6,15,21-tris(2,6-diphenylphenyl)-18,24-diphenyl-6,15,21-triaza-1-boraheptacyclo[14.11.1.02,14.05,13.07,12.020,28.022,27]octacosa-2(14),3,5(13),7,9,11,16,18,20(28),22(27),23,25-dodecaene

C90H60BN3 — CID 170683989

About 6,15,21-tris(2,6-diphenylphenyl)-18,24-diphenyl-6,15,21-triaza-1-boraheptacyclo[14.11.1.02,14.05,13.07,12.020,28.022,27]octacosa-2(14),3,5(13),7,9,11,16,18,20(28),22(27),23,25-dodecaene

6,15,21-tris(2,6-diphenylphenyl)-18,24-diphenyl-6,15,21-triaza-1-boraheptacyclo[14.11.1.02,14.05,13.07,12.020,28.022,27]octacosa-2(14),3,5(13),7,9,11,16,18,20(28),22(27),23,25-dodecaene (PubChem CID 170683989) has the molecular formula C90H60BN3 and a molecular weight of 1194.30 g/mol. Its IUPAC name is 6,15,21-tris(2,6-diphenylphenyl)-18,24-diphenyl-6,15,21-triaza-1-boraheptacyclo[14.11.1.02,14.05,13.07,12.020,28.022,27]octacosa-2(14),3,5(13),7,9,11,16,18,20(28),22(27),23,25-dodecaene.

Molecular Properties

• Compound Name: 6,15,21-tris(2,6-diphenylphenyl)-18,24-diphenyl-6,15,21-triaza-1-boraheptacyclo[14.11.1.02,14.05,13.07,12.020,28.022,27]octacosa-2(14),3,5(13),7,9,11,16,18,20(28),22(27),23,25-dodecaene
• PubChem CID: 170683989
• Molecular Formula: C90H60BN3
• Molecular Weight: 1194.30 g/mol
• Exact Mass: 1193.49
• IUPAC Name: 6,15,21-tris(2,6-diphenylphenyl)-18,24-diphenyl-6,15,21-triaza-1-boraheptacyclo[14.11.1.02,14.05,13.07,12.020,28.022,27]octacosa-2(14),3,5(13),7,9,11,16,18,20(28),22(27),23,25-dodecaene
• SMILES: c1ccc(-c2ccc3c(c2)N(c2c(-c4ccccc4)cccc2-c2ccccc2)c2cc(-c4ccccc4)cc4c2B3c2ccc3c(c2N4c2c(-c4ccccc4)cccc2-c2ccccc2)c2ccccc2n3-c2c(-c3ccccc3)cccc2-c2ccccc2)cc1
• InChI: InChI=1S/C90H60BN3/c1-9-30-61(31-10-1)69-54-55-78-82(58-69)93(88-73(65-38-17-5-18-39-65)49-28-50-74(88)66-40-19-6-20-41-66)83-59-70(62-32-11-2-12-33-62)60-84-86(83)91(78)79-56-57-81-85(90(79)94(84)89-75(67-42-21-7-22-43-67)51-29-52-76(89)68-44-23-8-24-45-68)77-46-25-26-53-80(77)92(81)87-71(63-34-13-3-14-35-63)47-27-48-72(87)64-36-15-4-16-37-64/h1-60H
• InChIKey: HDJQXNIJRHKCBA-UHFFFAOYSA-N
• XLogP: 22.20
• TPSA: 11.41 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 11
• Heavy Atoms: 94
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1194.30
LogP ≤ 5	22.20
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 6,15,21-tris(2,6-diphenylphenyl)-18,24-diphenyl-6,15,21-triaza-1-boraheptacyclo[14.11.1.02,14.05,13.07,12.020,28.022,27]octacosa-2(14),3,5(13),7,9,11,16,18,20(28),22(27),23,25-dodecaene?

The IUPAC name of 6,15,21-tris(2,6-diphenylphenyl)-18,24-diphenyl-6,15,21-triaza-1-boraheptacyclo[14.11.1.02,14.05,13.07,12.020,28.022,27]octacosa-2(14),3,5(13),7,9,11,16,18,20(28),22(27),23,25-dodecaene (CID 170683989) is 6,15,21-tris(2,6-diphenylphenyl)-18,24-diphenyl-6,15,21-triaza-1-boraheptacyclo[14.11.1.02,14.05,13.07,12.020,28.022,27]octacosa-2(14),3,5(13),7,9,11,16,18,20(28),22(27),23,25-dodecaene.

What is the SMILES notation for 6,15,21-tris(2,6-diphenylphenyl)-18,24-diphenyl-6,15,21-triaza-1-boraheptacyclo[14.11.1.02,14.05,13.07,12.020,28.022,27]octacosa-2(14),3,5(13),7,9,11,16,18,20(28),22(27),23,25-dodecaene?

The canonical SMILES for 6,15,21-tris(2,6-diphenylphenyl)-18,24-diphenyl-6,15,21-triaza-1-boraheptacyclo[14.11.1.02,14.05,13.07,12.020,28.022,27]octacosa-2(14),3,5(13),7,9,11,16,18,20(28),22(27),23,25-dodecaene is c1ccc(-c2ccc3c(c2)N(c2c(-c4ccccc4)cccc2-c2ccccc2)c2cc(-c4ccccc4)cc4c2B3c2ccc3c(c2N4c2c(-c4ccccc4)cccc2-c2ccccc2)c2ccccc2n3-c2c(-c3ccccc3)cccc2-c2ccccc2)cc1.

What is the InChIKey of 6,15,21-tris(2,6-diphenylphenyl)-18,24-diphenyl-6,15,21-triaza-1-boraheptacyclo[14.11.1.02,14.05,13.07,12.020,28.022,27]octacosa-2(14),3,5(13),7,9,11,16,18,20(28),22(27),23,25-dodecaene?

The InChIKey is HDJQXNIJRHKCBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C90H60BN3/c1-9-30-61(31-10-1)69-54-55-78-82(58-69)93(88-73(65-38-17-5-18-39-65)49-28-50-74(88)66-40-19-6-20-41-66)83-59-70(62-32-11-2-12-33-62)60-84-86(83)91(78)79-56-57-81-85(90(79)94(84)89-75(67-42-21-7-22-43-67)51-29-52-76(89)68-44-23-8-24-45-68)77-46-25-26-53-80(77)92(81)87-71(63-34-13-3-14-35-63)47-27-48-72(87)64-36-15-4-16-37-64/h1-60H.

What are the key properties of 6,15,21-tris(2,6-diphenylphenyl)-18,24-diphenyl-6,15,21-triaza-1-boraheptacyclo[14.11.1.02,14.05,13.07,12.020,28.022,27]octacosa-2(14),3,5(13),7,9,11,16,18,20(28),22(27),23,25-dodecaene?

6,15,21-tris(2,6-diphenylphenyl)-18,24-diphenyl-6,15,21-triaza-1-boraheptacyclo[14.11.1.02,14.05,13.07,12.020,28.022,27]octacosa-2(14),3,5(13),7,9,11,16,18,20(28),22(27),23,25-dodecaene has a molecular weight of 1194.30 g/mol, XLogP of 22.20, 11 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 6,15,21-tris(2,6-diphenylphenyl)-18,24-diphenyl-6,15,21-triaza-1-boraheptacyclo[14.11.1.02,14.05,13.07,12.020,28.022,27]octacosa-2(14),3,5(13),7,9,11,16,18,20(28),22(27),23,25-dodecaene is sourced from PubChem (CID 170683989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).