N,N-bis(4-tert-butylphenyl)-27,32-diphenyl-2,36-diaza-24-boradodecacyclo[22.16.1.15,9.125,29.02,6.03,23.04,20.014,19.030,35.037,41.013,43.036,42]tritetraconta-1(40),3(23),4(20),5,7,9(43),10,12,14,16,18,21,25,27,29(42),30(35),31,33,37(41),38-icosaen-39-amine

C72H54BN3 — CID 176825985

About N,N-bis(4-tert-butylphenyl)-27,32-diphenyl-2,36-diaza-24-boradodecacyclo[22.16.1.15,9.125,29.02,6.03,23.04,20.014,19.030,35.037,41.013,43.036,42]tritetraconta-1(40),3(23),4(20),5,7,9(43),10,12,14,16,18,21,25,27,29(42),30(35),31,33,37(41),38-icosaen-39-amine

N,N-bis(4-tert-butylphenyl)-27,32-diphenyl-2,36-diaza-24-boradodecacyclo[22.16.1.15,9.125,29.02,6.03,23.04,20.014,19.030,35.037,41.013,43.036,42]tritetraconta-1(40),3(23),4(20),5,7,9(43),10,12,14,16,18,21,25,27,29(42),30(35),31,33,37(41),38-icosaen-39-amine (PubChem CID 176825985) has the molecular formula C72H54BN3 and a molecular weight of 972.06 g/mol. Its IUPAC name is N,N-bis(4-tert-butylphenyl)-27,32-diphenyl-2,36-diaza-24-boradodecacyclo[22.16.1.15,9.125,29.02,6.03,23.04,20.014,19.030,35.037,41.013,43.036,42]tritetraconta-1(40),3(23),4(20),5,7,9(43),10,12,14,16,18,21,25,27,29(42),30(35),31,33,37(41),38-icosaen-39-amine.

Molecular Properties

• Compound Name: N,N-bis(4-tert-butylphenyl)-27,32-diphenyl-2,36-diaza-24-boradodecacyclo[22.16.1.15,9.125,29.02,6.03,23.04,20.014,19.030,35.037,41.013,43.036,42]tritetraconta-1(40),3(23),4(20),5,7,9(43),10,12,14,16,18,21,25,27,29(42),30(35),31,33,37(41),38-icosaen-39-amine
• PubChem CID: 176825985
• Molecular Formula: C72H54BN3
• Molecular Weight: 972.06 g/mol
• Exact Mass: 971.44
• IUPAC Name: N,N-bis(4-tert-butylphenyl)-27,32-diphenyl-2,36-diaza-24-boradodecacyclo[22.16.1.15,9.125,29.02,6.03,23.04,20.014,19.030,35.037,41.013,43.036,42]tritetraconta-1(40),3(23),4(20),5,7,9(43),10,12,14,16,18,21,25,27,29(42),30(35),31,33,37(41),38-icosaen-39-amine
• SMILES: CC(C)(C)c1ccc(N(c2ccc(C(C)(C)C)cc2)c2cc3c4c(c2)-n2c5ccc6cccc7c6c5c5c(ccc(c52)B4c2cc(-c4ccccc4)cc4c5cc(-c6ccccc6)ccc5n-3c24)-c2ccccc2-7)cc1
• InChI: InChI=1S/C72H54BN3/c1-71(2,3)48-26-30-50(31-27-48)74(51-32-28-49(29-33-51)72(4,5)6)52-41-63-68-64(42-52)76-62-37-24-45-20-15-23-55-53-21-13-14-22-54(53)56-34-35-59(70(76)66(56)67(62)65(45)55)73(68)60-40-47(44-18-11-8-12-19-44)39-58-57-38-46(43-16-9-7-10-17-43)25-36-61(57)75(63)69(58)60/h7-42H,1-6H3
• InChIKey: KBZDMCZBAHKPAN-UHFFFAOYSA-N
• XLogP: 17.22
• TPSA: 13.10 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 5
• Heavy Atoms: 76
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	972.06
LogP ≤ 5	17.22
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 N,N-bis(4-tert-butylphenyl)-27,32-diphenyl-2,36-diaza-24-boradodecacyclo[22.16.1.15,9.125,29.02,6.03,23.04,20.014,19.030,35.037,41.013,43.036,42]tritetraconta-1(40),3(23),4(20),5,7,9(43),10,12,14,16,18,21,25,27,29(42),30(35),31,33,37(41),38-icosaen-39-amine?

