3ccccc3c1N2c1ccc(C(C)(C)C)cc1)-c1ccc2ccccc2c1C5(C)C.

What is the InChIKey of 28-(4-tert-butylphenyl)-13,13,18,20,25-pentamethyl-36-oxa-15,22,28-triaza-38-boraundecacyclo[20.16.1.123,27.02,14.03,12.06,11.015,39.016,21.029,37.030,35.038,40]tetraconta-1(39),2(14),3(12),4,6,8,10,16,18,20,23(40),24,26,29(37),30,32,34-heptadecaene?

The InChIKey is ZMCOIMBIFOWVGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H42BN3O/c1-27-23-29(3)44-38(26-27)54-46-40(35-22-17-30-13-9-10-14-33(30)41(35)50(46,7)8)43-48(54)53(44)37-25-28(2)24-36-42(37)51(43)47-45(34-15-11-12-16-39(34)55-47)52(36)32-20-18-31(19-21-32)49(4,5)6/h9-26H,1-8H3.

What are the key properties of 28-(4-tert-butylphenyl)-13,13,18,20,25-pentamethyl-36-oxa-15,22,28-triaza-38-boraundecacyclo[20.16.1.123,27.02,14.03,12.06,11.015,39.016,21.029,37.030,35.038,40]tetraconta-1(39),2(14),3(12),4,6,8,10,16,18,20,23(40),24,26,29(37),30,32,34-heptadecaene?

28-(4-tert-butylphenyl)-13,13,18,20,25-pentamethyl-36-oxa-15,22,28-triaza-38-boraundecacyclo[20.16.1.123,27.02,14.03,12.06,11.015,39.016,21.029,37.030,35.038,40]tetraconta-1(39),2(14),3(12),4,6,8,10,16,18,20,23(40),24,26,29(37),30,32,34-heptadecaene has a molecular weight of 711.72 g/mol, XLogP of 10.92, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 28-(4-tert-butylphenyl)-13,13,18,20,25-pentamethyl-36-oxa-15,22,28-triaza-38-boraundecacyclo[20.16.1.123,27.02,14.03,12.06,11.015,39.016,21.029,37.030,35.038,40]tetraconta-1(39),2(14),3(12),4,6,8,10,16,18,20,23(40),24,26,29(37),30,32,34-heptadecaene is sourced from PubChem (CID 169279705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).