13,19,36,42-tetraphenyl-1,13,19,36,42-pentaza-6,29-diboratridecacyclo[24.20.1.16,14.129,37.02,21.05,20.07,12.022,47.027,46.028,43.030,35.018,49.041,48]nonatetraconta-2(21),3,5(20),7,9,11,14(49),15,17,22,24,26(47),27(46),28(43),30,32,34,37(48),38,40,44-henicosaene

C66H41B2N5 — CID 167377989

About 13,19,36,42-tetraphenyl-1,13,19,36,42-pentaza-6,29-diboratridecacyclo[24.20.1.16,14.129,37.02,21.05,20.07,12.022,47.027,46.028,43.030,35.018,49.041,48]nonatetraconta-2(21),3,5(20),7,9,11,14(49),15,17,22,24,26(47),27(46),28(43),30,32,34,37(48),38,40,44-henicosaene

13,19,36,42-tetraphenyl-1,13,19,36,42-pentaza-6,29-diboratridecacyclo[24.20.1.16,14.129,37.02,21.05,20.07,12.022,47.027,46.028,43.030,35.018,49.041,48]nonatetraconta-2(21),3,5(20),7,9,11,14(49),15,17,22,24,26(47),27(46),28(43),30,32,34,37(48),38,40,44-henicosaene (PubChem CID 167377989) has the molecular formula C66H41B2N5 and a molecular weight of 925.71 g/mol. Its IUPAC name is 13,19,36,42-tetraphenyl-1,13,19,36,42-pentaza-6,29-diboratridecacyclo[24.20.1.16,14.129,37.02,21.05,20.07,12.022,47.027,46.028,43.030,35.018,49.041,48]nonatetraconta-2(21),3,5(20),7,9,11,14(49),15,17,22,24,26(47),27(46),28(43),30,32,34,37(48),38,40,44-henicosaene.

Molecular Properties

• Compound Name: 13,19,36,42-tetraphenyl-1,13,19,36,42-pentaza-6,29-diboratridecacyclo[24.20.1.16,14.129,37.02,21.05,20.07,12.022,47.027,46.028,43.030,35.018,49.041,48]nonatetraconta-2(21),3,5(20),7,9,11,14(49),15,17,22,24,26(47),27(46),28(43),30,32,34,37(48),38,40,44-henicosaene
• PubChem CID: 167377989
• Molecular Formula: C66H41B2N5
• Molecular Weight: 925.71 g/mol
• Exact Mass: 925.35
• IUPAC Name: 13,19,36,42-tetraphenyl-1,13,19,36,42-pentaza-6,29-diboratridecacyclo[24.20.1.16,14.129,37.02,21.05,20.07,12.022,47.027,46.028,43.030,35.018,49.041,48]nonatetraconta-2(21),3,5(20),7,9,11,14(49),15,17,22,24,26(47),27(46),28(43),30,32,34,37(48),38,40,44-henicosaene
• SMILES: c1ccc(N2c3ccccc3B3c4c2cccc4N(c2ccccc2)c2ccc4c(c23)c2cccc3c5c6c(ccc5n4c23)B2c3ccccc3N(c3ccccc3)c3cccc(c32)N6c2ccccc2)cc1
• InChI: InChI=1S/C66H41B2N5/c1-5-20-42(21-6-1)69-51-32-15-13-30-48(51)67-50-38-39-54-61(66(50)72(45-26-11-4-12-27-45)58-37-19-34-55(69)62(58)67)47-29-17-28-46-60-53(73(54)65(46)47)40-41-59-64(60)68-49-31-14-16-33-52(49)70(43-22-7-2-8-23-43)56-35-18-36-57(63(56)68)71(59)44-24-9-3-10-25-44/h1-41H
• InChIKey: ONAWEPHAMIJJML-UHFFFAOYSA-N
• XLogP: 13.00
• TPSA: 17.37 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 73
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	925.71
LogP ≤ 5	13.00
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 13,19,36,42-tetraphenyl-1,13,19,36,42-pentaza-6,29-diboratridecacyclo[24.20.1.16,14.129,37.02,21.05,20.07,12.022,47.027,46.028,43.030,35.018,49.041,48]nonatetraconta-2(21),3,5(20),7,9,11,14(49),15,17,22,24,26(47),27(46),28(43),30,32,34,37(48),38,40,44-henicosaene?

