12,18,29,35-tetraphenyl-1,12,18,29,35-pentaza-5,42-diboratridecacyclo[24.20.1.15,13.130,34.02,21.04,19.06,11.022,47.027,46.028,43.036,41.017,49.042,48]nonatetraconta-2(21),3,6,8,10,13(49),14,16,19,22(47),23,25,27(46),28(43),30,32,34(48),36,38,40,44-henicosaene

C66H41B2N5 — CID 167377940

About 12,18,29,35-tetraphenyl-1,12,18,29,35-pentaza-5,42-diboratridecacyclo[24.20.1.15,13.130,34.02,21.04,19.06,11.022,47.027,46.028,43.036,41.017,49.042,48]nonatetraconta-2(21),3,6,8,10,13(49),14,16,19,22(47),23,25,27(46),28(43),30,32,34(48),36,38,40,44-henicosaene

12,18,29,35-tetraphenyl-1,12,18,29,35-pentaza-5,42-diboratridecacyclo[24.20.1.15,13.130,34.02,21.04,19.06,11.022,47.027,46.028,43.036,41.017,49.042,48]nonatetraconta-2(21),3,6,8,10,13(49),14,16,19,22(47),23,25,27(46),28(43),30,32,34(48),36,38,40,44-henicosaene (PubChem CID 167377940) has the molecular formula C66H41B2N5 and a molecular weight of 925.71 g/mol. Its IUPAC name is 12,18,29,35-tetraphenyl-1,12,18,29,35-pentaza-5,42-diboratridecacyclo[24.20.1.15,13.130,34.02,21.04,19.06,11.022,47.027,46.028,43.036,41.017,49.042,48]nonatetraconta-2(21),3,6,8,10,13(49),14,16,19,22(47),23,25,27(46),28(43),30,32,34(48),36,38,40,44-henicosaene.

Molecular Properties

• Compound Name: 12,18,29,35-tetraphenyl-1,12,18,29,35-pentaza-5,42-diboratridecacyclo[24.20.1.15,13.130,34.02,21.04,19.06,11.022,47.027,46.028,43.036,41.017,49.042,48]nonatetraconta-2(21),3,6,8,10,13(49),14,16,19,22(47),23,25,27(46),28(43),30,32,34(48),36,38,40,44-henicosaene
• PubChem CID: 167377940
• Molecular Formula: C66H41B2N5
• Molecular Weight: 925.71 g/mol
• Exact Mass: 925.35
• IUPAC Name: 12,18,29,35-tetraphenyl-1,12,18,29,35-pentaza-5,42-diboratridecacyclo[24.20.1.15,13.130,34.02,21.04,19.06,11.022,47.027,46.028,43.036,41.017,49.042,48]nonatetraconta-2(21),3,6,8,10,13(49),14,16,19,22(47),23,25,27(46),28(43),30,32,34(48),36,38,40,44-henicosaene
• SMILES: c1ccc(N2c3ccccc3B3c4cc5c(cc4N(c4ccccc4)c4cccc2c43)c2cccc3c4c6c(ccc4n5c23)B2c3ccccc3N(c3ccccc3)c3cccc(c32)N6c2ccccc2)cc1
• InChI: InChI=1S/C66H41B2N5/c1-5-20-42(21-6-1)69-53-32-15-13-30-49(53)67-51-38-39-55-62(66(51)72(45-26-11-4-12-27-45)59-37-19-35-57(69)64(59)67)47-29-17-28-46-48-40-61-52(41-60(48)73(55)65(46)47)68-50-31-14-16-33-54(50)70(43-22-7-2-8-23-43)56-34-18-36-58(63(56)68)71(61)44-24-9-3-10-25-44/h1-41H
• InChIKey: KLERLMBTUWVBBI-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 12,18,29,35-tetraphenyl-1,12,18,29,35-pentaza-5,42-diboratridecacyclo[24.20.1.15,13.130,34.02,21.04,19.06,11.022,47.027,46.028,43.036,41.017,49.042,48]nonatetraconta-2(21),3,6,8,10,13(49),14,16,19,22(47),23,25,27(46),28(43),30,32,34(48),36,38,40,44-henicosaene?

