24-(23-azahexacyclo[12.7.1.13,21.02,7.08,13.018,22]tricosa-1(21),2(7),3,5,8,10,12,14,16,18(22),19-undecaen-23-yl)-21,27-diaza-1-boratetradecacyclo[24.22.1.12,10.129,42.04,9.011,20.012,17.022,49.027,31.028,48.030,35.036,41.021,51.046,50]henpentaconta-2,4,6,8,10(51),11(20),12,14,16,18,22,24,26(49),28,30(35),31,33,36,38,40,42,44,46(50),47-tetracosaene

C70H36BN3 — CID 176825953

About 24-(23-azahexacyclo[12.7.1.13,21.02,7.08,13.018,22]tricosa-1(21),2(7),3,5,8,10,12,14,16,18(22),19-undecaen-23-yl)-21,27-diaza-1-boratetradecacyclo[24.22.1.12,10.129,42.04,9.011,20.012,17.022,49.027,31.028,48.030,35.036,41.021,51.046,50]henpentaconta-2,4,6,8,10(51),11(20),12,14,16,18,22,24,26(49),28,30(35),31,33,36,38,40,42,44,46(50),47-tetracosaene

24-(23-azahexacyclo[12.7.1.13,21.02,7.08,13.018,22]tricosa-1(21),2(7),3,5,8,10,12,14,16,18(22),19-undecaen-23-yl)-21,27-diaza-1-boratetradecacyclo[24.22.1.12,10.129,42.04,9.011,20.012,17.022,49.027,31.028,48.030,35.036,41.021,51.046,50]henpentaconta-2,4,6,8,10(51),11(20),12,14,16,18,22,24,26(49),28,30(35),31,33,36,38,40,42,44,46(50),47-tetracosaene (PubChem CID 176825953) has the molecular formula C70H36BN3 and a molecular weight of 929.89 g/mol. Its IUPAC name is 24-(23-azahexacyclo[12.7.1.13,21.02,7.08,13.018,22]tricosa-1(21),2(7),3,5,8,10,12,14,16,18(22),19-undecaen-23-yl)-21,27-diaza-1-boratetradecacyclo[24.22.1.12,10.129,42.04,9.011,20.012,17.022,49.027,31.028,48.030,35.036,41.021,51.046,50]henpentaconta-2,4,6,8,10(51),11(20),12,14,16,18,22,24,26(49),28,30(35),31,33,36,38,40,42,44,46(50),47-tetracosaene.

Molecular Properties

• Compound Name: 24-(23-azahexacyclo[12.7.1.13,21.02,7.08,13.018,22]tricosa-1(21),2(7),3,5,8,10,12,14,16,18(22),19-undecaen-23-yl)-21,27-diaza-1-boratetradecacyclo[24.22.1.12,10.129,42.04,9.011,20.012,17.022,49.027,31.028,48.030,35.036,41.021,51.046,50]henpentaconta-2,4,6,8,10(51),11(20),12,14,16,18,22,24,26(49),28,30(35),31,33,36,38,40,42,44,46(50),47-tetracosaene
• PubChem CID: 176825953
• Molecular Formula: C70H36BN3
• Molecular Weight: 929.89 g/mol
• Exact Mass: 929.30
• IUPAC Name: 24-(23-azahexacyclo[12.7.1.13,21.02,7.08,13.018,22]tricosa-1(21),2(7),3,5,8,10,12,14,16,18(22),19-undecaen-23-yl)-21,27-diaza-1-boratetradecacyclo[24.22.1.12,10.129,42.04,9.011,20.012,17.022,49.027,31.028,48.030,35.036,41.021,51.046,50]henpentaconta-2,4,6,8,10(51),11(20),12,14,16,18,22,24,26(49),28,30(35),31,33,36,38,40,42,44,46(50),47-tetracosaene
• SMILES: c1ccc2c(c1)-c1cccc3ccc4c(c13)c1c-2cccc1n4-c1cc2c3c(c1)-n1c4ccc5ccccc5c4c4c5ccccc5cc(c41)B3c1cc3cccc4c3c3c5c(cccc5n-2c13)-c1ccccc1-4
• InChI: InChI=1S/C70H36BN3/c1-3-17-42-37(13-1)29-31-56-62(42)65-43-18-4-2-14-39(43)33-52-69(65)74(56)59-36-41(72-54-27-11-25-50-46-21-7-5-19-44(46)48-23-9-15-38-30-32-57(72)66(60(38)48)63(50)54)35-58-68(59)71(52)53-34-40-16-10-24-49-45-20-6-8-22-47(45)51-26-12-28-55-64(51)67(61(40)49)70(53)73(55)58/h1-36H
• InChIKey: YLXNDKWIXBWFSB-UHFFFAOYSA-N
• XLogP: 16.03
• TPSA: 14.79 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 1
• Heavy Atoms: 74
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	929.89
LogP ≤ 5	16.03
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 24-(23-azahexacyclo[12.7.1.13,21.02,7.08,13.018,22]tricosa-1(21),2(7),3,5,8,10,12,14,16,18(22),19-undecaen-23-yl)-21,27-diaza-1-boratetradecacyclo[24.22.1.12,10.129,42.04,9.011,20.012,17.022,49.027,31.028,48.030,35.036,41.021,51.046,50]henpentaconta-2,4,6,8,10(51),11(20),12,14,16,18,22,24,26(49),28,30(35),31,33,36,38,40,42,44,46(50),47-tetracosaene?