The IUPAC name of 13,19,36,42-tetraphenyl-1,13,19,36,42-pentaza-6,29-diboratridecacyclo[24.20.1.16,14.129,37.02,21.05,20.07,12.022,47.027,46.028,43.030,35.018,49.041,48]nonatetraconta-2(21),3,5(20),7,9,11,14(49),15,17,22,24,26(47),27(46),28(43),30,32,34,37(48),38,40,44-henicosaene (CID 167377989) is 13,19,36,42-tetraphenyl-1,13,19,36,42-pentaza-6,29-diboratridecacyclo[24.20.1.16,14.129,37.02,21.05,20.07,12.022,47.027,46.028,43.030,35.018,49.041,48]nonatetraconta-2(21),3,5(20),7,9,11,14(49),15,17,22,24,26(47),27(46),28(43),30,32,34,37(48),38,40,44-henicosaene.

What is the SMILES notation for 13,19,36,42-tetraphenyl-1,13,19,36,42-pentaza-6,29-diboratridecacyclo[24.20.1.16,14.129,37.02,21.05,20.07,12.022,47.027,46.028,43.030,35.018,49.041,48]nonatetraconta-2(21),3,5(20),7,9,11,14(49),15,17,22,24,26(47),27(46),28(43),30,32,34,37(48),38,40,44-henicosaene?

The canonical SMILES for 13,19,36,42-tetraphenyl-1,13,19,36,42-pentaza-6,29-diboratridecacyclo[24.20.1.16,14.129,37.02,21.05,20.07,12.022,47.027,46.028,43.030,35.018,49.041,48]nonatetraconta-2(21),3,5(20),7,9,11,14(49),15,17,22,24,26(47),27(46),28(43),30,32,34,37(48),38,40,44-henicosaene is c1ccc(N2c3ccccc3B3c4c2cccc4N(c2ccccc2)c2ccc4c(c23)c2cccc3c5c6c(ccc5n4c23)B2c3ccccc3N(c3ccccc3)c3cccc(c32)N6c2ccccc2)cc1.

What is the InChIKey of 13,19,36,42-tetraphenyl-1,13,19,36,42-pentaza-6,29-diboratridecacyclo[24.20.1.16,14.129,37.02,21.05,20.07,12.022,47.027,46.028,43.030,35.018,49.041,48]nonatetraconta-2(21),3,5(20),7,9,11,14(49),15,17,22,24,26(47),27(46),28(43),30,32,34,37(48),38,40,44-henicosaene?

The InChIKey is ONAWEPHAMIJJML-UHFFFAOYSA-N. The full InChI is InChI=1S/C66H41B2N5/c1-5-20-42(21-6-1)69-51-32-15-13-30-48(51)67-50-38-39-54-61(66(50)72(45-26-11-4-12-27-45)58-37-19-34-55(69)62(58)67)47-29-17-28-46-60-53(73(54)65(46)47)40-41-59-64(60)68-49-31-14-16-33-52(49)70(43-22-7-2-8-23-43)56-35-18-36-57(63(56)68)71(59)44-24-9-3-10-25-44/h1-41H.

What are the key properties of 13,19,36,42-tetraphenyl-1,13,19,36,42-pentaza-6,29-diboratridecacyclo[24.20.1.16,14.129,37.02,21.05,20.07,12.022,47.027,46.028,43.030,35.018,49.041,48]nonatetraconta-2(21),3,5(20),7,9,11,14(49),15,17,22,24,26(47),27(46),28(43),30,32,34,37(48),38,40,44-henicosaene?

13,19,36,42-tetraphenyl-1,13,19,36,42-pentaza-6,29-diboratridecacyclo[24.20.1.16,14.129,37.02,21.05,20.07,12.022,47.027,46.028,43.030,35.018,49.041,48]nonatetraconta-2(21),3,5(20),7,9,11,14(49),15,17,22,24,26(47),27(46),28(43),30,32,34,37(48),38,40,44-henicosaene has a molecular weight of 925.71 g/mol, XLogP of 13.00, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 13,19,36,42-tetraphenyl-1,13,19,36,42-pentaza-6,29-diboratridecacyclo[24.20.1.16,14.129,37.02,21.05,20.07,12.022,47.027,46.028,43.030,35.018,49.041,48]nonatetraconta-2(21),3,5(20),7,9,11,14(49),15,17,22,24,26(47),27(46),28(43),30,32,34,37(48),38,40,44-henicosaene is sourced from PubChem (CID 167377989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).