6-[4-[4-[8-(aminomethyl)dibenzofuran-1-yl]phenyl]phenyl]benzene-1,2,3,4,5-pentol;1-cyclohexa-1,3-dien-1-yl-3-(1-phenylethyl)benzene

C51H43NO6 — CID 142352930

IUPAC6-[4-[4-[8-(aminomethyl)dibenzofuran-1-yl]phenyl]phenyl]benzene-1,2,3,4,5-pentol;1-cyclohexa-1,3-dien-1-yl-3-(1-phenylethyl)benzene
SMILESCC(c1ccccc1)c1cccc(C2=CC=CCC2)c1.NCc1ccc2oc3cccc(-c4ccc(-c5ccc(-c6c(O)c(O)c(O)c(O)c6O)cc5)cc4)c3c2c1
InChIInChI=1S/C31H23NO6.C20H20/c32-15-16-4-13-23-22(14-16)26-21(2-1-3-24(26)38-23)19-9-5-17(6-10-19)18-7-11-20(12-8-18)25-27(33)29(35)31(37)30(36)28(25)34;1-16(17-9-4-2-5-10-17)19-13-8-14-20(15-19)18-11-6-3-7-12-18/h1-14,33-37H,15,32H2;2-6,8-11,13-16H,7,12H2,1H3
InChIKeyJADPONHVSSGRFR-UHFFFAOYSA-N
MW765.91 g/mol
LogP12.15
Rot. Bonds7

About 6-[4-[4-[8-(aminomethyl)dibenzofuran-1-yl]phenyl]phenyl]benzene-1,2,3,4,5-pentol;1-cyclohexa-1,3-dien-1-yl-3-(1-phenylethyl)benzene

6-[4-[4-[8-(aminomethyl)dibenzofuran-1-yl]phenyl]phenyl]benzene-1,2,3,4,5-pentol;1-cyclohexa-1,3-dien-1-yl-3-(1-phenylethyl)benzene (PubChem CID 142352930) has the molecular formula C51H43NO6 and a molecular weight of 765.91 g/mol. Its IUPAC name is 6-[4-[4-[8-(aminomethyl)dibenzofuran-1-yl]phenyl]phenyl]benzene-1,2,3,4,5-pentol;1-cyclohexa-1,3-dien-1-yl-3-(1-phenylethyl)benzene.

Molecular Properties

Compound Name6-[4-[4-[8-(aminomethyl)dibenzofuran-1-yl]phenyl]phenyl]benzene-1,2,3,4,5-pentol;1-cyclohexa-1,3-dien-1-yl-3-(1-phenylethyl)benzene
PubChem CID142352930
Molecular FormulaC51H43NO6
Molecular Weight765.91 g/mol
Exact Mass765.31
IUPAC Name6-[4-[4-[8-(aminomethyl)dibenzofuran-1-yl]phenyl]phenyl]benzene-1,2,3,4,5-pentol;1-cyclohexa-1,3-dien-1-yl-3-(1-phenylethyl)benzene
SMILESCC(c1ccccc1)c1cccc(C2=CC=CCC2)c1.NCc1ccc2oc3cccc(-c4ccc(-c5ccc(-c6c(O)c(O)c(O)c(O)c6O)cc5)cc4)c3c2c1
InChIInChI=1S/C31H23NO6.C20H20/c32-15-16-4-13-23-22(14-16)26-21(2-1-3-24(26)38-23)19-9-5-17(6-10-19)18-7-11-20(12-8-18)25-27(33)29(35)31(37)30(36)28(25)34;1-16(17-9-4-2-5-10-17)19-13-8-14-20(15-19)18-11-6-3-7-12-18/h1-14,33-37H,15,32H2;2-6,8-11,13-16H,7,12H2,1H3
InChIKeyJADPONHVSSGRFR-UHFFFAOYSA-N
XLogP12.15
TPSA140.31 Ų
H-Bond Donors6
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms58
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500765.91
LogP ≤ 512.15
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'hydroquinone', 'substructure': 'N/A'}

