6,12,26,32-tetraphenyl-6,26,32-triaza-1,12,19-triboradecacyclo[25.11.1.17,11.02,25.03,22.05,20.013,18.031,39.033,38.019,40]tetraconta-2(25),3(22),4,7,9,11(40),13,15,17,20,23,27,29,31(39),33,35,37-heptadecaene

C58H38B3N3 — CID 149424149

About 6,12,26,32-tetraphenyl-6,26,32-triaza-1,12,19-triboradecacyclo[25.11.1.17,11.02,25.03,22.05,20.013,18.031,39.033,38.019,40]tetraconta-2(25),3(22),4,7,9,11(40),13,15,17,20,23,27,29,31(39),33,35,37-heptadecaene

6,12,26,32-tetraphenyl-6,26,32-triaza-1,12,19-triboradecacyclo[25.11.1.17,11.02,25.03,22.05,20.013,18.031,39.033,38.019,40]tetraconta-2(25),3(22),4,7,9,11(40),13,15,17,20,23,27,29,31(39),33,35,37-heptadecaene (PubChem CID 149424149) has the molecular formula C58H38B3N3 and a molecular weight of 809.40 g/mol. Its IUPAC name is 6,12,26,32-tetraphenyl-6,26,32-triaza-1,12,19-triboradecacyclo[25.11.1.17,11.02,25.03,22.05,20.013,18.031,39.033,38.019,40]tetraconta-2(25),3(22),4,7,9,11(40),13,15,17,20,23,27,29,31(39),33,35,37-heptadecaene.

Molecular Properties

• Compound Name: 6,12,26,32-tetraphenyl-6,26,32-triaza-1,12,19-triboradecacyclo[25.11.1.17,11.02,25.03,22.05,20.013,18.031,39.033,38.019,40]tetraconta-2(25),3(22),4,7,9,11(40),13,15,17,20,23,27,29,31(39),33,35,37-heptadecaene
• PubChem CID: 149424149
• Molecular Formula: C58H38B3N3
• Molecular Weight: 809.40 g/mol
• Exact Mass: 809.33
• IUPAC Name: 6,12,26,32-tetraphenyl-6,26,32-triaza-1,12,19-triboradecacyclo[25.11.1.17,11.02,25.03,22.05,20.013,18.031,39.033,38.019,40]tetraconta-2(25),3(22),4,7,9,11(40),13,15,17,20,23,27,29,31(39),33,35,37-heptadecaene
• SMILES: c1ccc(B2c3ccccc3B3c4cc5ccc6c(c5cc4N(c4ccccc4)c4cccc2c43)B2c3ccccc3N(c3ccccc3)c3cccc(c32)N6c2ccccc2)cc1
• InChI: InChI=1S/C58H38B3N3/c1-5-19-40(20-6-1)59-45-27-13-14-28-46(45)60-49-37-39-35-36-54-56(44(39)38-55(49)64(43-25-11-4-12-26-43)51-32-17-30-48(59)57(51)60)61-47-29-15-16-31-50(47)62(41-21-7-2-8-22-41)52-33-18-34-53(58(52)61)63(54)42-23-9-3-10-24-42/h1-38H
• InChIKey: YTTNAAVFUCSPQP-UHFFFAOYSA-N
• XLogP: 8.05
• TPSA: 9.72 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 4
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	809.40
LogP ≤ 5	8.05
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 6,12,26,32-tetraphenyl-6,26,32-triaza-1,12,19-triboradecacyclo[25.11.1.17,11.02,25.03,22.05,20.013,18.031,39.033,38.019,40]tetraconta-2(25),3(22),4,7,9,11(40),13,15,17,20,23,27,29,31(39),33,35,37-heptadecaene?

The IUPAC name of 6,12,26,32-tetraphenyl-6,26,32-triaza-1,12,19-triboradecacyclo[25.11.1.17,11.02,25.03,22.05,20.013,18.031,39.033,38.019,40]tetraconta-2(25),3(22),4,7,9,11(40),13,15,17,20,23,27,29,31(39),33,35,37-heptadecaene (CID 149424149) is 6,12,26,32-tetraphenyl-6,26,32-triaza-1,12,19-triboradecacyclo[25.11.1.17,11.02,25.03,22.05,20.013,18.031,39.033,38.019,40]tetraconta-2(25),3(22),4,7,9,11(40),13,15,17,20,23,27,29,31(39),33,35,37-heptadecaene.

What is the SMILES notation for 6,12,26,32-tetraphenyl-6,26,32-triaza-1,12,19-triboradecacyclo[25.11.1.17,11.02,25.03,22.05,20.013,18.031,39.033,38.019,40]tetraconta-2(25),3(22),4,7,9,11(40),13,15,17,20,23,27,29,31(39),33,35,37-heptadecaene?

The canonical SMILES for 6,12,26,32-tetraphenyl-6,26,32-triaza-1,12,19-triboradecacyclo[25.11.1.17,11.02,25.03,22.05,20.013,18.031,39.033,38.019,40]tetraconta-2(25),3(22),4,7,9,11(40),13,15,17,20,23,27,29,31(39),33,35,37-heptadecaene is c1ccc(B2c3ccccc3B3c4cc5ccc6c(c5cc4N(c4ccccc4)c4cccc2c43)B2c3ccccc3N(c3ccccc3)c3cccc(c32)N6c2ccccc2)cc1.

What is the InChIKey of 6,12,26,32-tetraphenyl-6,26,32-triaza-1,12,19-triboradecacyclo[25.11.1.17,11.02,25.03,22.05,20.013,18.031,39.033,38.019,40]tetraconta-2(25),3(22),4,7,9,11(40),13,15,17,20,23,27,29,31(39),33,35,37-heptadecaene?

The InChIKey is YTTNAAVFUCSPQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C58H38B3N3/c1-5-19-40(20-6-1)59-45-27-13-14-28-46(45)60-49-37-39-35-36-54-56(44(39)38-55(49)64(43-25-11-4-12-26-43)51-32-17-30-48(59)57(51)60)61-47-29-15-16-31-50(47)62(41-21-7-2-8-22-41)52-33-18-34-53(58(52)61)63(54)42-23-9-3-10-24-42/h1-38H.

What are the key properties of 6,12,26,32-tetraphenyl-6,26,32-triaza-1,12,19-triboradecacyclo[25.11.1.17,11.02,25.03,22.05,20.013,18.031,39.033,38.019,40]tetraconta-2(25),3(22),4,7,9,11(40),13,15,17,20,23,27,29,31(39),33,35,37-heptadecaene?

6,12,26,32-tetraphenyl-6,26,32-triaza-1,12,19-triboradecacyclo[25.11.1.17,11.02,25.03,22.05,20.013,18.031,39.033,38.019,40]tetraconta-2(25),3(22),4,7,9,11(40),13,15,17,20,23,27,29,31(39),33,35,37-heptadecaene has a molecular weight of 809.40 g/mol, XLogP of 8.05, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 6,12,26,32-tetraphenyl-6,26,32-triaza-1,12,19-triboradecacyclo[25.11.1.17,11.02,25.03,22.05,20.013,18.031,39.033,38.019,40]tetraconta-2(25),3(22),4,7,9,11(40),13,15,17,20,23,27,29,31(39),33,35,37-heptadecaene is sourced from PubChem (CID 149424149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).