4,4-dimethyl-19,31-dioxa-2,29-diaza-1-boratridecacyclo[26.15.1.12,12.129,39.03,11.05,10.017,44.018,26.020,25.030,38.032,37.016,46.043,45]hexatetraconta-3(11),5,7,9,12(46),13,15,17,20,22,24,26,28(44),30(38),32,34,36,39,41,43(45)-icosaene

C43H25BN2O2 — CID 174129454

About 4,4-dimethyl-19,31-dioxa-2,29-diaza-1-boratridecacyclo[26.15.1.12,12.129,39.03,11.05,10.017,44.018,26.020,25.030,38.032,37.016,46.043,45]hexatetraconta-3(11),5,7,9,12(46),13,15,17,20,22,24,26,28(44),30(38),32,34,36,39,41,43(45)-icosaene

4,4-dimethyl-19,31-dioxa-2,29-diaza-1-boratridecacyclo[26.15.1.12,12.129,39.03,11.05,10.017,44.018,26.020,25.030,38.032,37.016,46.043,45]hexatetraconta-3(11),5,7,9,12(46),13,15,17,20,22,24,26,28(44),30(38),32,34,36,39,41,43(45)-icosaene (PubChem CID 174129454) has the molecular formula C43H25BN2O2 and a molecular weight of 612.50 g/mol. Its IUPAC name is 4,4-dimethyl-19,31-dioxa-2,29-diaza-1-boratridecacyclo[26.15.1.12,12.129,39.03,11.05,10.017,44.018,26.020,25.030,38.032,37.016,46.043,45]hexatetraconta-3(11),5,7,9,12(46),13,15,17,20,22,24,26,28(44),30(38),32,34,36,39,41,43(45)-icosaene.

Molecular Properties

• Compound Name: 4,4-dimethyl-19,31-dioxa-2,29-diaza-1-boratridecacyclo[26.15.1.12,12.129,39.03,11.05,10.017,44.018,26.020,25.030,38.032,37.016,46.043,45]hexatetraconta-3(11),5,7,9,12(46),13,15,17,20,22,24,26,28(44),30(38),32,34,36,39,41,43(45)-icosaene
• PubChem CID: 174129454
• Molecular Formula: C43H25BN2O2
• Molecular Weight: 612.50 g/mol
• Exact Mass: 612.20
• IUPAC Name: 4,4-dimethyl-19,31-dioxa-2,29-diaza-1-boratridecacyclo[26.15.1.12,12.129,39.03,11.05,10.017,44.018,26.020,25.030,38.032,37.016,46.043,45]hexatetraconta-3(11),5,7,9,12(46),13,15,17,20,22,24,26,28(44),30(38),32,34,36,39,41,43(45)-icosaene
• SMILES: CC1(C)c2ccccc2-c2c1n1c3c(cccc23)-c2c3c(cc4c2oc2ccccc24)-n2c4oc5ccccc5c4c4cccc(c42)B31
• InChI: InChI=1S/C43H25BN2O2/c1-43(2)29-17-6-3-12-23(29)34-25-14-9-15-27-36-37-31(21-28-22-11-4-7-19-32(22)47-40(28)36)45-39-26(35-24-13-5-8-20-33(24)48-42(35)45)16-10-18-30(39)44(37)46(38(25)27)41(34)43/h3-21H,1-2H3
• InChIKey: HZADWQGVAFJPAM-UHFFFAOYSA-N
• XLogP: 9.64
• TPSA: 36.14 Ų
• H-Bond Acceptors: 4
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	612.50
LogP ≤ 5	9.64
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 4,4-dimethyl-19,31-dioxa-2,29-diaza-1-boratridecacyclo[26.15.1.12,12.129,39.03,11.05,10.017,44.018,26.020,25.030,38.032,37.016,46.043,45]hexatetraconta-3(11),5,7,9,12(46),13,15,17,20,22,24,26,28(44),30(38),32,34,36,39,41,43(45)-icosaene?

