18-tert-butyl-15,21-bis(2,6-diphenylphenyl)-N,N,6-triphenyl-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

C82H61BN4 — CID 170684151

About 18-tert-butyl-15,21-bis(2,6-diphenylphenyl)-N,N,6-triphenyl-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

18-tert-butyl-15,21-bis(2,6-diphenylphenyl)-N,N,6-triphenyl-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 170684151) has the molecular formula C82H61BN4 and a molecular weight of 1113.23 g/mol. Its IUPAC name is 18-tert-butyl-15,21-bis(2,6-diphenylphenyl)-N,N,6-triphenyl-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: 18-tert-butyl-15,21-bis(2,6-diphenylphenyl)-N,N,6-triphenyl-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: 170684151
• Molecular Formula: C82H61BN4
• Molecular Weight: 1113.23 g/mol
• Exact Mass: 1112.50
• IUPAC Name: 18-tert-butyl-15,21-bis(2,6-diphenylphenyl)-N,N,6-triphenyl-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: CC(C)(C)c1cc2c3c(c1)N(c1c(-c4ccccc4)cccc1-c1ccccc1)c1c(ccc4c1c1ccccc1n4-c1ccccc1)B3c1ccc(N(c3ccccc3)c3ccccc3)cc1N2c1c(-c2ccccc2)cccc1-c1ccccc1
• InChI: InChI=1S/C82H61BN4/c1-82(2,3)60-53-75-78-76(54-60)87(80-67(58-33-15-6-16-34-58)46-28-47-68(80)59-35-17-7-18-36-59)81-71(51-52-73-77(81)69-43-25-26-48-72(69)85(73)63-41-23-10-24-42-63)83(78)70-50-49-64(84(61-37-19-8-20-38-61)62-39-21-9-22-40-62)55-74(70)86(75)79-65(56-29-11-4-12-30-56)44-27-45-66(79)57-31-13-5-14-32-57/h4-55H,1-3H3
• InChIKey: WBMBUNFWRWAGQT-UHFFFAOYSA-N
• XLogP: 20.30
• TPSA: 14.65 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 10
• Heavy Atoms: 87
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1113.23
LogP ≤ 5	20.30
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 18-tert-butyl-15,21-bis(2,6-diphenylphenyl)-N,N,6-triphenyl-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 18-tert-butyl-15,21-bis(2,6-diphenylphenyl)-N,N,6-triphenyl-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 170684151) is 18-tert-butyl-15,21-bis(2,6-diphenylphenyl)-N,N,6-triphenyl-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 18-tert-butyl-15,21-bis(2,6-diphenylphenyl)-N,N,6-triphenyl-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 18-tert-butyl-15,21-bis(2,6-diphenylphenyl)-N,N,6-triphenyl-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 CC(C)(C)c1cc2c3c(c1)N(c1c(-c4ccccc4)cccc1-c1ccccc1)c1c(ccc4c1c1ccccc1n4-c1ccccc1)B3c1ccc(N(c3ccccc3)c3ccccc3)cc1N2c1c(-c2ccccc2)cccc1-c1ccccc1.

What is the InChIKey of 18-tert-butyl-15,21-bis(2,6-diphenylphenyl)-N,N,6-triphenyl-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 WBMBUNFWRWAGQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C82H61BN4/c1-82(2,3)60-53-75-78-76(54-60)87(80-67(58-33-15-6-16-34-58)46-28-47-68(80)59-35-17-7-18-36-59)81-71(51-52-73-77(81)69-43-25-26-48-72(69)85(73)63-41-23-10-24-42-63)83(78)70-50-49-64(84(61-37-19-8-20-38-61)62-39-21-9-22-40-62)55-74(70)86(75)79-65(56-29-11-4-12-30-56)44-27-45-66(79)57-31-13-5-14-32-57/h4-55H,1-3H3.

What are the key properties of 18-tert-butyl-15,21-bis(2,6-diphenylphenyl)-N,N,6-triphenyl-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?

18-tert-butyl-15,21-bis(2,6-diphenylphenyl)-N,N,6-triphenyl-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 1113.23 g/mol, XLogP of 20.30, 10 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 18-tert-butyl-15,21-bis(2,6-diphenylphenyl)-N,N,6-triphenyl-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 170684151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).