The IUPAC name of 12,18,29,35-tetraphenyl-1,12,18,29,35-pentaza-5,42-diboratridecacyclo[24.20.1.15,13.130,34.02,21.04,19.06,11.022,47.027,46.028,43.036,41.017,49.042,48]nonatetraconta-2(21),3,6,8,10,13(49),14,16,19,22(47),23,25,27(46),28(43),30,32,34(48),36,38,40,44-henicosaene (CID 167377940) is 12,18,29,35-tetraphenyl-1,12,18,29,35-pentaza-5,42-diboratridecacyclo[24.20.1.15,13.130,34.02,21.04,19.06,11.022,47.027,46.028,43.036,41.017,49.042,48]nonatetraconta-2(21),3,6,8,10,13(49),14,16,19,22(47),23,25,27(46),28(43),30,32,34(48),36,38,40,44-henicosaene.

What is the SMILES notation for 12,18,29,35-tetraphenyl-1,12,18,29,35-pentaza-5,42-diboratridecacyclo[24.20.1.15,13.130,34.02,21.04,19.06,11.022,47.027,46.028,43.036,41.017,49.042,48]nonatetraconta-2(21),3,6,8,10,13(49),14,16,19,22(47),23,25,27(46),28(43),30,32,34(48),36,38,40,44-henicosaene?

The canonical SMILES for 12,18,29,35-tetraphenyl-1,12,18,29,35-pentaza-5,42-diboratridecacyclo[24.20.1.15,13.130,34.02,21.04,19.06,11.022,47.027,46.028,43.036,41.017,49.042,48]nonatetraconta-2(21),3,6,8,10,13(49),14,16,19,22(47),23,25,27(46),28(43),30,32,34(48),36,38,40,44-henicosaene is c1ccc(N2c3ccccc3B3c4cc5c(cc4N(c4ccccc4)c4cccc2c43)c2cccc3c4c6c(ccc4n5c23)B2c3ccccc3N(c3ccccc3)c3cccc(c32)N6c2ccccc2)cc1.

What is the InChIKey of 12,18,29,35-tetraphenyl-1,12,18,29,35-pentaza-5,42-diboratridecacyclo[24.20.1.15,13.130,34.02,21.04,19.06,11.022,47.027,46.028,43.036,41.017,49.042,48]nonatetraconta-2(21),3,6,8,10,13(49),14,16,19,22(47),23,25,27(46),28(43),30,32,34(48),36,38,40,44-henicosaene?

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

What are the key properties of 12,18,29,35-tetraphenyl-1,12,18,29,35-pentaza-5,42-diboratridecacyclo[24.20.1.15,13.130,34.02,21.04,19.06,11.022,47.027,46.028,43.036,41.017,49.042,48]nonatetraconta-2(21),3,6,8,10,13(49),14,16,19,22(47),23,25,27(46),28(43),30,32,34(48),36,38,40,44-henicosaene?

12,18,29,35-tetraphenyl-1,12,18,29,35-pentaza-5,42-diboratridecacyclo[24.20.1.15,13.130,34.02,21.04,19.06,11.022,47.027,46.028,43.036,41.017,49.042,48]nonatetraconta-2(21),3,6,8,10,13(49),14,16,19,22(47),23,25,27(46),28(43),30,32,34(48),36,38,40,44-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 12,18,29,35-tetraphenyl-1,12,18,29,35-pentaza-5,42-diboratridecacyclo[24.20.1.15,13.130,34.02,21.04,19.06,11.022,47.027,46.028,43.036,41.017,49.042,48]nonatetraconta-2(21),3,6,8,10,13(49),14,16,19,22(47),23,25,27(46),28(43),30,32,34(48),36,38,40,44-henicosaene is sourced from PubChem (CID 167377940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).