8-[3,5-bis(1-benzofuran-2-yl)phenyl]-4-tert-butyl-11-methyl-14-phenyl-18,20-dioxa-8,14-diaza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.017,21]tetracosa-2(7),3,5,9,11,13(24),15,17(21),22-nonaene

About 8-[3,5-bis(1-benzofuran-2-yl)phenyl]-4-tert-butyl-11-methyl-14-phenyl-18,20-dioxa-8,14-diaza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.017,21]tetracosa-2(7),3,5,9,11,13(24),15,17(21),22-nonaene

8-[3,5-bis(1-benzofuran-2-yl)phenyl]-4-tert-butyl-11-methyl-14-phenyl-18,20-dioxa-8,14-diaza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.017,21]tetracosa-2(7),3,5,9,11,13(24),15,17(21),22-nonaene (PubChem CID 171049716) has the molecular formula C52H39BN2O4 and a molecular weight of 766.71 g/mol. Its IUPAC name is 8-[3,5-bis(1-benzofuran-2-yl)phenyl]-4-tert-butyl-11-methyl-14-phenyl-18,20-dioxa-8,14-diaza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.017,21]tetracosa-2(7),3,5,9,11,13(24),15,17(21),22-nonaene.

Molecular Properties

Compound Name	8-[3,5-bis(1-benzofuran-2-yl)phenyl]-4-tert-butyl-11-methyl-14-phenyl-18,20-dioxa-8,14-diaza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.017,21]tetracosa-2(7),3,5,9,11,13(24),15,17(21),22-nonaene
PubChem CID	171049716
Molecular Formula	C52H39BN2O4
Molecular Weight	766.71 g/mol
Exact Mass	766.30
IUPAC Name	8-[3,5-bis(1-benzofuran-2-yl)phenyl]-4-tert-butyl-11-methyl-14-phenyl-18,20-dioxa-8,14-diaza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.017,21]tetracosa-2(7),3,5,9,11,13(24),15,17(21),22-nonaene
SMILES	Cc1cc2c3c(c1)N(c1ccccc1)c1cc4c(cc1B3c1cc(C(C)(C)C)ccc1N2c1cc(-c2cc3ccccc3o2)cc(-c2cc3ccccc3o2)c1)OCO4
InChI	InChI=1S/C52H39BN2O4/c1-31-20-43-51-44(21-31)55(38-23-34(47-25-32-12-8-10-16-45(32)58-47)22-35(24-38)48-26-33-13-9-11-17-46(33)59-48)41-19-18-36(52(2,3)4)27-39(41)53(51)40-28-49-50(57-30-56-49)29-42(40)54(43)37-14-6-5-7-15-37/h5-29H,30H2,1-4H3
InChIKey	ZQFHVLCJWSYFCY-UHFFFAOYSA-N
XLogP	11.93
TPSA	51.22 Å²
H-Bond Donors
H-Bond Acceptors	6
Rotatable Bonds	4
Heavy Atoms	59
Complexity	—

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	766.71
LogP ≤ 5	11.93
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

What is the IUPAC name of 8-[3,5-bis(1-benzofuran-2-yl)phenyl]-4-tert-butyl-11-methyl-14-phenyl-18,20-dioxa-8,14-diaza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.017,21]tetracosa-2(7),3,5,9,11,13(24),15,17(21),22-nonaene?

The IUPAC name of 8-[3,5-bis(1-benzofuran-2-yl)phenyl]-4-tert-butyl-11-methyl-14-phenyl-18,20-dioxa-8,14-diaza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.017,21]tetracosa-2(7),3,5,9,11,13(24),15,17(21),22-nonaene (CID 171049716) is 8-[3,5-bis(1-benzofuran-2-yl)phenyl]-4-tert-butyl-11-methyl-14-phenyl-18,20-dioxa-8,14-diaza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.017,21]tetracosa-2(7),3,5,9,11,13(24),15,17(21),22-nonaene.

What is the SMILES notation for 8-[3,5-bis(1-benzofuran-2-yl)phenyl]-4-tert-butyl-11-methyl-14-phenyl-18,20-dioxa-8,14-diaza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.017,21]tetracosa-2(7),3,5,9,11,13(24),15,17(21),22-nonaene?

The canonical SMILES for 8-[3,5-bis(1-benzofuran-2-yl)phenyl]-4-tert-butyl-11-methyl-14-phenyl-18,20-dioxa-8,14-diaza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.017,21]tetracosa-2(7),3,5,9,11,13(24),15,17(21),22-nonaene is Cc1cc2c3c(c1)N(c1ccccc1)c1cc4c(cc1B3c1cc(C(C)(C)C)ccc1N2c1cc(-c2cc3ccccc3o2)cc(-c2cc3ccccc3o2)c1)OCO4.

What is the InChIKey of 8-[3,5-bis(1-benzofuran-2-yl)phenyl]-4-tert-butyl-11-methyl-14-phenyl-18,20-dioxa-8,14-diaza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.017,21]tetracosa-2(7),3,5,9,11,13(24),15,17(21),22-nonaene?

The InChIKey is ZQFHVLCJWSYFCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C52H39BN2O4/c1-31-20-43-51-44(21-31)55(38-23-34(47-25-32-12-8-10-16-45(32)58-47)22-35(24-38)48-26-33-13-9-11-17-46(33)59-48)41-19-18-36(52(2,3)4)27-39(41)53(51)40-28-49-50(57-30-56-49)29-42(40)54(43)37-14-6-5-7-15-37/h5-29H,30H2,1-4H3.

What are the key properties of 8-[3,5-bis(1-benzofuran-2-yl)phenyl]-4-tert-butyl-11-methyl-14-phenyl-18,20-dioxa-8,14-diaza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.017,21]tetracosa-2(7),3,5,9,11,13(24),15,17(21),22-nonaene?

8-[3,5-bis(1-benzofuran-2-yl)phenyl]-4-tert-butyl-11-methyl-14-phenyl-18,20-dioxa-8,14-diaza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.017,21]tetracosa-2(7),3,5,9,11,13(24),15,17(21),22-nonaene has a molecular weight of 766.71 g/mol, XLogP of 11.93, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 8-[3,5-bis(1-benzofuran-2-yl)phenyl]-4-tert-butyl-11-methyl-14-phenyl-18,20-dioxa-8,14-diaza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.017,21]tetracosa-2(7),3,5,9,11,13(24),15,17(21),22-nonaene is sourced from PubChem (CID 171049716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).