39-carbazol-9-yl-2,36-diaza-24-boradodecacyclo[22.16.1.14,17.125,29.02,6.03,23.05,10.011,16.030,35.037,41.021,43.036,42]tritetraconta-1(40),3,5(10),6,8,11,13,15,17,19,21(43),22,25(42),26,28,30,32,34,37(41),38-icosaene

C52H28BN3 — CID 176826204

About 39-carbazol-9-yl-2,36-diaza-24-boradodecacyclo[22.16.1.14,17.125,29.02,6.03,23.05,10.011,16.030,35.037,41.021,43.036,42]tritetraconta-1(40),3,5(10),6,8,11,13,15,17,19,21(43),22,25(42),26,28,30,32,34,37(41),38-icosaene

39-carbazol-9-yl-2,36-diaza-24-boradodecacyclo[22.16.1.14,17.125,29.02,6.03,23.05,10.011,16.030,35.037,41.021,43.036,42]tritetraconta-1(40),3,5(10),6,8,11,13,15,17,19,21(43),22,25(42),26,28,30,32,34,37(41),38-icosaene (PubChem CID 176826204) has the molecular formula C52H28BN3 and a molecular weight of 705.63 g/mol. Its IUPAC name is 39-carbazol-9-yl-2,36-diaza-24-boradodecacyclo[22.16.1.14,17.125,29.02,6.03,23.05,10.011,16.030,35.037,41.021,43.036,42]tritetraconta-1(40),3,5(10),6,8,11,13,15,17,19,21(43),22,25(42),26,28,30,32,34,37(41),38-icosaene.

Molecular Properties

• Compound Name: 39-carbazol-9-yl-2,36-diaza-24-boradodecacyclo[22.16.1.14,17.125,29.02,6.03,23.05,10.011,16.030,35.037,41.021,43.036,42]tritetraconta-1(40),3,5(10),6,8,11,13,15,17,19,21(43),22,25(42),26,28,30,32,34,37(41),38-icosaene
• PubChem CID: 176826204
• Molecular Formula: C52H28BN3
• Molecular Weight: 705.63 g/mol
• Exact Mass: 705.24
• IUPAC Name: 39-carbazol-9-yl-2,36-diaza-24-boradodecacyclo[22.16.1.14,17.125,29.02,6.03,23.05,10.011,16.030,35.037,41.021,43.036,42]tritetraconta-1(40),3,5(10),6,8,11,13,15,17,19,21(43),22,25(42),26,28,30,32,34,37(41),38-icosaene
• SMILES: c1ccc2c(c1)-c1cccc3cc4c5c(c13)c1c-2cccc1n5-c1cc(-n2c3ccccc3c3ccccc32)cc2c1B4c1cccc3c4ccccc4n-2c13
• InChI: InChI=1S/C52H28BN3/c1-2-14-32-31(13-1)36-18-9-12-29-26-40-52-49(47(29)36)48-37(32)19-11-25-44(48)56(52)46-28-30(54-41-22-6-3-15-33(41)34-16-4-7-23-42(34)54)27-45-50(46)53(40)39-21-10-20-38-35-17-5-8-24-43(35)55(45)51(38)39/h1-28H
• InChIKey: RNLAGMXWFITWRJ-UHFFFAOYSA-N
• XLogP: 10.92
• TPSA: 14.79 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 1
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	705.63
LogP ≤ 5	10.92
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 39-carbazol-9-yl-2,36-diaza-24-boradodecacyclo[22.16.1.14,17.125,29.02,6.03,23.05,10.011,16.030,35.037,41.021,43.036,42]tritetraconta-1(40),3,5(10),6,8,11,13,15,17,19,21(43),22,25(42),26,28,30,32,34,37(41),38-icosaene?

The IUPAC name of 39-carbazol-9-yl-2,36-diaza-24-boradodecacyclo[22.16.1.14,17.125,29.02,6.03,23.05,10.011,16.030,35.037,41.021,43.036,42]tritetraconta-1(40),3,5(10),6,8,11,13,15,17,19,21(43),22,25(42),26,28,30,32,34,37(41),38-icosaene (CID 176826204) is 39-carbazol-9-yl-2,36-diaza-24-boradodecacyclo[22.16.1.14,17.125,29.02,6.03,23.05,10.011,16.030,35.037,41.021,43.036,42]tritetraconta-1(40),3,5(10),6,8,11,13,15,17,19,21(43),22,25(42),26,28,30,32,34,37(41),38-icosaene.

What is the SMILES notation for 39-carbazol-9-yl-2,36-diaza-24-boradodecacyclo[22.16.1.14,17.125,29.02,6.03,23.05,10.011,16.030,35.037,41.021,43.036,42]tritetraconta-1(40),3,5(10),6,8,11,13,15,17,19,21(43),22,25(42),26,28,30,32,34,37(41),38-icosaene?

The canonical SMILES for 39-carbazol-9-yl-2,36-diaza-24-boradodecacyclo[22.16.1.14,17.125,29.02,6.03,23.05,10.011,16.030,35.037,41.021,43.036,42]tritetraconta-1(40),3,5(10),6,8,11,13,15,17,19,21(43),22,25(42),26,28,30,32,34,37(41),38-icosaene is c1ccc2c(c1)-c1cccc3cc4c5c(c13)c1c-2cccc1n5-c1cc(-n2c3ccccc3c3ccccc32)cc2c1B4c1cccc3c4ccccc4n-2c13.

What is the InChIKey of 39-carbazol-9-yl-2,36-diaza-24-boradodecacyclo[22.16.1.14,17.125,29.02,6.03,23.05,10.011,16.030,35.037,41.021,43.036,42]tritetraconta-1(40),3,5(10),6,8,11,13,15,17,19,21(43),22,25(42),26,28,30,32,34,37(41),38-icosaene?

The InChIKey is RNLAGMXWFITWRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C52H28BN3/c1-2-14-32-31(13-1)36-18-9-12-29-26-40-52-49(47(29)36)48-37(32)19-11-25-44(48)56(52)46-28-30(54-41-22-6-3-15-33(41)34-16-4-7-23-42(34)54)27-45-50(46)53(40)39-21-10-20-38-35-17-5-8-24-43(35)55(45)51(38)39/h1-28H.

What are the key properties of 39-carbazol-9-yl-2,36-diaza-24-boradodecacyclo[22.16.1.14,17.125,29.02,6.03,23.05,10.011,16.030,35.037,41.021,43.036,42]tritetraconta-1(40),3,5(10),6,8,11,13,15,17,19,21(43),22,25(42),26,28,30,32,34,37(41),38-icosaene?

39-carbazol-9-yl-2,36-diaza-24-boradodecacyclo[22.16.1.14,17.125,29.02,6.03,23.05,10.011,16.030,35.037,41.021,43.036,42]tritetraconta-1(40),3,5(10),6,8,11,13,15,17,19,21(43),22,25(42),26,28,30,32,34,37(41),38-icosaene has a molecular weight of 705.63 g/mol, XLogP of 10.92, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 39-carbazol-9-yl-2,36-diaza-24-boradodecacyclo[22.16.1.14,17.125,29.02,6.03,23.05,10.011,16.030,35.037,41.021,43.036,42]tritetraconta-1(40),3,5(10),6,8,11,13,15,17,19,21(43),22,25(42),26,28,30,32,34,37(41),38-icosaene is sourced from PubChem (CID 176826204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).