26-[2,6-bis(4-tert-butylphenyl)phenyl]-10,23-diphenyl-36-oxa-10,20,26-triaza-1-boraundecacyclo[19.18.1.12,13.03,11.04,9.014,19.025,40.027,39.029,37.030,35.020,41]hentetraconta-2(41),3(11),4,6,8,12,14,16,18,21(40),22,24,27,29(37),30,32,34,38-octadecaene

C74H56BN3O — CID 176812009

About 26-[2,6-bis(4-tert-butylphenyl)phenyl]-10,23-diphenyl-36-oxa-10,20,26-triaza-1-boraundecacyclo[19.18.1.12,13.03,11.04,9.014,19.025,40.027,39.029,37.030,35.020,41]hentetraconta-2(41),3(11),4,6,8,12,14,16,18,21(40),22,24,27,29(37),30,32,34,38-octadecaene

26-[2,6-bis(4-tert-butylphenyl)phenyl]-10,23-diphenyl-36-oxa-10,20,26-triaza-1-boraundecacyclo[19.18.1.12,13.03,11.04,9.014,19.025,40.027,39.029,37.030,35.020,41]hentetraconta-2(41),3(11),4,6,8,12,14,16,18,21(40),22,24,27,29(37),30,32,34,38-octadecaene (PubChem CID 176812009) has the molecular formula C74H56BN3O and a molecular weight of 1014.09 g/mol. Its IUPAC name is 26-[2,6-bis(4-tert-butylphenyl)phenyl]-10,23-diphenyl-36-oxa-10,20,26-triaza-1-boraundecacyclo[19.18.1.12,13.03,11.04,9.014,19.025,40.027,39.029,37.030,35.020,41]hentetraconta-2(41),3(11),4,6,8,12,14,16,18,21(40),22,24,27,29(37),30,32,34,38-octadecaene.

Molecular Properties

• Compound Name: 26-[2,6-bis(4-tert-butylphenyl)phenyl]-10,23-diphenyl-36-oxa-10,20,26-triaza-1-boraundecacyclo[19.18.1.12,13.03,11.04,9.014,19.025,40.027,39.029,37.030,35.020,41]hentetraconta-2(41),3(11),4,6,8,12,14,16,18,21(40),22,24,27,29(37),30,32,34,38-octadecaene
• PubChem CID: 176812009
• Molecular Formula: C74H56BN3O
• Molecular Weight: 1014.09 g/mol
• Exact Mass: 1013.45
• IUPAC Name: 26-[2,6-bis(4-tert-butylphenyl)phenyl]-10,23-diphenyl-36-oxa-10,20,26-triaza-1-boraundecacyclo[19.18.1.12,13.03,11.04,9.014,19.025,40.027,39.029,37.030,35.020,41]hentetraconta-2(41),3(11),4,6,8,12,14,16,18,21(40),22,24,27,29(37),30,32,34,38-octadecaene
• SMILES: CC(C)(C)c1ccc(-c2cccc(-c3ccc(C(C)(C)C)cc3)c2N2c3cc4c(cc3B3c5c2cc(-c2ccccc2)cc5-n2c5ccccc5c5cc6c(c3c52)c2ccccc2n6-c2ccccc2)oc2ccccc24)cc1
• InChI: InChI=1S/C74H56BN3O/c1-73(2,3)49-36-32-46(33-37-49)52-27-19-28-53(47-34-38-50(39-35-47)74(4,5)6)71(52)78-62-42-57-55-25-15-18-31-66(55)79-67(57)44-59(62)75-69-64(40-48(41-65(69)78)45-20-9-7-10-21-45)77-60-29-16-13-24-54(60)58-43-63-68(70(75)72(58)77)56-26-14-17-30-61(56)76(63)51-22-11-8-12-23-51/h7-44H,1-6H3
• InChIKey: FWROIAHLJJVEQN-UHFFFAOYSA-N
• XLogP: 17.99
• TPSA: 26.24 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 79
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1014.09
LogP ≤ 5	17.99
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 26-[2,6-bis(4-tert-butylphenyl)phenyl]-10,23-diphenyl-36-oxa-10,20,26-triaza-1-boraundecacyclo[19.18.1.12,13.03,11.04,9.014,19.025,40.027,39.029,37.030,35.020,41]hentetraconta-2(41),3(11),4,6,8,12,14,16,18,21(40),22,24,27,29(37),30,32,34,38-octadecaene?

