4,4,34,34-tetramethyl-2,26-diaza-1-boradodecacyclo[23.15.1.12,12.126,36.03,11.05,10.017,41.018,23.027,35.028,33.016,43.040,42]tritetraconta-3(11),5,7,9,12(43),13,15,17(41),18,20,22,24,27(35),28,30,32,36,38,40(42)-nonadecaene

C44H31BN2 — CID 174132820

About 4,4,34,34-tetramethyl-2,26-diaza-1-boradodecacyclo[23.15.1.12,12.126,36.03,11.05,10.017,41.018,23.027,35.028,33.016,43.040,42]tritetraconta-3(11),5,7,9,12(43),13,15,17(41),18,20,22,24,27(35),28,30,32,36,38,40(42)-nonadecaene

4,4,34,34-tetramethyl-2,26-diaza-1-boradodecacyclo[23.15.1.12,12.126,36.03,11.05,10.017,41.018,23.027,35.028,33.016,43.040,42]tritetraconta-3(11),5,7,9,12(43),13,15,17(41),18,20,22,24,27(35),28,30,32,36,38,40(42)-nonadecaene (PubChem CID 174132820) has the molecular formula C44H31BN2 and a molecular weight of 598.56 g/mol. Its IUPAC name is 4,4,34,34-tetramethyl-2,26-diaza-1-boradodecacyclo[23.15.1.12,12.126,36.03,11.05,10.017,41.018,23.027,35.028,33.016,43.040,42]tritetraconta-3(11),5,7,9,12(43),13,15,17(41),18,20,22,24,27(35),28,30,32,36,38,40(42)-nonadecaene.

Molecular Properties

• Compound Name: 4,4,34,34-tetramethyl-2,26-diaza-1-boradodecacyclo[23.15.1.12,12.126,36.03,11.05,10.017,41.018,23.027,35.028,33.016,43.040,42]tritetraconta-3(11),5,7,9,12(43),13,15,17(41),18,20,22,24,27(35),28,30,32,36,38,40(42)-nonadecaene
• PubChem CID: 174132820
• Molecular Formula: C44H31BN2
• Molecular Weight: 598.56 g/mol
• Exact Mass: 598.26
• IUPAC Name: 4,4,34,34-tetramethyl-2,26-diaza-1-boradodecacyclo[23.15.1.12,12.126,36.03,11.05,10.017,41.018,23.027,35.028,33.016,43.040,42]tritetraconta-3(11),5,7,9,12(43),13,15,17(41),18,20,22,24,27(35),28,30,32,36,38,40(42)-nonadecaene
• SMILES: CC1(C)c2ccccc2-c2c1c1cccc3c1n2-c1cc2ccccc2c2c1B3n1c3c(c4cccc-2c41)-c1ccccc1C3(C)C
• InChI: InChI=1S/C44H31BN2/c1-43(2)32-21-10-8-16-27(32)41-37(43)30-19-12-22-33-40(30)46(41)34-23-24-13-5-6-14-25(24)35-28-17-11-18-29-36-26-15-7-9-20-31(26)44(3,4)42(36)47(39(28)29)45(33)38(34)35/h5-23H,1-4H3
• InChIKey: XJDIGHCOJFRSIA-UHFFFAOYSA-N
• XLogP: 9.30
• TPSA: 9.86 Ų
• H-Bond Acceptors: 2
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	598.56
LogP ≤ 5	9.30
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4,4,34,34-tetramethyl-2,26-diaza-1-boradodecacyclo[23.15.1.12,12.126,36.03,11.05,10.017,41.018,23.027,35.028,33.016,43.040,42]tritetraconta-3(11),5,7,9,12(43),13,15,17(41),18,20,22,24,27(35),28,30,32,36,38,40(42)-nonadecaene?

The IUPAC name of 4,4,34,34-tetramethyl-2,26-diaza-1-boradodecacyclo[23.15.1.12,12.126,36.03,11.05,10.017,41.018,23.027,35.028,33.016,43.040,42]tritetraconta-3(11),5,7,9,12(43),13,15,17(41),18,20,22,24,27(35),28,30,32,36,38,40(42)-nonadecaene (CID 174132820) is 4,4,34,34-tetramethyl-2,26-diaza-1-boradodecacyclo[23.15.1.12,12.126,36.03,11.05,10.017,41.018,23.027,35.028,33.016,43.040,42]tritetraconta-3(11),5,7,9,12(43),13,15,17(41),18,20,22,24,27(35),28,30,32,36,38,40(42)-nonadecaene.

What is the SMILES notation for 4,4,34,34-tetramethyl-2,26-diaza-1-boradodecacyclo[23.15.1.12,12.126,36.03,11.05,10.017,41.018,23.027,35.028,33.016,43.040,42]tritetraconta-3(11),5,7,9,12(43),13,15,17(41),18,20,22,24,27(35),28,30,32,36,38,40(42)-nonadecaene?

The canonical SMILES for 4,4,34,34-tetramethyl-2,26-diaza-1-boradodecacyclo[23.15.1.12,12.126,36.03,11.05,10.017,41.018,23.027,35.028,33.016,43.040,42]tritetraconta-3(11),5,7,9,12(43),13,15,17(41),18,20,22,24,27(35),28,30,32,36,38,40(42)-nonadecaene is CC1(C)c2ccccc2-c2c1c1cccc3c1n2-c1cc2ccccc2c2c1B3n1c3c(c4cccc-2c41)-c1ccccc1C3(C)C.

What is the InChIKey of 4,4,34,34-tetramethyl-2,26-diaza-1-boradodecacyclo[23.15.1.12,12.126,36.03,11.05,10.017,41.018,23.027,35.028,33.016,43.040,42]tritetraconta-3(11),5,7,9,12(43),13,15,17(41),18,20,22,24,27(35),28,30,32,36,38,40(42)-nonadecaene?

The InChIKey is XJDIGHCOJFRSIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H31BN2/c1-43(2)32-21-10-8-16-27(32)41-37(43)30-19-12-22-33-40(30)46(41)34-23-24-13-5-6-14-25(24)35-28-17-11-18-29-36-26-15-7-9-20-31(26)44(3,4)42(36)47(39(28)29)45(33)38(34)35/h5-23H,1-4H3.

What are the key properties of 4,4,34,34-tetramethyl-2,26-diaza-1-boradodecacyclo[23.15.1.12,12.126,36.03,11.05,10.017,41.018,23.027,35.028,33.016,43.040,42]tritetraconta-3(11),5,7,9,12(43),13,15,17(41),18,20,22,24,27(35),28,30,32,36,38,40(42)-nonadecaene?

4,4,34,34-tetramethyl-2,26-diaza-1-boradodecacyclo[23.15.1.12,12.126,36.03,11.05,10.017,41.018,23.027,35.028,33.016,43.040,42]tritetraconta-3(11),5,7,9,12(43),13,15,17(41),18,20,22,24,27(35),28,30,32,36,38,40(42)-nonadecaene has a molecular weight of 598.56 g/mol, XLogP of 9.30, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 4,4,34,34-tetramethyl-2,26-diaza-1-boradodecacyclo[23.15.1.12,12.126,36.03,11.05,10.017,41.018,23.027,35.028,33.016,43.040,42]tritetraconta-3(11),5,7,9,12(43),13,15,17(41),18,20,22,24,27(35),28,30,32,36,38,40(42)-nonadecaene is sourced from PubChem (CID 174132820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).