35-tert-butyl-27-(3-tert-butylphenyl)-24-oxa-1-aza-31-boranonacyclo[21.14.2.02,7.08,13.014,19.020,38.025,30.031,39.032,37]nonatriaconta-2,4,6,8,10,12,14,16,18,20(38),21,23(39),25(30),26,28,32(37),33,35-octadecaene

C50H42BNO — CID 171436617

About 35-tert-butyl-27-(3-tert-butylphenyl)-24-oxa-1-aza-31-boranonacyclo[21.14.2.02,7.08,13.014,19.020,38.025,30.031,39.032,37]nonatriaconta-2,4,6,8,10,12,14,16,18,20(38),21,23(39),25(30),26,28,32(37),33,35-octadecaene

35-tert-butyl-27-(3-tert-butylphenyl)-24-oxa-1-aza-31-boranonacyclo[21.14.2.02,7.08,13.014,19.020,38.025,30.031,39.032,37]nonatriaconta-2,4,6,8,10,12,14,16,18,20(38),21,23(39),25(30),26,28,32(37),33,35-octadecaene (PubChem CID 171436617) has the molecular formula C50H42BNO and a molecular weight of 683.70 g/mol. Its IUPAC name is 35-tert-butyl-27-(3-tert-butylphenyl)-24-oxa-1-aza-31-boranonacyclo[21.14.2.02,7.08,13.014,19.020,38.025,30.031,39.032,37]nonatriaconta-2,4,6,8,10,12,14,16,18,20(38),21,23(39),25(30),26,28,32(37),33,35-octadecaene.

Molecular Properties

• Compound Name: 35-tert-butyl-27-(3-tert-butylphenyl)-24-oxa-1-aza-31-boranonacyclo[21.14.2.02,7.08,13.014,19.020,38.025,30.031,39.032,37]nonatriaconta-2,4,6,8,10,12,14,16,18,20(38),21,23(39),25(30),26,28,32(37),33,35-octadecaene
• PubChem CID: 171436617
• Molecular Formula: C50H42BNO
• Molecular Weight: 683.70 g/mol
• Exact Mass: 683.34
• IUPAC Name: 35-tert-butyl-27-(3-tert-butylphenyl)-24-oxa-1-aza-31-boranonacyclo[21.14.2.02,7.08,13.014,19.020,38.025,30.031,39.032,37]nonatriaconta-2,4,6,8,10,12,14,16,18,20(38),21,23(39),25(30),26,28,32(37),33,35-octadecaene
• SMILES: CC(C)(C)c1cccc(-c2ccc3c(c2)Oc2ccc4c5ccccc5c5ccccc5c5ccccc5n5c4c2B3c2ccc(C(C)(C)C)cc2-5)c1
• InChI: InChI=1S/C50H42BNO/c1-49(2,3)33-15-13-14-31(28-33)32-22-25-42-46(29-32)53-45-27-24-40-38-19-10-8-17-36(38)35-16-7-9-18-37(35)39-20-11-12-21-43(39)52-44-30-34(50(4,5)6)23-26-41(44)51(42)47(45)48(40)52/h7-30H,1-6H3
• InChIKey: HKMVMXWIALLPGQ-UHFFFAOYSA-N
• XLogP: 11.41
• TPSA: 14.16 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 1
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	683.70
LogP ≤ 5	11.41
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 35-tert-butyl-27-(3-tert-butylphenyl)-24-oxa-1-aza-31-boranonacyclo[21.14.2.02,7.08,13.014,19.020,38.025,30.031,39.032,37]nonatriaconta-2,4,6,8,10,12,14,16,18,20(38),21,23(39),25(30),26,28,32(37),33,35-octadecaene?

The IUPAC name of 35-tert-butyl-27-(3-tert-butylphenyl)-24-oxa-1-aza-31-boranonacyclo[21.14.2.02,7.08,13.014,19.020,38.025,30.031,39.032,37]nonatriaconta-2,4,6,8,10,12,14,16,18,20(38),21,23(39),25(30),26,28,32(37),33,35-octadecaene (CID 171436617) is 35-tert-butyl-27-(3-tert-butylphenyl)-24-oxa-1-aza-31-boranonacyclo[21.14.2.02,7.08,13.014,19.020,38.025,30.031,39.032,37]nonatriaconta-2,4,6,8,10,12,14,16,18,20(38),21,23(39),25(30),26,28,32(37),33,35-octadecaene.

What is the SMILES notation for 35-tert-butyl-27-(3-tert-butylphenyl)-24-oxa-1-aza-31-boranonacyclo[21.14.2.02,7.08,13.014,19.020,38.025,30.031,39.032,37]nonatriaconta-2,4,6,8,10,12,14,16,18,20(38),21,23(39),25(30),26,28,32(37),33,35-octadecaene?

The canonical SMILES for 35-tert-butyl-27-(3-tert-butylphenyl)-24-oxa-1-aza-31-boranonacyclo[21.14.2.02,7.08,13.014,19.020,38.025,30.031,39.032,37]nonatriaconta-2,4,6,8,10,12,14,16,18,20(38),21,23(39),25(30),26,28,32(37),33,35-octadecaene is CC(C)(C)c1cccc(-c2ccc3c(c2)Oc2ccc4c5ccccc5c5ccccc5c5ccccc5n5c4c2B3c2ccc(C(C)(C)C)cc2-5)c1.

What is the InChIKey of 35-tert-butyl-27-(3-tert-butylphenyl)-24-oxa-1-aza-31-boranonacyclo[21.14.2.02,7.08,13.014,19.020,38.025,30.031,39.032,37]nonatriaconta-2,4,6,8,10,12,14,16,18,20(38),21,23(39),25(30),26,28,32(37),33,35-octadecaene?

The InChIKey is HKMVMXWIALLPGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H42BNO/c1-49(2,3)33-15-13-14-31(28-33)32-22-25-42-46(29-32)53-45-27-24-40-38-19-10-8-17-36(38)35-16-7-9-18-37(35)39-20-11-12-21-43(39)52-44-30-34(50(4,5)6)23-26-41(44)51(42)47(45)48(40)52/h7-30H,1-6H3.

What are the key properties of 35-tert-butyl-27-(3-tert-butylphenyl)-24-oxa-1-aza-31-boranonacyclo[21.14.2.02,7.08,13.014,19.020,38.025,30.031,39.032,37]nonatriaconta-2,4,6,8,10,12,14,16,18,20(38),21,23(39),25(30),26,28,32(37),33,35-octadecaene?

35-tert-butyl-27-(3-tert-butylphenyl)-24-oxa-1-aza-31-boranonacyclo[21.14.2.02,7.08,13.014,19.020,38.025,30.031,39.032,37]nonatriaconta-2,4,6,8,10,12,14,16,18,20(38),21,23(39),25(30),26,28,32(37),33,35-octadecaene has a molecular weight of 683.70 g/mol, XLogP of 11.41, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 35-tert-butyl-27-(3-tert-butylphenyl)-24-oxa-1-aza-31-boranonacyclo[21.14.2.02,7.08,13.014,19.020,38.025,30.031,39.032,37]nonatriaconta-2,4,6,8,10,12,14,16,18,20(38),21,23(39),25(30),26,28,32(37),33,35-octadecaene is sourced from PubChem (CID 171436617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).