4,40-dioxa-12,19,25,32-tetraza-1-boratridecacyclo[22.18.1.12,12.125,32.03,11.05,10.013,18.020,43.026,31.033,41.034,39.019,45.042,44]pentatetraconta-2(45),3(11),5,7,9,13,15,17,20(43),21,23,26,28,30,33(41),34,36,38,42(44)-nonadecaene

C38H19BN4O2 — CID 168728436

About 4,40-dioxa-12,19,25,32-tetraza-1-boratridecacyclo[22.18.1.12,12.125,32.03,11.05,10.013,18.020,43.026,31.033,41.034,39.019,45.042,44]pentatetraconta-2(45),3(11),5,7,9,13,15,17,20(43),21,23,26,28,30,33(41),34,36,38,42(44)-nonadecaene

4,40-dioxa-12,19,25,32-tetraza-1-boratridecacyclo[22.18.1.12,12.125,32.03,11.05,10.013,18.020,43.026,31.033,41.034,39.019,45.042,44]pentatetraconta-2(45),3(11),5,7,9,13,15,17,20(43),21,23,26,28,30,33(41),34,36,38,42(44)-nonadecaene (PubChem CID 168728436) has the molecular formula C38H19BN4O2 and a molecular weight of 574.41 g/mol. Its IUPAC name is 4,40-dioxa-12,19,25,32-tetraza-1-boratridecacyclo[22.18.1.12,12.125,32.03,11.05,10.013,18.020,43.026,31.033,41.034,39.019,45.042,44]pentatetraconta-2(45),3(11),5,7,9,13,15,17,20(43),21,23,26,28,30,33(41),34,36,38,42(44)-nonadecaene.

Molecular Properties

• Compound Name: 4,40-dioxa-12,19,25,32-tetraza-1-boratridecacyclo[22.18.1.12,12.125,32.03,11.05,10.013,18.020,43.026,31.033,41.034,39.019,45.042,44]pentatetraconta-2(45),3(11),5,7,9,13,15,17,20(43),21,23,26,28,30,33(41),34,36,38,42(44)-nonadecaene
• PubChem CID: 168728436
• Molecular Formula: C38H19BN4O2
• Molecular Weight: 574.41 g/mol
• Exact Mass: 574.16
• IUPAC Name: 4,40-dioxa-12,19,25,32-tetraza-1-boratridecacyclo[22.18.1.12,12.125,32.03,11.05,10.013,18.020,43.026,31.033,41.034,39.019,45.042,44]pentatetraconta-2(45),3(11),5,7,9,13,15,17,20(43),21,23,26,28,30,33(41),34,36,38,42(44)-nonadecaene
• SMILES: c1cc2c3c(c1)-n1c4ccccc4n4c5c(oc6ccccc65)c(c14)B3c1c3oc4ccccc4c3n3c4ccccc4n-2c13
• InChI: InChI=1S/C38H19BN4O2/c1-7-18-28-20(10-1)33-35(44-28)31-37-40(22-12-3-5-14-24(22)42(33)37)26-16-9-17-27-30(26)39(31)32-36-34(21-11-2-8-19-29(21)45-36)43-25-15-6-4-13-23(25)41(27)38(32)43/h1-19H
• InChIKey: KFUSVICQMYXFJD-UHFFFAOYSA-N
• XLogP: 7.02
• TPSA: 44.96 Ų
• H-Bond Acceptors: 6
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	574.41
LogP ≤ 5	7.02
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4,40-dioxa-12,19,25,32-tetraza-1-boratridecacyclo[22.18.1.12,12.125,32.03,11.05,10.013,18.020,43.026,31.033,41.034,39.019,45.042,44]pentatetraconta-2(45),3(11),5,7,9,13,15,17,20(43),21,23,26,28,30,33(41),34,36,38,42(44)-nonadecaene?

The IUPAC name of 4,40-dioxa-12,19,25,32-tetraza-1-boratridecacyclo[22.18.1.12,12.125,32.03,11.05,10.013,18.020,43.026,31.033,41.034,39.019,45.042,44]pentatetraconta-2(45),3(11),5,7,9,13,15,17,20(43),21,23,26,28,30,33(41),34,36,38,42(44)-nonadecaene (CID 168728436) is 4,40-dioxa-12,19,25,32-tetraza-1-boratridecacyclo[22.18.1.12,12.125,32.03,11.05,10.013,18.020,43.026,31.033,41.034,39.019,45.042,44]pentatetraconta-2(45),3(11),5,7,9,13,15,17,20(43),21,23,26,28,30,33(41),34,36,38,42(44)-nonadecaene.

What is the SMILES notation for 4,40-dioxa-12,19,25,32-tetraza-1-boratridecacyclo[22.18.1.12,12.125,32.03,11.05,10.013,18.020,43.026,31.033,41.034,39.019,45.042,44]pentatetraconta-2(45),3(11),5,7,9,13,15,17,20(43),21,23,26,28,30,33(41),34,36,38,42(44)-nonadecaene?

The canonical SMILES for 4,40-dioxa-12,19,25,32-tetraza-1-boratridecacyclo[22.18.1.12,12.125,32.03,11.05,10.013,18.020,43.026,31.033,41.034,39.019,45.042,44]pentatetraconta-2(45),3(11),5,7,9,13,15,17,20(43),21,23,26,28,30,33(41),34,36,38,42(44)-nonadecaene is c1cc2c3c(c1)-n1c4ccccc4n4c5c(oc6ccccc65)c(c14)B3c1c3oc4ccccc4c3n3c4ccccc4n-2c13.

What is the InChIKey of 4,40-dioxa-12,19,25,32-tetraza-1-boratridecacyclo[22.18.1.12,12.125,32.03,11.05,10.013,18.020,43.026,31.033,41.034,39.019,45.042,44]pentatetraconta-2(45),3(11),5,7,9,13,15,17,20(43),21,23,26,28,30,33(41),34,36,38,42(44)-nonadecaene?

The InChIKey is KFUSVICQMYXFJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H19BN4O2/c1-7-18-28-20(10-1)33-35(44-28)31-37-40(22-12-3-5-14-24(22)42(33)37)26-16-9-17-27-30(26)39(31)32-36-34(21-11-2-8-19-29(21)45-36)43-25-15-6-4-13-23(25)41(27)38(32)43/h1-19H.

What are the key properties of 4,40-dioxa-12,19,25,32-tetraza-1-boratridecacyclo[22.18.1.12,12.125,32.03,11.05,10.013,18.020,43.026,31.033,41.034,39.019,45.042,44]pentatetraconta-2(45),3(11),5,7,9,13,15,17,20(43),21,23,26,28,30,33(41),34,36,38,42(44)-nonadecaene?

4,40-dioxa-12,19,25,32-tetraza-1-boratridecacyclo[22.18.1.12,12.125,32.03,11.05,10.013,18.020,43.026,31.033,41.034,39.019,45.042,44]pentatetraconta-2(45),3(11),5,7,9,13,15,17,20(43),21,23,26,28,30,33(41),34,36,38,42(44)-nonadecaene has a molecular weight of 574.41 g/mol, XLogP of 7.02, 0 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4,40-dioxa-12,19,25,32-tetraza-1-boratridecacyclo[22.18.1.12,12.125,32.03,11.05,10.013,18.020,43.026,31.033,41.034,39.019,45.042,44]pentatetraconta-2(45),3(11),5,7,9,13,15,17,20(43),21,23,26,28,30,33(41),34,36,38,42(44)-nonadecaene is sourced from PubChem (CID 168728436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).