22-tert-butyl-14,19-dimethyl-3,34-dioxa-13,26-diaza-25-boradodecacyclo[23.15.1.113,20.126,36.02,10.04,9.012,41.014,19.027,35.028,33.024,43.040,42]tritetraconta-1,4,6,8,10,12(41),20(43),21,23,27(35),28,30,32,36(42),37,39-hexadecaene

C44H37BN2O2 — CID 174128804

About 22-tert-butyl-14,19-dimethyl-3,34-dioxa-13,26-diaza-25-boradodecacyclo[23.15.1.113,20.126,36.02,10.04,9.012,41.014,19.027,35.028,33.024,43.040,42]tritetraconta-1,4,6,8,10,12(41),20(43),21,23,27(35),28,30,32,36(42),37,39-hexadecaene

22-tert-butyl-14,19-dimethyl-3,34-dioxa-13,26-diaza-25-boradodecacyclo[23.15.1.113,20.126,36.02,10.04,9.012,41.014,19.027,35.028,33.024,43.040,42]tritetraconta-1,4,6,8,10,12(41),20(43),21,23,27(35),28,30,32,36(42),37,39-hexadecaene (PubChem CID 174128804) has the molecular formula C44H37BN2O2 and a molecular weight of 636.60 g/mol. Its IUPAC name is 22-tert-butyl-14,19-dimethyl-3,34-dioxa-13,26-diaza-25-boradodecacyclo[23.15.1.113,20.126,36.02,10.04,9.012,41.014,19.027,35.028,33.024,43.040,42]tritetraconta-1,4,6,8,10,12(41),20(43),21,23,27(35),28,30,32,36(42),37,39-hexadecaene.

Molecular Properties

• Compound Name: 22-tert-butyl-14,19-dimethyl-3,34-dioxa-13,26-diaza-25-boradodecacyclo[23.15.1.113,20.126,36.02,10.04,9.012,41.014,19.027,35.028,33.024,43.040,42]tritetraconta-1,4,6,8,10,12(41),20(43),21,23,27(35),28,30,32,36(42),37,39-hexadecaene
• PubChem CID: 174128804
• Molecular Formula: C44H37BN2O2
• Molecular Weight: 636.60 g/mol
• Exact Mass: 636.29
• IUPAC Name: 22-tert-butyl-14,19-dimethyl-3,34-dioxa-13,26-diaza-25-boradodecacyclo[23.15.1.113,20.126,36.02,10.04,9.012,41.014,19.027,35.028,33.024,43.040,42]tritetraconta-1,4,6,8,10,12(41),20(43),21,23,27(35),28,30,32,36(42),37,39-hexadecaene
• SMILES: CC(C)(C)c1cc2c3c(c1)C1(C)CCCCC1(C)N3c1cc3c(oc4ccccc43)c3c1B2n1c2c-3cccc2c2oc3ccccc3c21
• InChI: InChI=1S/C44H37BN2O2/c1-42(2,3)24-21-30-39-31(22-24)45-36-32(46(39)44(5)20-11-10-19-43(30,44)4)23-29-25-13-6-8-17-33(25)48-40(29)35(36)27-15-12-16-28-37(27)47(45)38-26-14-7-9-18-34(26)49-41(28)38/h6-9,12-18,21-23H,10-11,19-20H2,1-5H3
• InChIKey: XHYLTJASTWWLPM-UHFFFAOYSA-N
• XLogP: 10.43
• TPSA: 34.45 Ų
• H-Bond Acceptors: 4
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	636.60
LogP ≤ 5	10.43
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 22-tert-butyl-14,19-dimethyl-3,34-dioxa-13,26-diaza-25-boradodecacyclo[23.15.1.113,20.126,36.02,10.04,9.012,41.014,19.027,35.028,33.024,43.040,42]tritetraconta-1,4,6,8,10,12(41),20(43),21,23,27(35),28,30,32,36(42),37,39-hexadecaene?