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Related Compounds

1-[10-(3-cyclohexa-1,3-dien-1-ylphenyl)anthracen-9-yl]-8-phenyldibenzofuran
CID 174290733
8-(8-cyclohexa-1,3-dien-1-yldibenzofuran-2-yl)-16-(8-phenyldibenzofuran-2-yl)-10,14-dioxapentacyclo[11.7.0.03,11.04,9.015,20]icosa-1,3(11),4(9),5,7,12,15(20),16,18-nonaene
CID 163487092
2-[7-[8-(4-cyclohexa-1,3-dien-1-ylphenyl)dibenzofuran-1-yl]naphthalen-2-yl]-4-dibenzofuran-1-yl-6-naphthalen-2-yl-1,3,5-triazine
CID 167007621
2-cyclohexa-1,3-dien-1-yl-4-dibenzofuran-4-yl-6-(7,9-diphenyldibenzofuran-2-yl)-1,3,5-triazine
CID 171430910
6-[10-(4-cyclohexa-1,3-dien-1-ylphenyl)anthracen-9-yl]-10,20-dioxapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1,3(11),4(9),5,7,12,14,16,18-nonaene
CID 163460891
1-(10-phenylanthracen-9-yl)-8-[2-(4-phenylphenyl)phenyl]dibenzofuran
CID 134471897
1-cyclohexa-1,3-dien-1-yl-3-phenylbenzene;ethane
CID 144938549
2-cyclohexa-1,3-dien-1-yl-4-phenyl-6-[8-(4-pyridin-2-ylphenyl)dibenzofuran-1-yl]-1,3,5-triazine
CID 142353221
1-(10-phenylanthracen-9-yl)-9-[4-[9-phenyl-10-(8-phenyldibenzofuran-1-yl)anthracen-2-yl]phenyl]dibenzofuran
CID 139396293
N-(4-cyclohexa-1,3-dien-1-ylphenyl)-8-phenyl-N-(3-phenylcyclohexa-1,5-dien-1-yl)dibenzofuran-1-amine;methanamine
CID 142352999
[8-(5-phenylcyclohexa-1,5-dien-1-yl)dibenzofuran-1-yl]methanamine
CID 145447503
2-[9-(4-cyclohexa-1,3-dien-1-ylphenyl)dibenzofuran-1-yl]-4-naphthalen-2-yl-6-(4-naphthalen-1-ylphenyl)-1,3,5-triazine
CID 167007246

Frequently Asked Questions

What is the IUPAC name of 6-[4-[4-[8-(aminomethyl)dibenzofuran-1-yl]phenyl]phenyl]benzene-1,2,3,4,5-pentol;1-cyclohexa-1,3-dien-1-yl-3-(1-phenylethyl)benzene?
The IUPAC name of 6-[4-[4-[8-(aminomethyl)dibenzofuran-1-yl]phenyl]phenyl]benzene-1,2,3,4,5-pentol;1-cyclohexa-1,3-dien-1-yl-3-(1-phenylethyl)benzene (CID 142352930) is 6-[4-[4-[8-(aminomethyl)dibenzofuran-1-yl]phenyl]phenyl]benzene-1,2,3,4,5-pentol;1-cyclohexa-1,3-dien-1-yl-3-(1-phenylethyl)benzene.
What is the SMILES notation for 6-[4-[4-[8-(aminomethyl)dibenzofuran-1-yl]phenyl]phenyl]benzene-1,2,3,4,5-pentol;1-cyclohexa-1,3-dien-1-yl-3-(1-phenylethyl)benzene?
The canonical SMILES for 6-[4-[4-[8-(aminomethyl)dibenzofuran-1-yl]phenyl]phenyl]benzene-1,2,3,4,5-pentol;1-cyclohexa-1,3-dien-1-yl-3-(1-phenylethyl)benzene is CC(c1ccccc1)c1cccc(C2=CC=CCC2)c1.NCc1ccc2oc3cccc(-c4ccc(-c5ccc(-c6c(O)c(O)c(O)c(O)c6O)cc5)cc4)c3c2c1.
What is the InChIKey of 6-[4-[4-[8-(aminomethyl)dibenzofuran-1-yl]phenyl]phenyl]benzene-1,2,3,4,5-pentol;1-cyclohexa-1,3-dien-1-yl-3-(1-phenylethyl)benzene?
The InChIKey is JADPONHVSSGRFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H23NO6.C20H20/c32-15-16-4-13-23-22(14-16)26-21(2-1-3-24(26)38-23)19-9-5-17(6-10-19)18-7-11-20(12-8-18)25-27(33)29(35)31(37)30(36)28(25)34;1-16(17-9-4-2-5-10-17)19-13-8-14-20(15-19)18-11-6-3-7-12-18/h1-14,33-37H,15,32H2;2-6,8-11,13-16H,7,12H2,1H3.
What are the key properties of 6-[4-[4-[8-(aminomethyl)dibenzofuran-1-yl]phenyl]phenyl]benzene-1,2,3,4,5-pentol;1-cyclohexa-1,3-dien-1-yl-3-(1-phenylethyl)benzene?
6-[4-[4-[8-(aminomethyl)dibenzofuran-1-yl]phenyl]phenyl]benzene-1,2,3,4,5-pentol;1-cyclohexa-1,3-dien-1-yl-3-(1-phenylethyl)benzene has a molecular weight of 765.91 g/mol, XLogP of 12.15, 7 rotatable bonds, 6 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[4-[4-[8-(aminomethyl)dibenzofuran-1-yl]phenyl]phenyl]benzene-1,2,3,4,5-pentol;1-cyclohexa-1,3-dien-1-yl-3-(1-phenylethyl)benzene is sourced from PubChem (CID 142352930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).