24-(6-phenylquinolin-3-yl)-21,27-diaza-1-boratridecacyclo[24.20.1.12,10.127,38.04,9.011,20.012,17.022,47.028,37.031,36.039,44.021,49.046,48]nonatetraconta-2,4,6,8,10(49),11(20),12,14,16,18,22,24,26(47),28(37),29,31,33,35,38(48),39,41,43,45-tricosaene

C61H34BN3 — CID 177106861

About 24-(6-phenylquinolin-3-yl)-21,27-diaza-1-boratridecacyclo[24.20.1.12,10.127,38.04,9.011,20.012,17.022,47.028,37.031,36.039,44.021,49.046,48]nonatetraconta-2,4,6,8,10(49),11(20),12,14,16,18,22,24,26(47),28(37),29,31,33,35,38(48),39,41,43,45-tricosaene

24-(6-phenylquinolin-3-yl)-21,27-diaza-1-boratridecacyclo[24.20.1.12,10.127,38.04,9.011,20.012,17.022,47.028,37.031,36.039,44.021,49.046,48]nonatetraconta-2,4,6,8,10(49),11(20),12,14,16,18,22,24,26(47),28(37),29,31,33,35,38(48),39,41,43,45-tricosaene (PubChem CID 177106861) has the molecular formula C61H34BN3 and a molecular weight of 819.78 g/mol. Its IUPAC name is 24-(6-phenylquinolin-3-yl)-21,27-diaza-1-boratridecacyclo[24.20.1.12,10.127,38.04,9.011,20.012,17.022,47.028,37.031,36.039,44.021,49.046,48]nonatetraconta-2,4,6,8,10(49),11(20),12,14,16,18,22,24,26(47),28(37),29,31,33,35,38(48),39,41,43,45-tricosaene.

Molecular Properties

• Compound Name: 24-(6-phenylquinolin-3-yl)-21,27-diaza-1-boratridecacyclo[24.20.1.12,10.127,38.04,9.011,20.012,17.022,47.028,37.031,36.039,44.021,49.046,48]nonatetraconta-2,4,6,8,10(49),11(20),12,14,16,18,22,24,26(47),28(37),29,31,33,35,38(48),39,41,43,45-tricosaene
• PubChem CID: 177106861
• Molecular Formula: C61H34BN3
• Molecular Weight: 819.78 g/mol
• Exact Mass: 819.28
• IUPAC Name: 24-(6-phenylquinolin-3-yl)-21,27-diaza-1-boratridecacyclo[24.20.1.12,10.127,38.04,9.011,20.012,17.022,47.028,37.031,36.039,44.021,49.046,48]nonatetraconta-2,4,6,8,10(49),11(20),12,14,16,18,22,24,26(47),28(37),29,31,33,35,38(48),39,41,43,45-tricosaene
• SMILES: c1ccc(-c2ccc3ncc(-c4cc5c6c(c4)-n4c7ccc8ccccc8c7c7c8ccccc8cc(c74)B6c4cc6ccccc6c6c7c8ccccc8ccc7n-5c46)cc3c2)cc1
• InChI: InChI=1S/C61H34BN3/c1-2-12-35(13-3-1)38-22-25-50-42(28-38)29-43(34-63-50)41-32-53-59-54(33-41)65-52-27-24-37-15-5-9-19-45(37)56(52)58-47-21-11-7-17-40(47)31-49(61(58)65)62(59)48-30-39-16-6-10-20-46(39)57-55-44-18-8-4-14-36(44)23-26-51(55)64(53)60(48)57/h1-34H
• InChIKey: POLVVBURNFPRCE-UHFFFAOYSA-N
• XLogP: 13.52
• TPSA: 22.75 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 2
• Heavy Atoms: 65
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	819.78
LogP ≤ 5	13.52
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-(6-phenylquinolin-3-yl)-21,27-diaza-1-boratridecacyclo[24.20.1.12,10.127,38.04,9.011,20.012,17.022,47.028,37.031,36.039,44.021,49.046,48]nonatetraconta-2,4,6,8,10(49),11(20),12,14,16,18,22,24,26(47),28(37),29,31,33,35,38(48),39,41,43,45-tricosaene?

