15,21-bis(2,6-diphenylphenyl)-N,N,18-triphenyl-6-(3-phenylphenyl)-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-dodecaen-24-amine

C90H61BN4 — CID 170684068

About 15,21-bis(2,6-diphenylphenyl)-N,N,18-triphenyl-6-(3-phenylphenyl)-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-dodecaen-24-amine

15,21-bis(2,6-diphenylphenyl)-N,N,18-triphenyl-6-(3-phenylphenyl)-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-dodecaen-24-amine (PubChem CID 170684068) has the molecular formula C90H61BN4 and a molecular weight of 1209.32 g/mol. Its IUPAC name is 15,21-bis(2,6-diphenylphenyl)-N,N,18-triphenyl-6-(3-phenylphenyl)-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-dodecaen-24-amine.

Molecular Properties

• Compound Name: 15,21-bis(2,6-diphenylphenyl)-N,N,18-triphenyl-6-(3-phenylphenyl)-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-dodecaen-24-amine
• PubChem CID: 170684068
• Molecular Formula: C90H61BN4
• Molecular Weight: 1209.32 g/mol
• Exact Mass: 1208.50
• IUPAC Name: 15,21-bis(2,6-diphenylphenyl)-N,N,18-triphenyl-6-(3-phenylphenyl)-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-dodecaen-24-amine
• SMILES: c1ccc(-c2cccc(-n3c4ccccc4c4c5c(ccc43)B3c4ccc(N(c6ccccc6)c6ccccc6)cc4N(c4c(-c6ccccc6)cccc4-c4ccccc4)c4cc(-c6ccccc6)cc(c43)N5c3c(-c4ccccc4)cccc3-c3ccccc3)c2)cc1
• InChI: InChI=1S/C90H61BN4/c1-9-30-62(31-10-1)68-42-27-47-72(58-68)93-81-53-26-25-48-78(81)86-82(93)57-56-80-90(86)95(89-76(66-38-17-5-18-39-66)51-29-52-77(89)67-40-19-6-20-41-67)85-60-69(63-32-11-2-12-33-63)59-84-87(85)91(80)79-55-54-73(92(70-43-21-7-22-44-70)71-45-23-8-24-46-71)61-83(79)94(84)88-74(64-34-13-3-14-35-64)49-28-50-75(88)65-36-15-4-16-37-65/h1-61H
• InChIKey: KFMYBPFORVGSFQ-UHFFFAOYSA-N
• XLogP: 22.34
• TPSA: 14.65 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 12
• Heavy Atoms: 95
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1209.32
LogP ≤ 5	22.34
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 15,21-bis(2,6-diphenylphenyl)-N,N,18-triphenyl-6-(3-phenylphenyl)-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-dodecaen-24-amine?

The IUPAC name of 15,21-bis(2,6-diphenylphenyl)-N,N,18-triphenyl-6-(3-phenylphenyl)-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-dodecaen-24-amine (CID 170684068) is 15,21-bis(2,6-diphenylphenyl)-N,N,18-triphenyl-6-(3-phenylphenyl)-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-dodecaen-24-amine.

What is the SMILES notation for 15,21-bis(2,6-diphenylphenyl)-N,N,18-triphenyl-6-(3-phenylphenyl)-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-dodecaen-24-amine?

The canonical SMILES for 15,21-bis(2,6-diphenylphenyl)-N,N,18-triphenyl-6-(3-phenylphenyl)-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-dodecaen-24-amine is c1ccc(-c2cccc(-n3c4ccccc4c4c5c(ccc43)B3c4ccc(N(c6ccccc6)c6ccccc6)cc4N(c4c(-c6ccccc6)cccc4-c4ccccc4)c4cc(-c6ccccc6)cc(c43)N5c3c(-c4ccccc4)cccc3-c3ccccc3)c2)cc1.

What is the InChIKey of 15,21-bis(2,6-diphenylphenyl)-N,N,18-triphenyl-6-(3-phenylphenyl)-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-dodecaen-24-amine?

The InChIKey is KFMYBPFORVGSFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C90H61BN4/c1-9-30-62(31-10-1)68-42-27-47-72(58-68)93-81-53-26-25-48-78(81)86-82(93)57-56-80-90(86)95(89-76(66-38-17-5-18-39-66)51-29-52-77(89)67-40-19-6-20-41-67)85-60-69(63-32-11-2-12-33-63)59-84-87(85)91(80)79-55-54-73(92(70-43-21-7-22-44-70)71-45-23-8-24-46-71)61-83(79)94(84)88-74(64-34-13-3-14-35-64)49-28-50-75(88)65-36-15-4-16-37-65/h1-61H.

What are the key properties of 15,21-bis(2,6-diphenylphenyl)-N,N,18-triphenyl-6-(3-phenylphenyl)-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-dodecaen-24-amine?

15,21-bis(2,6-diphenylphenyl)-N,N,18-triphenyl-6-(3-phenylphenyl)-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-dodecaen-24-amine has a molecular weight of 1209.32 g/mol, XLogP of 22.34, 12 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 15,21-bis(2,6-diphenylphenyl)-N,N,18-triphenyl-6-(3-phenylphenyl)-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-dodecaen-24-amine is sourced from PubChem (CID 170684068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).