The IUPAC name of 22-tert-butyl-14,19-dimethyl-3,34-dioxa-13,26-diaza-25-boradodecacyclo[23.15.1.113,20.126,36.02,10.04,9.012,41.014,19.027,35.028,33.024,43.040,42]tritetraconta-1,4,6,8,10,12(41),20(43),21,23,27(35),28,30,32,36(42),37,39-hexadecaene (CID 174128804) is 22-tert-butyl-14,19-dimethyl-3,34-dioxa-13,26-diaza-25-boradodecacyclo[23.15.1.113,20.126,36.02,10.04,9.012,41.014,19.027,35.028,33.024,43.040,42]tritetraconta-1,4,6,8,10,12(41),20(43),21,23,27(35),28,30,32,36(42),37,39-hexadecaene.

What is the SMILES notation for 22-tert-butyl-14,19-dimethyl-3,34-dioxa-13,26-diaza-25-boradodecacyclo[23.15.1.113,20.126,36.02,10.04,9.012,41.014,19.027,35.028,33.024,43.040,42]tritetraconta-1,4,6,8,10,12(41),20(43),21,23,27(35),28,30,32,36(42),37,39-hexadecaene?

The canonical SMILES for 22-tert-butyl-14,19-dimethyl-3,34-dioxa-13,26-diaza-25-boradodecacyclo[23.15.1.113,20.126,36.02,10.04,9.012,41.014,19.027,35.028,33.024,43.040,42]tritetraconta-1,4,6,8,10,12(41),20(43),21,23,27(35),28,30,32,36(42),37,39-hexadecaene is CC(C)(C)c1cc2c3c(c1)C1(C)CCCCC1(C)N3c1cc3c(oc4ccccc43)c3c1B2n1c2c-3cccc2c2oc3ccccc3c21.

What is the InChIKey of 22-tert-butyl-14,19-dimethyl-3,34-dioxa-13,26-diaza-25-boradodecacyclo[23.15.1.113,20.126,36.02,10.04,9.012,41.014,19.027,35.028,33.024,43.040,42]tritetraconta-1,4,6,8,10,12(41),20(43),21,23,27(35),28,30,32,36(42),37,39-hexadecaene?

The InChIKey is XHYLTJASTWWLPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H37BN2O2/c1-42(2,3)24-21-30-39-31(22-24)45-36-32(46(39)44(5)20-11-10-19-43(30,44)4)23-29-25-13-6-8-17-33(25)48-40(29)35(36)27-15-12-16-28-37(27)47(45)38-26-14-7-9-18-34(26)49-41(28)38/h6-9,12-18,21-23H,10-11,19-20H2,1-5H3.

What are the key properties of 22-tert-butyl-14,19-dimethyl-3,34-dioxa-13,26-diaza-25-boradodecacyclo[23.15.1.113,20.126,36.02,10.04,9.012,41.014,19.027,35.028,33.024,43.040,42]tritetraconta-1,4,6,8,10,12(41),20(43),21,23,27(35),28,30,32,36(42),37,39-hexadecaene?

22-tert-butyl-14,19-dimethyl-3,34-dioxa-13,26-diaza-25-boradodecacyclo[23.15.1.113,20.126,36.02,10.04,9.012,41.014,19.027,35.028,33.024,43.040,42]tritetraconta-1,4,6,8,10,12(41),20(43),21,23,27(35),28,30,32,36(42),37,39-hexadecaene has a molecular weight of 636.60 g/mol, XLogP of 10.43, 0 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 22-tert-butyl-14,19-dimethyl-3,34-dioxa-13,26-diaza-25-boradodecacyclo[23.15.1.113,20.126,36.02,10.04,9.012,41.014,19.027,35.028,33.024,43.040,42]tritetraconta-1,4,6,8,10,12(41),20(43),21,23,27(35),28,30,32,36(42),37,39-hexadecaene is sourced from PubChem (CID 174128804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).