19-tert-butyl-23-(4-tert-butylphenyl)-10,33-dioxa-15,23-diaza-22-boraundecacyclo[20.17.2.02,14.03,11.04,9.015,40.016,21.024,36.026,34.027,32.037,41]hentetraconta-1(40),2(14),3(11),4,6,8,12,16(21),17,19,24(36),25,27,29,31,34,37(41),38-octadecaene

C50H39BN2O2 — CID 174127570

About 19-tert-butyl-23-(4-tert-butylphenyl)-10,33-dioxa-15,23-diaza-22-boraundecacyclo[20.17.2.02,14.03,11.04,9.015,40.016,21.024,36.026,34.027,32.037,41]hentetraconta-1(40),2(14),3(11),4,6,8,12,16(21),17,19,24(36),25,27,29,31,34,37(41),38-octadecaene

19-tert-butyl-23-(4-tert-butylphenyl)-10,33-dioxa-15,23-diaza-22-boraundecacyclo[20.17.2.02,14.03,11.04,9.015,40.016,21.024,36.026,34.027,32.037,41]hentetraconta-1(40),2(14),3(11),4,6,8,12,16(21),17,19,24(36),25,27,29,31,34,37(41),38-octadecaene (PubChem CID 174127570) has the molecular formula C50H39BN2O2 and a molecular weight of 710.69 g/mol. Its IUPAC name is 19-tert-butyl-23-(4-tert-butylphenyl)-10,33-dioxa-15,23-diaza-22-boraundecacyclo[20.17.2.02,14.03,11.04,9.015,40.016,21.024,36.026,34.027,32.037,41]hentetraconta-1(40),2(14),3(11),4,6,8,12,16(21),17,19,24(36),25,27,29,31,34,37(41),38-octadecaene.

Molecular Properties

• Compound Name: 19-tert-butyl-23-(4-tert-butylphenyl)-10,33-dioxa-15,23-diaza-22-boraundecacyclo[20.17.2.02,14.03,11.04,9.015,40.016,21.024,36.026,34.027,32.037,41]hentetraconta-1(40),2(14),3(11),4,6,8,12,16(21),17,19,24(36),25,27,29,31,34,37(41),38-octadecaene
• PubChem CID: 174127570
• Molecular Formula: C50H39BN2O2
• Molecular Weight: 710.69 g/mol
• Exact Mass: 710.31
• IUPAC Name: 19-tert-butyl-23-(4-tert-butylphenyl)-10,33-dioxa-15,23-diaza-22-boraundecacyclo[20.17.2.02,14.03,11.04,9.015,40.016,21.024,36.026,34.027,32.037,41]hentetraconta-1(40),2(14),3(11),4,6,8,12,16(21),17,19,24(36),25,27,29,31,34,37(41),38-octadecaene
• SMILES: CC(C)(C)c1ccc(N2B3c4cc(C(C)(C)C)ccc4-n4c5ccc6oc7ccccc7c6c5c5ccc(c3c54)-c3cc4oc5ccccc5c4cc32)cc1
• InChI: InChI=1S/C50H39BN2O2/c1-49(2,3)28-15-18-30(19-16-28)53-40-26-36-31-11-7-9-13-41(31)55-44(36)27-35(40)32-20-21-34-45-39(23-24-43-46(45)33-12-8-10-14-42(33)54-43)52-38-22-17-29(50(4,5)6)25-37(38)51(53)47(32)48(34)52/h7-27H,1-6H3
• InChIKey: MDNYGHYPTNMEGT-UHFFFAOYSA-N
• XLogP: 12.42
• TPSA: 34.45 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 1
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	710.69
LogP ≤ 5	12.42
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 19-tert-butyl-23-(4-tert-butylphenyl)-10,33-dioxa-15,23-diaza-22-boraundecacyclo[20.17.2.02,14.03,11.04,9.015,40.016,21.024,36.026,34.027,32.037,41]hentetraconta-1(40),2(14),3(11),4,6,8,12,16(21),17,19,24(36),25,27,29,31,34,37(41),38-octadecaene?

