4-[2-(8-phenyldibenzofuran-4-yl)phenyl]-8,14,22-trioxa-1-borahexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaene

C42H23BO4 — CID 145373572

IUPAC4-[2-(8-phenyldibenzofuran-4-yl)phenyl]-8,14,22-trioxa-1-borahexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaene
SMILESc1ccc(-c2ccc3oc4c(-c5ccccc5-c5ccc6c7c5Oc5cccc8c5B7c5c(cccc5O6)O8)cccc4c3c2)cc1
InChIInChI=1S/C42H23BO4/c1-2-9-24(10-3-1)25-19-21-32-31(23-25)29-14-6-13-28(41(29)46-32)26-11-4-5-12-27(26)30-20-22-37-40-42(30)47-36-18-8-17-35-39(36)43(40)38-33(44-35)15-7-16-34(38)45-37/h1-23H
InChIKeyWDXLQGPLAHNLPS-UHFFFAOYSA-N
MW602.45 g/mol
LogP9.42
Rot. Bonds3

About 4-[2-(8-phenyldibenzofuran-4-yl)phenyl]-8,14,22-trioxa-1-borahexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaene

4-[2-(8-phenyldibenzofuran-4-yl)phenyl]-8,14,22-trioxa-1-borahexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaene (PubChem CID 145373572) has the molecular formula C42H23BO4 and a molecular weight of 602.45 g/mol. Its IUPAC name is 4-[2-(8-phenyldibenzofuran-4-yl)phenyl]-8,14,22-trioxa-1-borahexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaene.

Molecular Properties

Compound Name4-[2-(8-phenyldibenzofuran-4-yl)phenyl]-8,14,22-trioxa-1-borahexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaene
PubChem CID145373572
Molecular FormulaC42H23BO4
Molecular Weight602.45 g/mol
Exact Mass602.17
IUPAC Name4-[2-(8-phenyldibenzofuran-4-yl)phenyl]-8,14,22-trioxa-1-borahexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaene
SMILESc1ccc(-c2ccc3oc4c(-c5ccccc5-c5ccc6c7c5Oc5cccc8c5B7c5c(cccc5O6)O8)cccc4c3c2)cc1
InChIInChI=1S/C42H23BO4/c1-2-9-24(10-3-1)25-19-21-32-31(23-25)29-14-6-13-28(41(29)46-32)26-11-4-5-12-27(26)30-20-22-37-40-42(30)47-36-18-8-17-35-39(36)43(40)38-33(44-35)15-7-16-34(38)45-37/h1-23H
InChIKeyWDXLQGPLAHNLPS-UHFFFAOYSA-N
XLogP9.42
TPSA40.83 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500602.45
LogP ≤ 59.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 4-[2-(8-phenyldibenzofuran-4-yl)phenyl]-8,14,22-trioxa-1-borahexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaene with MolForge

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Related Compounds

6-[2-(10-dibenzofuran-4-ylanthracen-9-yl)phenyl]-8,14-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaene;10-[2-(10-dibenzofuran-2-ylanthracen-9-yl)phenyl]-8,14-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaene;6-[2-(10-naphtho[2,3-b][1]benzofuran-2-ylanthracen-9-yl)phenyl]-8,14-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaene
CID 158458812
6-phenyl-2-[4-(10-phenylanthracen-9-yl)phenyl]dibenzofuran
CID 170187740
10-(4-dibenzofuran-4-ylphenyl)-14-oxatetracyclo[13.4.0.02,7.08,13]nonadeca-1(19),2,4,6,8(13),9,11,15,17-nonaene
CID 122629685
2-phenyl-4-[4-(8-phenyldibenzofuran-4-yl)phenyl]-6-(4-phenylphenyl)-1,3,5-triazine
CID 168850254
4-N-(4-dibenzofuran-2-ylphenyl)-4-N-(4-dibenzofuran-4-ylphenyl)-1-N,1-N-bis(4-phenylphenyl)benzene-1,4-diamine
CID 58510699
4,6-diphenyl-2-[8-[4-(4-phenylphenyl)phenyl]dibenzofuran-4-yl]pyrimidine
CID 166952923
N,N-bis(4-dibenzofuran-4-ylphenyl)-4-(3-phenylphenyl)aniline;N,N-bis(4-dibenzofuran-4-ylphenyl)-4-(4-phenylphenyl)aniline;4-dibenzofuran-2-yl-N,N-bis(4-dibenzofuran-4-ylphenyl)aniline
CID 157477199
4-phenanthren-3-yl-N-[4-(6-phenyldibenzofuran-2-yl)phenyl]-N-[4-(2-phenylphenyl)phenyl]aniline
CID 168804844
2-phenyl-4-[6-(4-phenylphenyl)dibenzofuran-2-yl]-6-[3-(4-phenylphenyl)phenyl]-1,3,5-triazine
CID 164797229
N-(4-dibenzofuran-1-ylphenyl)-N-[4-(6-phenyldibenzofuran-2-yl)phenyl]-4-(4-phenylphenyl)aniline
CID 168805047
N-[4-(6-phenyldibenzofuran-2-yl)phenyl]-N-[4-[2-(2-phenylphenyl)phenyl]phenyl]dibenzofuran-4-amine
CID 168805440
2-[2-(2-chlorophenyl)phenyl]-6-phenyldibenzofuran
CID 177177846

Frequently Asked Questions

What is the IUPAC name of 4-[2-(8-phenyldibenzofuran-4-yl)phenyl]-8,14,22-trioxa-1-borahexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaene?
The IUPAC name of 4-[2-(8-phenyldibenzofuran-4-yl)phenyl]-8,14,22-trioxa-1-borahexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaene (CID 145373572) is 4-[2-(8-phenyldibenzofuran-4-yl)phenyl]-8,14,22-trioxa-1-borahexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaene.
What is the SMILES notation for 4-[2-(8-phenyldibenzofuran-4-yl)phenyl]-8,14,22-trioxa-1-borahexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaene?
The canonical SMILES for 4-[2-(8-phenyldibenzofuran-4-yl)phenyl]-8,14,22-trioxa-1-borahexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaene is c1ccc(-c2ccc3oc4c(-c5ccccc5-c5ccc6c7c5Oc5cccc8c5B7c5c(cccc5O6)O8)cccc4c3c2)cc1.
What is the InChIKey of 4-[2-(8-phenyldibenzofuran-4-yl)phenyl]-8,14,22-trioxa-1-borahexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaene?
The InChIKey is WDXLQGPLAHNLPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H23BO4/c1-2-9-24(10-3-1)25-19-21-32-31(23-25)29-14-6-13-28(41(29)46-32)26-11-4-5-12-27(26)30-20-22-37-40-42(30)47-36-18-8-17-35-39(36)43(40)38-33(44-35)15-7-16-34(38)45-37/h1-23H.
What are the key properties of 4-[2-(8-phenyldibenzofuran-4-yl)phenyl]-8,14,22-trioxa-1-borahexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaene?
4-[2-(8-phenyldibenzofuran-4-yl)phenyl]-8,14,22-trioxa-1-borahexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaene has a molecular weight of 602.45 g/mol, XLogP of 9.42, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(8-phenyldibenzofuran-4-yl)phenyl]-8,14,22-trioxa-1-borahexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaene is sourced from PubChem (CID 145373572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).