The IUPAC name of N,N-bis(4-tert-butylphenyl)-27,32-diphenyl-2,36-diaza-24-boradodecacyclo[22.16.1.15,9.125,29.02,6.03,23.04,20.014,19.030,35.037,41.013,43.036,42]tritetraconta-1(40),3(23),4(20),5,7,9(43),10,12,14,16,18,21,25,27,29(42),30(35),31,33,37(41),38-icosaen-39-amine (CID 176825985) is N,N-bis(4-tert-butylphenyl)-27,32-diphenyl-2,36-diaza-24-boradodecacyclo[22.16.1.15,9.125,29.02,6.03,23.04,20.014,19.030,35.037,41.013,43.036,42]tritetraconta-1(40),3(23),4(20),5,7,9(43),10,12,14,16,18,21,25,27,29(42),30(35),31,33,37(41),38-icosaen-39-amine.

What is the SMILES notation for N,N-bis(4-tert-butylphenyl)-27,32-diphenyl-2,36-diaza-24-boradodecacyclo[22.16.1.15,9.125,29.02,6.03,23.04,20.014,19.030,35.037,41.013,43.036,42]tritetraconta-1(40),3(23),4(20),5,7,9(43),10,12,14,16,18,21,25,27,29(42),30(35),31,33,37(41),38-icosaen-39-amine?

The canonical SMILES for N,N-bis(4-tert-butylphenyl)-27,32-diphenyl-2,36-diaza-24-boradodecacyclo[22.16.1.15,9.125,29.02,6.03,23.04,20.014,19.030,35.037,41.013,43.036,42]tritetraconta-1(40),3(23),4(20),5,7,9(43),10,12,14,16,18,21,25,27,29(42),30(35),31,33,37(41),38-icosaen-39-amine is CC(C)(C)c1ccc(N(c2ccc(C(C)(C)C)cc2)c2cc3c4c(c2)-n2c5ccc6cccc7c6c5c5c(ccc(c52)B4c2cc(-c4ccccc4)cc4c5cc(-c6ccccc6)ccc5n-3c24)-c2ccccc2-7)cc1.

What is the InChIKey of N,N-bis(4-tert-butylphenyl)-27,32-diphenyl-2,36-diaza-24-boradodecacyclo[22.16.1.15,9.125,29.02,6.03,23.04,20.014,19.030,35.037,41.013,43.036,42]tritetraconta-1(40),3(23),4(20),5,7,9(43),10,12,14,16,18,21,25,27,29(42),30(35),31,33,37(41),38-icosaen-39-amine?

The InChIKey is KBZDMCZBAHKPAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C72H54BN3/c1-71(2,3)48-26-30-50(31-27-48)74(51-32-28-49(29-33-51)72(4,5)6)52-41-63-68-64(42-52)76-62-37-24-45-20-15-23-55-53-21-13-14-22-54(53)56-34-35-59(70(76)66(56)67(62)65(45)55)73(68)60-40-47(44-18-11-8-12-19-44)39-58-57-38-46(43-16-9-7-10-17-43)25-36-61(57)75(63)69(58)60/h7-42H,1-6H3.

What are the key properties of N,N-bis(4-tert-butylphenyl)-27,32-diphenyl-2,36-diaza-24-boradodecacyclo[22.16.1.15,9.125,29.02,6.03,23.04,20.014,19.030,35.037,41.013,43.036,42]tritetraconta-1(40),3(23),4(20),5,7,9(43),10,12,14,16,18,21,25,27,29(42),30(35),31,33,37(41),38-icosaen-39-amine?

N,N-bis(4-tert-butylphenyl)-27,32-diphenyl-2,36-diaza-24-boradodecacyclo[22.16.1.15,9.125,29.02,6.03,23.04,20.014,19.030,35.037,41.013,43.036,42]tritetraconta-1(40),3(23),4(20),5,7,9(43),10,12,14,16,18,21,25,27,29(42),30(35),31,33,37(41),38-icosaen-39-amine has a molecular weight of 972.06 g/mol, XLogP of 17.22, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for N,N-bis(4-tert-butylphenyl)-27,32-diphenyl-2,36-diaza-24-boradodecacyclo[22.16.1.15,9.125,29.02,6.03,23.04,20.014,19.030,35.037,41.013,43.036,42]tritetraconta-1(40),3(23),4(20),5,7,9(43),10,12,14,16,18,21,25,27,29(42),30(35),31,33,37(41),38-icosaen-39-amine is sourced from PubChem (CID 176825985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).