The IUPAC name of 24-(6-phenylquinolin-3-yl)-21,27-diaza-1-boratridecacyclo[24.20.1.12,10.127,38.04,9.011,20.012,17.022,47.028,37.031,36.039,44.021,49.046,48]nonatetraconta-2,4,6,8,10(49),11(20),12,14,16,18,22,24,26(47),28(37),29,31,33,35,38(48),39,41,43,45-tricosaene (CID 177106861) is 24-(6-phenylquinolin-3-yl)-21,27-diaza-1-boratridecacyclo[24.20.1.12,10.127,38.04,9.011,20.012,17.022,47.028,37.031,36.039,44.021,49.046,48]nonatetraconta-2,4,6,8,10(49),11(20),12,14,16,18,22,24,26(47),28(37),29,31,33,35,38(48),39,41,43,45-tricosaene.

What is the SMILES notation for 24-(6-phenylquinolin-3-yl)-21,27-diaza-1-boratridecacyclo[24.20.1.12,10.127,38.04,9.011,20.012,17.022,47.028,37.031,36.039,44.021,49.046,48]nonatetraconta-2,4,6,8,10(49),11(20),12,14,16,18,22,24,26(47),28(37),29,31,33,35,38(48),39,41,43,45-tricosaene?

The canonical SMILES for 24-(6-phenylquinolin-3-yl)-21,27-diaza-1-boratridecacyclo[24.20.1.12,10.127,38.04,9.011,20.012,17.022,47.028,37.031,36.039,44.021,49.046,48]nonatetraconta-2,4,6,8,10(49),11(20),12,14,16,18,22,24,26(47),28(37),29,31,33,35,38(48),39,41,43,45-tricosaene is c1ccc(-c2ccc3ncc(-c4cc5c6c(c4)-n4c7ccc8ccccc8c7c7c8ccccc8cc(c74)B6c4cc6ccccc6c6c7c8ccccc8ccc7n-5c46)cc3c2)cc1.

What is the InChIKey of 24-(6-phenylquinolin-3-yl)-21,27-diaza-1-boratridecacyclo[24.20.1.12,10.127,38.04,9.011,20.012,17.022,47.028,37.031,36.039,44.021,49.046,48]nonatetraconta-2,4,6,8,10(49),11(20),12,14,16,18,22,24,26(47),28(37),29,31,33,35,38(48),39,41,43,45-tricosaene?

The InChIKey is POLVVBURNFPRCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C61H34BN3/c1-2-12-35(13-3-1)38-22-25-50-42(28-38)29-43(34-63-50)41-32-53-59-54(33-41)65-52-27-24-37-15-5-9-19-45(37)56(52)58-47-21-11-7-17-40(47)31-49(61(58)65)62(59)48-30-39-16-6-10-20-46(39)57-55-44-18-8-4-14-36(44)23-26-51(55)64(53)60(48)57/h1-34H.

What are the key properties of 24-(6-phenylquinolin-3-yl)-21,27-diaza-1-boratridecacyclo[24.20.1.12,10.127,38.04,9.011,20.012,17.022,47.028,37.031,36.039,44.021,49.046,48]nonatetraconta-2,4,6,8,10(49),11(20),12,14,16,18,22,24,26(47),28(37),29,31,33,35,38(48),39,41,43,45-tricosaene?

24-(6-phenylquinolin-3-yl)-21,27-diaza-1-boratridecacyclo[24.20.1.12,10.127,38.04,9.011,20.012,17.022,47.028,37.031,36.039,44.021,49.046,48]nonatetraconta-2,4,6,8,10(49),11(20),12,14,16,18,22,24,26(47),28(37),29,31,33,35,38(48),39,41,43,45-tricosaene has a molecular weight of 819.78 g/mol, XLogP of 13.52, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 24-(6-phenylquinolin-3-yl)-21,27-diaza-1-boratridecacyclo[24.20.1.12,10.127,38.04,9.011,20.012,17.022,47.028,37.031,36.039,44.021,49.046,48]nonatetraconta-2,4,6,8,10(49),11(20),12,14,16,18,22,24,26(47),28(37),29,31,33,35,38(48),39,41,43,45-tricosaene is sourced from PubChem (CID 177106861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).