39-(3,6-diphenylcarbazol-9-yl)-27,32-diphenyl-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(41),3,5(10),6,8,11,13,15,17,19,21(43),22,25,27,29(42),30(35),31,33,37,39-icosaene

C76H44BN3 — CID 176825965

About 39-(3,6-diphenylcarbazol-9-yl)-27,32-diphenyl-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(41),3,5(10),6,8,11,13,15,17,19,21(43),22,25,27,29(42),30(35),31,33,37,39-icosaene

39-(3,6-diphenylcarbazol-9-yl)-27,32-diphenyl-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(41),3,5(10),6,8,11,13,15,17,19,21(43),22,25,27,29(42),30(35),31,33,37,39-icosaene (PubChem CID 176825965) has the molecular formula C76H44BN3 and a molecular weight of 1010.02 g/mol. Its IUPAC name is 39-(3,6-diphenylcarbazol-9-yl)-27,32-diphenyl-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(41),3,5(10),6,8,11,13,15,17,19,21(43),22,25,27,29(42),30(35),31,33,37,39-icosaene.

Molecular Properties

• Compound Name: 39-(3,6-diphenylcarbazol-9-yl)-27,32-diphenyl-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(41),3,5(10),6,8,11,13,15,17,19,21(43),22,25,27,29(42),30(35),31,33,37,39-icosaene
• PubChem CID: 176825965
• Molecular Formula: C76H44BN3
• Molecular Weight: 1010.02 g/mol
• Exact Mass: 1009.36
• IUPAC Name: 39-(3,6-diphenylcarbazol-9-yl)-27,32-diphenyl-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(41),3,5(10),6,8,11,13,15,17,19,21(43),22,25,27,29(42),30(35),31,33,37,39-icosaene
• SMILES: c1ccc(-c2ccc3c(c2)c2cc(-c4ccccc4)ccc2n3-c2cc3c4c(c2)-n2c5cccc6c5c5c7c(cccc7cc(c52)B4c2cc(-c4ccccc4)cc4c5cc(-c7ccccc7)ccc5n-3c24)-c2ccccc2-6)cc1
• InChI: InChI=1S/C76H44BN3/c1-5-17-45(18-6-1)49-31-34-65-59(37-49)60-38-50(46-19-7-2-8-20-46)32-35-66(60)78(65)54-43-69-74-70(44-54)80-68-30-16-29-58-56-27-14-13-26-55(56)57-28-15-25-52-41-64(76(80)73(71(52)57)72(58)68)77(74)63-42-53(48-23-11-4-12-24-48)40-62-61-39-51(47-21-9-3-10-22-47)33-36-67(61)79(69)75(62)63/h1-44H
• InChIKey: OHXYWVLOVLYSHF-UHFFFAOYSA-N
• XLogP: 17.59
• TPSA: 14.79 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 5
• Heavy Atoms: 80
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1010.02
LogP ≤ 5	17.59
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-(3,6-diphenylcarbazol-9-yl)-27,32-diphenyl-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(41),3,5(10),6,8,11,13,15,17,19,21(43),22,25,27,29(42),30(35),31,33,37,39-icosaene?

The IUPAC name of 39-(3,6-diphenylcarbazol-9-yl)-27,32-diphenyl-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(41),3,5(10),6,8,11,13,15,17,19,21(43),22,25,27,29(42),30(35),31,33,37,39-icosaene (CID 176825965) is 39-(3,6-diphenylcarbazol-9-yl)-27,32-diphenyl-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(41),3,5(10),6,8,11,13,15,17,19,21(43),22,25,27,29(42),30(35),31,33,37,39-icosaene.

What is the SMILES notation for 39-(3,6-diphenylcarbazol-9-yl)-27,32-diphenyl-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(41),3,5(10),6,8,11,13,15,17,19,21(43),22,25,27,29(42),30(35),31,33,37,39-icosaene?

The canonical SMILES for 39-(3,6-diphenylcarbazol-9-yl)-27,32-diphenyl-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(41),3,5(10),6,8,11,13,15,17,19,21(43),22,25,27,29(42),30(35),31,33,37,39-icosaene is c1ccc(-c2ccc3c(c2)c2cc(-c4ccccc4)ccc2n3-c2cc3c4c(c2)-n2c5cccc6c5c5c7c(cccc7cc(c52)B4c2cc(-c4ccccc4)cc4c5cc(-c7ccccc7)ccc5n-3c24)-c2ccccc2-6)cc1.

What is the InChIKey of 39-(3,6-diphenylcarbazol-9-yl)-27,32-diphenyl-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(41),3,5(10),6,8,11,13,15,17,19,21(43),22,25,27,29(42),30(35),31,33,37,39-icosaene?

The InChIKey is OHXYWVLOVLYSHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C76H44BN3/c1-5-17-45(18-6-1)49-31-34-65-59(37-49)60-38-50(46-19-7-2-8-20-46)32-35-66(60)78(65)54-43-69-74-70(44-54)80-68-30-16-29-58-56-27-14-13-26-55(56)57-28-15-25-52-41-64(76(80)73(71(52)57)72(58)68)77(74)63-42-53(48-23-11-4-12-24-48)40-62-61-39-51(47-21-9-3-10-22-47)33-36-67(61)79(69)75(62)63/h1-44H.

What are the key properties of 39-(3,6-diphenylcarbazol-9-yl)-27,32-diphenyl-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(41),3,5(10),6,8,11,13,15,17,19,21(43),22,25,27,29(42),30(35),31,33,37,39-icosaene?

39-(3,6-diphenylcarbazol-9-yl)-27,32-diphenyl-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(41),3,5(10),6,8,11,13,15,17,19,21(43),22,25,27,29(42),30(35),31,33,37,39-icosaene has a molecular weight of 1010.02 g/mol, XLogP of 17.59, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 39-(3,6-diphenylcarbazol-9-yl)-27,32-diphenyl-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(41),3,5(10),6,8,11,13,15,17,19,21(43),22,25,27,29(42),30(35),31,33,37,39-icosaene is sourced from PubChem (CID 176825965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).