The IUPAC name of 19-tert-butyl-23-(4-tert-butylphenyl)-10,33-dioxa-15,23-diaza-22-boraundecacyclo[20.17.2.02,14.03,11.04,9.015,40.016,21.024,36.026,34.027,32.037,41]hentetraconta-1(40),2(14),3(11),4,6,8,12,16(21),17,19,24(36),25,27,29,31,34,37(41),38-octadecaene (CID 174127570) is 19-tert-butyl-23-(4-tert-butylphenyl)-10,33-dioxa-15,23-diaza-22-boraundecacyclo[20.17.2.02,14.03,11.04,9.015,40.016,21.024,36.026,34.027,32.037,41]hentetraconta-1(40),2(14),3(11),4,6,8,12,16(21),17,19,24(36),25,27,29,31,34,37(41),38-octadecaene.

What is the SMILES notation for 19-tert-butyl-23-(4-tert-butylphenyl)-10,33-dioxa-15,23-diaza-22-boraundecacyclo[20.17.2.02,14.03,11.04,9.015,40.016,21.024,36.026,34.027,32.037,41]hentetraconta-1(40),2(14),3(11),4,6,8,12,16(21),17,19,24(36),25,27,29,31,34,37(41),38-octadecaene?

The canonical SMILES for 19-tert-butyl-23-(4-tert-butylphenyl)-10,33-dioxa-15,23-diaza-22-boraundecacyclo[20.17.2.02,14.03,11.04,9.015,40.016,21.024,36.026,34.027,32.037,41]hentetraconta-1(40),2(14),3(11),4,6,8,12,16(21),17,19,24(36),25,27,29,31,34,37(41),38-octadecaene is CC(C)(C)c1ccc(N2B3c4cc(C(C)(C)C)ccc4-n4c5ccc6oc7ccccc7c6c5c5ccc(c3c54)-c3cc4oc5ccccc5c4cc32)cc1.

What is the InChIKey of 19-tert-butyl-23-(4-tert-butylphenyl)-10,33-dioxa-15,23-diaza-22-boraundecacyclo[20.17.2.02,14.03,11.04,9.015,40.016,21.024,36.026,34.027,32.037,41]hentetraconta-1(40),2(14),3(11),4,6,8,12,16(21),17,19,24(36),25,27,29,31,34,37(41),38-octadecaene?

The InChIKey is MDNYGHYPTNMEGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H39BN2O2/c1-49(2,3)28-15-18-30(19-16-28)53-40-26-36-31-11-7-9-13-41(31)55-44(36)27-35(40)32-20-21-34-45-39(23-24-43-46(45)33-12-8-10-14-42(33)54-43)52-38-22-17-29(50(4,5)6)25-37(38)51(53)47(32)48(34)52/h7-27H,1-6H3.

What are the key properties of 19-tert-butyl-23-(4-tert-butylphenyl)-10,33-dioxa-15,23-diaza-22-boraundecacyclo[20.17.2.02,14.03,11.04,9.015,40.016,21.024,36.026,34.027,32.037,41]hentetraconta-1(40),2(14),3(11),4,6,8,12,16(21),17,19,24(36),25,27,29,31,34,37(41),38-octadecaene?

19-tert-butyl-23-(4-tert-butylphenyl)-10,33-dioxa-15,23-diaza-22-boraundecacyclo[20.17.2.02,14.03,11.04,9.015,40.016,21.024,36.026,34.027,32.037,41]hentetraconta-1(40),2(14),3(11),4,6,8,12,16(21),17,19,24(36),25,27,29,31,34,37(41),38-octadecaene has a molecular weight of 710.69 g/mol, XLogP of 12.42, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 19-tert-butyl-23-(4-tert-butylphenyl)-10,33-dioxa-15,23-diaza-22-boraundecacyclo[20.17.2.02,14.03,11.04,9.015,40.016,21.024,36.026,34.027,32.037,41]hentetraconta-1(40),2(14),3(11),4,6,8,12,16(21),17,19,24(36),25,27,29,31,34,37(41),38-octadecaene is sourced from PubChem (CID 174127570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).