The IUPAC name of 24-(23-azahexacyclo[12.7.1.13,21.02,7.08,13.018,22]tricosa-1(21),2(7),3,5,8,10,12,14,16,18(22),19-undecaen-23-yl)-21,27-diaza-1-boratetradecacyclo[24.22.1.12,10.129,42.04,9.011,20.012,17.022,49.027,31.028,48.030,35.036,41.021,51.046,50]henpentaconta-2,4,6,8,10(51),11(20),12,14,16,18,22,24,26(49),28,30(35),31,33,36,38,40,42,44,46(50),47-tetracosaene (CID 176825953) is 24-(23-azahexacyclo[12.7.1.13,21.02,7.08,13.018,22]tricosa-1(21),2(7),3,5,8,10,12,14,16,18(22),19-undecaen-23-yl)-21,27-diaza-1-boratetradecacyclo[24.22.1.12,10.129,42.04,9.011,20.012,17.022,49.027,31.028,48.030,35.036,41.021,51.046,50]henpentaconta-2,4,6,8,10(51),11(20),12,14,16,18,22,24,26(49),28,30(35),31,33,36,38,40,42,44,46(50),47-tetracosaene.

What is the SMILES notation for 24-(23-azahexacyclo[12.7.1.13,21.02,7.08,13.018,22]tricosa-1(21),2(7),3,5,8,10,12,14,16,18(22),19-undecaen-23-yl)-21,27-diaza-1-boratetradecacyclo[24.22.1.12,10.129,42.04,9.011,20.012,17.022,49.027,31.028,48.030,35.036,41.021,51.046,50]henpentaconta-2,4,6,8,10(51),11(20),12,14,16,18,22,24,26(49),28,30(35),31,33,36,38,40,42,44,46(50),47-tetracosaene?

The canonical SMILES for 24-(23-azahexacyclo[12.7.1.13,21.02,7.08,13.018,22]tricosa-1(21),2(7),3,5,8,10,12,14,16,18(22),19-undecaen-23-yl)-21,27-diaza-1-boratetradecacyclo[24.22.1.12,10.129,42.04,9.011,20.012,17.022,49.027,31.028,48.030,35.036,41.021,51.046,50]henpentaconta-2,4,6,8,10(51),11(20),12,14,16,18,22,24,26(49),28,30(35),31,33,36,38,40,42,44,46(50),47-tetracosaene is c1ccc2c(c1)-c1cccc3ccc4c(c13)c1c-2cccc1n4-c1cc2c3c(c1)-n1c4ccc5ccccc5c4c4c5ccccc5cc(c41)B3c1cc3cccc4c3c3c5c(cccc5n-2c13)-c1ccccc1-4.

What is the InChIKey of 24-(23-azahexacyclo[12.7.1.13,21.02,7.08,13.018,22]tricosa-1(21),2(7),3,5,8,10,12,14,16,18(22),19-undecaen-23-yl)-21,27-diaza-1-boratetradecacyclo[24.22.1.12,10.129,42.04,9.011,20.012,17.022,49.027,31.028,48.030,35.036,41.021,51.046,50]henpentaconta-2,4,6,8,10(51),11(20),12,14,16,18,22,24,26(49),28,30(35),31,33,36,38,40,42,44,46(50),47-tetracosaene?

The InChIKey is YLXNDKWIXBWFSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C70H36BN3/c1-3-17-42-37(13-1)29-31-56-62(42)65-43-18-4-2-14-39(43)33-52-69(65)74(56)59-36-41(72-54-27-11-25-50-46-21-7-5-19-44(46)48-23-9-15-38-30-32-57(72)66(60(38)48)63(50)54)35-58-68(59)71(52)53-34-40-16-10-24-49-45-20-6-8-22-47(45)51-26-12-28-55-64(51)67(61(40)49)70(53)73(55)58/h1-36H.

What are the key properties of 24-(23-azahexacyclo[12.7.1.13,21.02,7.08,13.018,22]tricosa-1(21),2(7),3,5,8,10,12,14,16,18(22),19-undecaen-23-yl)-21,27-diaza-1-boratetradecacyclo[24.22.1.12,10.129,42.04,9.011,20.012,17.022,49.027,31.028,48.030,35.036,41.021,51.046,50]henpentaconta-2,4,6,8,10(51),11(20),12,14,16,18,22,24,26(49),28,30(35),31,33,36,38,40,42,44,46(50),47-tetracosaene?

24-(23-azahexacyclo[12.7.1.13,21.02,7.08,13.018,22]tricosa-1(21),2(7),3,5,8,10,12,14,16,18(22),19-undecaen-23-yl)-21,27-diaza-1-boratetradecacyclo[24.22.1.12,10.129,42.04,9.011,20.012,17.022,49.027,31.028,48.030,35.036,41.021,51.046,50]henpentaconta-2,4,6,8,10(51),11(20),12,14,16,18,22,24,26(49),28,30(35),31,33,36,38,40,42,44,46(50),47-tetracosaene has a molecular weight of 929.89 g/mol, XLogP of 16.03, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 24-(23-azahexacyclo[12.7.1.13,21.02,7.08,13.018,22]tricosa-1(21),2(7),3,5,8,10,12,14,16,18(22),19-undecaen-23-yl)-21,27-diaza-1-boratetradecacyclo[24.22.1.12,10.129,42.04,9.011,20.012,17.022,49.027,31.028,48.030,35.036,41.021,51.046,50]henpentaconta-2,4,6,8,10(51),11(20),12,14,16,18,22,24,26(49),28,30(35),31,33,36,38,40,42,44,46(50),47-tetracosaene is sourced from PubChem (CID 176825953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).