The IUPAC name of 4,4-dimethyl-19,31-dioxa-2,29-diaza-1-boratridecacyclo[26.15.1.12,12.129,39.03,11.05,10.017,44.018,26.020,25.030,38.032,37.016,46.043,45]hexatetraconta-3(11),5,7,9,12(46),13,15,17,20,22,24,26,28(44),30(38),32,34,36,39,41,43(45)-icosaene (CID 174129454) is 4,4-dimethyl-19,31-dioxa-2,29-diaza-1-boratridecacyclo[26.15.1.12,12.129,39.03,11.05,10.017,44.018,26.020,25.030,38.032,37.016,46.043,45]hexatetraconta-3(11),5,7,9,12(46),13,15,17,20,22,24,26,28(44),30(38),32,34,36,39,41,43(45)-icosaene.

What is the SMILES notation for 4,4-dimethyl-19,31-dioxa-2,29-diaza-1-boratridecacyclo[26.15.1.12,12.129,39.03,11.05,10.017,44.018,26.020,25.030,38.032,37.016,46.043,45]hexatetraconta-3(11),5,7,9,12(46),13,15,17,20,22,24,26,28(44),30(38),32,34,36,39,41,43(45)-icosaene?

The canonical SMILES for 4,4-dimethyl-19,31-dioxa-2,29-diaza-1-boratridecacyclo[26.15.1.12,12.129,39.03,11.05,10.017,44.018,26.020,25.030,38.032,37.016,46.043,45]hexatetraconta-3(11),5,7,9,12(46),13,15,17,20,22,24,26,28(44),30(38),32,34,36,39,41,43(45)-icosaene is CC1(C)c2ccccc2-c2c1n1c3c(cccc23)-c2c3c(cc4c2oc2ccccc24)-n2c4oc5ccccc5c4c4cccc(c42)B31.

What is the InChIKey of 4,4-dimethyl-19,31-dioxa-2,29-diaza-1-boratridecacyclo[26.15.1.12,12.129,39.03,11.05,10.017,44.018,26.020,25.030,38.032,37.016,46.043,45]hexatetraconta-3(11),5,7,9,12(46),13,15,17,20,22,24,26,28(44),30(38),32,34,36,39,41,43(45)-icosaene?

The InChIKey is HZADWQGVAFJPAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H25BN2O2/c1-43(2)29-17-6-3-12-23(29)34-25-14-9-15-27-36-37-31(21-28-22-11-4-7-19-32(22)47-40(28)36)45-39-26(35-24-13-5-8-20-33(24)48-42(35)45)16-10-18-30(39)44(37)46(38(25)27)41(34)43/h3-21H,1-2H3.

What are the key properties of 4,4-dimethyl-19,31-dioxa-2,29-diaza-1-boratridecacyclo[26.15.1.12,12.129,39.03,11.05,10.017,44.018,26.020,25.030,38.032,37.016,46.043,45]hexatetraconta-3(11),5,7,9,12(46),13,15,17,20,22,24,26,28(44),30(38),32,34,36,39,41,43(45)-icosaene?

4,4-dimethyl-19,31-dioxa-2,29-diaza-1-boratridecacyclo[26.15.1.12,12.129,39.03,11.05,10.017,44.018,26.020,25.030,38.032,37.016,46.043,45]hexatetraconta-3(11),5,7,9,12(46),13,15,17,20,22,24,26,28(44),30(38),32,34,36,39,41,43(45)-icosaene has a molecular weight of 612.50 g/mol, XLogP of 9.64, 0 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 4,4-dimethyl-19,31-dioxa-2,29-diaza-1-boratridecacyclo[26.15.1.12,12.129,39.03,11.05,10.017,44.018,26.020,25.030,38.032,37.016,46.043,45]hexatetraconta-3(11),5,7,9,12(46),13,15,17,20,22,24,26,28(44),30(38),32,34,36,39,41,43(45)-icosaene is sourced from PubChem (CID 174129454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).