36-tert-butyl-20-(2-methylphenyl)-15,20,33-triaza-21-boraundecacyclo[19.16.1.14,8.122,26.02,19.03,16.09,14.027,32.034,38.015,40.033,39]tetraconta-1(38),2(19),3(16),4,6,8(40),9,11,13,17,22(39),23,25,27,29,31,34,36-octadecaene

C47H34BN3 — CID 174125320

About 36-tert-butyl-20-(2-methylphenyl)-15,20,33-triaza-21-boraundecacyclo[19.16.1.14,8.122,26.02,19.03,16.09,14.027,32.034,38.015,40.033,39]tetraconta-1(38),2(19),3(16),4,6,8(40),9,11,13,17,22(39),23,25,27,29,31,34,36-octadecaene

36-tert-butyl-20-(2-methylphenyl)-15,20,33-triaza-21-boraundecacyclo[19.16.1.14,8.122,26.02,19.03,16.09,14.027,32.034,38.015,40.033,39]tetraconta-1(38),2(19),3(16),4,6,8(40),9,11,13,17,22(39),23,25,27,29,31,34,36-octadecaene (PubChem CID 174125320) has the molecular formula C47H34BN3 and a molecular weight of 651.62 g/mol. Its IUPAC name is 36-tert-butyl-20-(2-methylphenyl)-15,20,33-triaza-21-boraundecacyclo[19.16.1.14,8.122,26.02,19.03,16.09,14.027,32.034,38.015,40.033,39]tetraconta-1(38),2(19),3(16),4,6,8(40),9,11,13,17,22(39),23,25,27,29,31,34,36-octadecaene.

Molecular Properties

• Compound Name: 36-tert-butyl-20-(2-methylphenyl)-15,20,33-triaza-21-boraundecacyclo[19.16.1.14,8.122,26.02,19.03,16.09,14.027,32.034,38.015,40.033,39]tetraconta-1(38),2(19),3(16),4,6,8(40),9,11,13,17,22(39),23,25,27,29,31,34,36-octadecaene
• PubChem CID: 174125320
• Molecular Formula: C47H34BN3
• Molecular Weight: 651.62 g/mol
• Exact Mass: 651.28
• IUPAC Name: 36-tert-butyl-20-(2-methylphenyl)-15,20,33-triaza-21-boraundecacyclo[19.16.1.14,8.122,26.02,19.03,16.09,14.027,32.034,38.015,40.033,39]tetraconta-1(38),2(19),3(16),4,6,8(40),9,11,13,17,22(39),23,25,27,29,31,34,36-octadecaene
• SMILES: Cc1ccccc1N1B2c3c(cc(C(C)(C)C)cc3-n3c4ccccc4c4cccc2c43)-c2c1ccc1c2c2cccc3c4ccccc4n1c32
• InChI: InChI=1S/C47H34BN3/c1-27-13-5-8-20-36(27)51-40-24-23-39-42(33-18-11-16-31-29-14-6-9-21-37(29)49(39)45(31)33)43(40)34-25-28(47(2,3)4)26-41-44(34)48(51)35-19-12-17-32-30-15-7-10-22-38(30)50(41)46(32)35/h5-26H,1-4H3
• InChIKey: YOMKAWGSMHEVSJ-UHFFFAOYSA-N
• XLogP: 10.78
• TPSA: 12.58 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 1
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	651.62
LogP ≤ 5	10.78
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 36-tert-butyl-20-(2-methylphenyl)-15,20,33-triaza-21-boraundecacyclo[19.16.1.14,8.122,26.02,19.03,16.09,14.027,32.034,38.015,40.033,39]tetraconta-1(38),2(19),3(16),4,6,8(40),9,11,13,17,22(39),23,25,27,29,31,34,36-octadecaene?

The IUPAC name of 36-tert-butyl-20-(2-methylphenyl)-15,20,33-triaza-21-boraundecacyclo[19.16.1.14,8.122,26.02,19.03,16.09,14.027,32.034,38.015,40.033,39]tetraconta-1(38),2(19),3(16),4,6,8(40),9,11,13,17,22(39),23,25,27,29,31,34,36-octadecaene (CID 174125320) is 36-tert-butyl-20-(2-methylphenyl)-15,20,33-triaza-21-boraundecacyclo[19.16.1.14,8.122,26.02,19.03,16.09,14.027,32.034,38.015,40.033,39]tetraconta-1(38),2(19),3(16),4,6,8(40),9,11,13,17,22(39),23,25,27,29,31,34,36-octadecaene.

What is the SMILES notation for 36-tert-butyl-20-(2-methylphenyl)-15,20,33-triaza-21-boraundecacyclo[19.16.1.14,8.122,26.02,19.03,16.09,14.027,32.034,38.015,40.033,39]tetraconta-1(38),2(19),3(16),4,6,8(40),9,11,13,17,22(39),23,25,27,29,31,34,36-octadecaene?

The canonical SMILES for 36-tert-butyl-20-(2-methylphenyl)-15,20,33-triaza-21-boraundecacyclo[19.16.1.14,8.122,26.02,19.03,16.09,14.027,32.034,38.015,40.033,39]tetraconta-1(38),2(19),3(16),4,6,8(40),9,11,13,17,22(39),23,25,27,29,31,34,36-octadecaene is Cc1ccccc1N1B2c3c(cc(C(C)(C)C)cc3-n3c4ccccc4c4cccc2c43)-c2c1ccc1c2c2cccc3c4ccccc4n1c32.

What is the InChIKey of 36-tert-butyl-20-(2-methylphenyl)-15,20,33-triaza-21-boraundecacyclo[19.16.1.14,8.122,26.02,19.03,16.09,14.027,32.034,38.015,40.033,39]tetraconta-1(38),2(19),3(16),4,6,8(40),9,11,13,17,22(39),23,25,27,29,31,34,36-octadecaene?

The InChIKey is YOMKAWGSMHEVSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H34BN3/c1-27-13-5-8-20-36(27)51-40-24-23-39-42(33-18-11-16-31-29-14-6-9-21-37(29)49(39)45(31)33)43(40)34-25-28(47(2,3)4)26-41-44(34)48(51)35-19-12-17-32-30-15-7-10-22-38(30)50(41)46(32)35/h5-26H,1-4H3.

What are the key properties of 36-tert-butyl-20-(2-methylphenyl)-15,20,33-triaza-21-boraundecacyclo[19.16.1.14,8.122,26.02,19.03,16.09,14.027,32.034,38.015,40.033,39]tetraconta-1(38),2(19),3(16),4,6,8(40),9,11,13,17,22(39),23,25,27,29,31,34,36-octadecaene?

36-tert-butyl-20-(2-methylphenyl)-15,20,33-triaza-21-boraundecacyclo[19.16.1.14,8.122,26.02,19.03,16.09,14.027,32.034,38.015,40.033,39]tetraconta-1(38),2(19),3(16),4,6,8(40),9,11,13,17,22(39),23,25,27,29,31,34,36-octadecaene has a molecular weight of 651.62 g/mol, XLogP of 10.78, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 36-tert-butyl-20-(2-methylphenyl)-15,20,33-triaza-21-boraundecacyclo[19.16.1.14,8.122,26.02,19.03,16.09,14.027,32.034,38.015,40.033,39]tetraconta-1(38),2(19),3(16),4,6,8(40),9,11,13,17,22(39),23,25,27,29,31,34,36-octadecaene is sourced from PubChem (CID 174125320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).