17-tert-butyl-6,6-dimethyl-25-phenyl-32-oxa-1,13,25-triaza-20-boradecacyclo[22.14.2.22,5.03,20.04,13.07,12.014,19.021,39.026,31.033,38]dotetraconta-2,4,7,9,11,14(19),15,17,21(39),22,24(40),26,28,30,33,35,37,41-octadecaene

C49H40BN3O — CID 170666857

About 17-tert-butyl-6,6-dimethyl-25-phenyl-32-oxa-1,13,25-triaza-20-boradecacyclo[22.14.2.22,5.03,20.04,13.07,12.014,19.021,39.026,31.033,38]dotetraconta-2,4,7,9,11,14(19),15,17,21(39),22,24(40),26,28,30,33,35,37,41-octadecaene

17-tert-butyl-6,6-dimethyl-25-phenyl-32-oxa-1,13,25-triaza-20-boradecacyclo[22.14.2.22,5.03,20.04,13.07,12.014,19.021,39.026,31.033,38]dotetraconta-2,4,7,9,11,14(19),15,17,21(39),22,24(40),26,28,30,33,35,37,41-octadecaene (PubChem CID 170666857) has the molecular formula C49H40BN3O and a molecular weight of 697.69 g/mol. Its IUPAC name is 17-tert-butyl-6,6-dimethyl-25-phenyl-32-oxa-1,13,25-triaza-20-boradecacyclo[22.14.2.22,5.03,20.04,13.07,12.014,19.021,39.026,31.033,38]dotetraconta-2,4,7,9,11,14(19),15,17,21(39),22,24(40),26,28,30,33,35,37,41-octadecaene.

Molecular Properties

• Compound Name: 17-tert-butyl-6,6-dimethyl-25-phenyl-32-oxa-1,13,25-triaza-20-boradecacyclo[22.14.2.22,5.03,20.04,13.07,12.014,19.021,39.026,31.033,38]dotetraconta-2,4,7,9,11,14(19),15,17,21(39),22,24(40),26,28,30,33,35,37,41-octadecaene
• PubChem CID: 170666857
• Molecular Formula: C49H40BN3O
• Molecular Weight: 697.69 g/mol
• Exact Mass: 697.33
• IUPAC Name: 17-tert-butyl-6,6-dimethyl-25-phenyl-32-oxa-1,13,25-triaza-20-boradecacyclo[22.14.2.22,5.03,20.04,13.07,12.014,19.021,39.026,31.033,38]dotetraconta-2,4,7,9,11,14(19),15,17,21(39),22,24(40),26,28,30,33,35,37,41-octadecaene
• SMILES: CC(C)(C)c1ccc2c(c1)B1c3ccc4cc3N(c3ccccc3Oc3ccccc3N4c3ccccc3)c3ccc4c(c31)N2c1ccccc1C4(C)C
• InChI: InChI=1S/C49H40BN3O/c1-48(2,3)31-23-27-39-37(29-31)50-36-26-24-33-30-43(36)52(42-28-25-35-47(46(42)50)53(39)38-18-10-9-17-34(38)49(35,4)5)41-20-12-14-22-45(41)54-44-21-13-11-19-40(44)51(33)32-15-7-6-8-16-32/h6-30H,1-5H3
• InChIKey: FASHCVWGGYUOBR-UHFFFAOYSA-N
• XLogP: 11.28
• TPSA: 18.95 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 1
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	697.69
LogP ≤ 5	11.28
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 17-tert-butyl-6,6-dimethyl-25-phenyl-32-oxa-1,13,25-triaza-20-boradecacyclo[22.14.2.22,5.03,20.04,13.07,12.014,19.021,39.026,31.033,38]dotetraconta-2,4,7,9,11,14(19),15,17,21(39),22,24(40),26,28,30,33,35,37,41-octadecaene?

The IUPAC name of 17-tert-butyl-6,6-dimethyl-25-phenyl-32-oxa-1,13,25-triaza-20-boradecacyclo[22.14.2.22,5.03,20.04,13.07,12.014,19.021,39.026,31.033,38]dotetraconta-2,4,7,9,11,14(19),15,17,21(39),22,24(40),26,28,30,33,35,37,41-octadecaene (CID 170666857) is 17-tert-butyl-6,6-dimethyl-25-phenyl-32-oxa-1,13,25-triaza-20-boradecacyclo[22.14.2.22,5.03,20.04,13.07,12.014,19.021,39.026,31.033,38]dotetraconta-2,4,7,9,11,14(19),15,17,21(39),22,24(40),26,28,30,33,35,37,41-octadecaene.

What is the SMILES notation for 17-tert-butyl-6,6-dimethyl-25-phenyl-32-oxa-1,13,25-triaza-20-boradecacyclo[22.14.2.22,5.03,20.04,13.07,12.014,19.021,39.026,31.033,38]dotetraconta-2,4,7,9,11,14(19),15,17,21(39),22,24(40),26,28,30,33,35,37,41-octadecaene?

The canonical SMILES for 17-tert-butyl-6,6-dimethyl-25-phenyl-32-oxa-1,13,25-triaza-20-boradecacyclo[22.14.2.22,5.03,20.04,13.07,12.014,19.021,39.026,31.033,38]dotetraconta-2,4,7,9,11,14(19),15,17,21(39),22,24(40),26,28,30,33,35,37,41-octadecaene is CC(C)(C)c1ccc2c(c1)B1c3ccc4cc3N(c3ccccc3Oc3ccccc3N4c3ccccc3)c3ccc4c(c31)N2c1ccccc1C4(C)C.

What is the InChIKey of 17-tert-butyl-6,6-dimethyl-25-phenyl-32-oxa-1,13,25-triaza-20-boradecacyclo[22.14.2.22,5.03,20.04,13.07,12.014,19.021,39.026,31.033,38]dotetraconta-2,4,7,9,11,14(19),15,17,21(39),22,24(40),26,28,30,33,35,37,41-octadecaene?

The InChIKey is FASHCVWGGYUOBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C49H40BN3O/c1-48(2,3)31-23-27-39-37(29-31)50-36-26-24-33-30-43(36)52(42-28-25-35-47(46(42)50)53(39)38-18-10-9-17-34(38)49(35,4)5)41-20-12-14-22-45(41)54-44-21-13-11-19-40(44)51(33)32-15-7-6-8-16-32/h6-30H,1-5H3.

What are the key properties of 17-tert-butyl-6,6-dimethyl-25-phenyl-32-oxa-1,13,25-triaza-20-boradecacyclo[22.14.2.22,5.03,20.04,13.07,12.014,19.021,39.026,31.033,38]dotetraconta-2,4,7,9,11,14(19),15,17,21(39),22,24(40),26,28,30,33,35,37,41-octadecaene?

17-tert-butyl-6,6-dimethyl-25-phenyl-32-oxa-1,13,25-triaza-20-boradecacyclo[22.14.2.22,5.03,20.04,13.07,12.014,19.021,39.026,31.033,38]dotetraconta-2,4,7,9,11,14(19),15,17,21(39),22,24(40),26,28,30,33,35,37,41-octadecaene has a molecular weight of 697.69 g/mol, XLogP of 11.28, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 17-tert-butyl-6,6-dimethyl-25-phenyl-32-oxa-1,13,25-triaza-20-boradecacyclo[22.14.2.22,5.03,20.04,13.07,12.014,19.021,39.026,31.033,38]dotetraconta-2,4,7,9,11,14(19),15,17,21(39),22,24(40),26,28,30,33,35,37,41-octadecaene is sourced from PubChem (CID 170666857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).