8,14-bis[4-[4-(furan-2-yl)phenyl]phenyl]-1-aza-8,14-diborapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9(21),10,12,15,17,19-nonaene

C50H33B2NO2 — CID 169018568

IUPAC8,14-bis[4-[4-(furan-2-yl)phenyl]phenyl]-1-aza-8,14-diborapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9(21),10,12,15,17,19-nonaene
SMILESc1coc(-c2ccc(-c3ccc(B4c5ccccc5N5c6ccccc6B(c6ccc(-c7ccc(-c8ccco8)cc7)cc6)c6cccc4c65)cc3)cc2)c1
InChIInChI=1S/C50H33B2NO2/c1-3-12-46-42(8-1)51(40-28-24-36(25-29-40)34-16-20-38(21-17-34)48-14-6-32-54-48)44-10-5-11-45-50(44)53(46)47-13-4-2-9-43(47)52(45)41-30-26-37(27-31-41)35-18-22-39(23-19-35)49-15-7-33-55-49/h1-33H
InChIKeyNFOXDCRZPQMXMK-UHFFFAOYSA-N
MW701.44 g/mol
LogP8.67
Rot. Bonds6

About 8,14-bis[4-[4-(furan-2-yl)phenyl]phenyl]-1-aza-8,14-diborapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9(21),10,12,15,17,19-nonaene

8,14-bis[4-[4-(furan-2-yl)phenyl]phenyl]-1-aza-8,14-diborapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9(21),10,12,15,17,19-nonaene (PubChem CID 169018568) has the molecular formula C50H33B2NO2 and a molecular weight of 701.44 g/mol. Its IUPAC name is 8,14-bis[4-[4-(furan-2-yl)phenyl]phenyl]-1-aza-8,14-diborapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9(21),10,12,15,17,19-nonaene.

Molecular Properties

Compound Name8,14-bis[4-[4-(furan-2-yl)phenyl]phenyl]-1-aza-8,14-diborapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9(21),10,12,15,17,19-nonaene
PubChem CID169018568
Molecular FormulaC50H33B2NO2
Molecular Weight701.44 g/mol
Exact Mass701.27
IUPAC Name8,14-bis[4-[4-(furan-2-yl)phenyl]phenyl]-1-aza-8,14-diborapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9(21),10,12,15,17,19-nonaene
SMILESc1coc(-c2ccc(-c3ccc(B4c5ccccc5N5c6ccccc6B(c6ccc(-c7ccc(-c8ccco8)cc7)cc6)c6cccc4c65)cc3)cc2)c1
InChIInChI=1S/C50H33B2NO2/c1-3-12-46-42(8-1)51(40-28-24-36(25-29-40)34-16-20-38(21-17-34)48-14-6-32-54-48)44-10-5-11-45-50(44)53(46)47-13-4-2-9-43(47)52(45)41-30-26-37(27-31-41)35-18-22-39(23-19-35)49-15-7-33-55-49/h1-33H
InChIKeyNFOXDCRZPQMXMK-UHFFFAOYSA-N
XLogP8.67
TPSA29.52 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500701.44
LogP ≤ 58.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 8,14-bis[4-[4-(furan-2-yl)phenyl]phenyl]-1-aza-8,14-diborapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9(21),10,12,15,17,19-nonaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 8,14-bis[4-[4-(furan-2-yl)phenyl]phenyl]-1-aza-8,14-diborapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9(21),10,12,15,17,19-nonaene?
The IUPAC name of 8,14-bis[4-[4-(furan-2-yl)phenyl]phenyl]-1-aza-8,14-diborapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9(21),10,12,15,17,19-nonaene (CID 169018568) is 8,14-bis[4-[4-(furan-2-yl)phenyl]phenyl]-1-aza-8,14-diborapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9(21),10,12,15,17,19-nonaene.
What is the SMILES notation for 8,14-bis[4-[4-(furan-2-yl)phenyl]phenyl]-1-aza-8,14-diborapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9(21),10,12,15,17,19-nonaene?
The canonical SMILES for 8,14-bis[4-[4-(furan-2-yl)phenyl]phenyl]-1-aza-8,14-diborapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9(21),10,12,15,17,19-nonaene is c1coc(-c2ccc(-c3ccc(B4c5ccccc5N5c6ccccc6B(c6ccc(-c7ccc(-c8ccco8)cc7)cc6)c6cccc4c65)cc3)cc2)c1.
What is the InChIKey of 8,14-bis[4-[4-(furan-2-yl)phenyl]phenyl]-1-aza-8,14-diborapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9(21),10,12,15,17,19-nonaene?
The InChIKey is NFOXDCRZPQMXMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H33B2NO2/c1-3-12-46-42(8-1)51(40-28-24-36(25-29-40)34-16-20-38(21-17-34)48-14-6-32-54-48)44-10-5-11-45-50(44)53(46)47-13-4-2-9-43(47)52(45)41-30-26-37(27-31-41)35-18-22-39(23-19-35)49-15-7-33-55-49/h1-33H.
What are the key properties of 8,14-bis[4-[4-(furan-2-yl)phenyl]phenyl]-1-aza-8,14-diborapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9(21),10,12,15,17,19-nonaene?
8,14-bis[4-[4-(furan-2-yl)phenyl]phenyl]-1-aza-8,14-diborapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9(21),10,12,15,17,19-nonaene has a molecular weight of 701.44 g/mol, XLogP of 8.67, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 8,14-bis[4-[4-(furan-2-yl)phenyl]phenyl]-1-aza-8,14-diborapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9(21),10,12,15,17,19-nonaene is sourced from PubChem (CID 169018568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).