The IUPAC name of 26-[2,6-bis(4-tert-butylphenyl)phenyl]-10,23-diphenyl-36-oxa-10,20,26-triaza-1-boraundecacyclo[19.18.1.12,13.03,11.04,9.014,19.025,40.027,39.029,37.030,35.020,41]hentetraconta-2(41),3(11),4,6,8,12,14,16,18,21(40),22,24,27,29(37),30,32,34,38-octadecaene (CID 176812009) is 26-[2,6-bis(4-tert-butylphenyl)phenyl]-10,23-diphenyl-36-oxa-10,20,26-triaza-1-boraundecacyclo[19.18.1.12,13.03,11.04,9.014,19.025,40.027,39.029,37.030,35.020,41]hentetraconta-2(41),3(11),4,6,8,12,14,16,18,21(40),22,24,27,29(37),30,32,34,38-octadecaene.

What is the SMILES notation for 26-[2,6-bis(4-tert-butylphenyl)phenyl]-10,23-diphenyl-36-oxa-10,20,26-triaza-1-boraundecacyclo[19.18.1.12,13.03,11.04,9.014,19.025,40.027,39.029,37.030,35.020,41]hentetraconta-2(41),3(11),4,6,8,12,14,16,18,21(40),22,24,27,29(37),30,32,34,38-octadecaene?

The canonical SMILES for 26-[2,6-bis(4-tert-butylphenyl)phenyl]-10,23-diphenyl-36-oxa-10,20,26-triaza-1-boraundecacyclo[19.18.1.12,13.03,11.04,9.014,19.025,40.027,39.029,37.030,35.020,41]hentetraconta-2(41),3(11),4,6,8,12,14,16,18,21(40),22,24,27,29(37),30,32,34,38-octadecaene is CC(C)(C)c1ccc(-c2cccc(-c3ccc(C(C)(C)C)cc3)c2N2c3cc4c(cc3B3c5c2cc(-c2ccccc2)cc5-n2c5ccccc5c5cc6c(c3c52)c2ccccc2n6-c2ccccc2)oc2ccccc24)cc1.

What is the InChIKey of 26-[2,6-bis(4-tert-butylphenyl)phenyl]-10,23-diphenyl-36-oxa-10,20,26-triaza-1-boraundecacyclo[19.18.1.12,13.03,11.04,9.014,19.025,40.027,39.029,37.030,35.020,41]hentetraconta-2(41),3(11),4,6,8,12,14,16,18,21(40),22,24,27,29(37),30,32,34,38-octadecaene?

The InChIKey is FWROIAHLJJVEQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C74H56BN3O/c1-73(2,3)49-36-32-46(33-37-49)52-27-19-28-53(47-34-38-50(39-35-47)74(4,5)6)71(52)78-62-42-57-55-25-15-18-31-66(55)79-67(57)44-59(62)75-69-64(40-48(41-65(69)78)45-20-9-7-10-21-45)77-60-29-16-13-24-54(60)58-43-63-68(70(75)72(58)77)56-26-14-17-30-61(56)76(63)51-22-11-8-12-23-51/h7-44H,1-6H3.

What are the key properties of 26-[2,6-bis(4-tert-butylphenyl)phenyl]-10,23-diphenyl-36-oxa-10,20,26-triaza-1-boraundecacyclo[19.18.1.12,13.03,11.04,9.014,19.025,40.027,39.029,37.030,35.020,41]hentetraconta-2(41),3(11),4,6,8,12,14,16,18,21(40),22,24,27,29(37),30,32,34,38-octadecaene?

26-[2,6-bis(4-tert-butylphenyl)phenyl]-10,23-diphenyl-36-oxa-10,20,26-triaza-1-boraundecacyclo[19.18.1.12,13.03,11.04,9.014,19.025,40.027,39.029,37.030,35.020,41]hentetraconta-2(41),3(11),4,6,8,12,14,16,18,21(40),22,24,27,29(37),30,32,34,38-octadecaene has a molecular weight of 1014.09 g/mol, XLogP of 17.99, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 26-[2,6-bis(4-tert-butylphenyl)phenyl]-10,23-diphenyl-36-oxa-10,20,26-triaza-1-boraundecacyclo[19.18.1.12,13.03,11.04,9.014,19.025,40.027,39.029,37.030,35.020,41]hentetraconta-2(41),3(11),4,6,8,12,14,16,18,21(40),22,24,27,29(37),30,32,34,38-octadecaene is sourced from PubChem (CID 176812009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).