[18-[2-[(1Z,3Z)-penta-1,3-dienyl]indol-1-yl]-10,14-dioxapentacyclo[11.7.0.03,11.04,9.015,20]icosa-1,3(11),4(9),5,12,15(20),16,18-octaen-6-yl]boronic acid

C31H24BNO4 — CID 143905959

IUPAC[18-[2-[(1Z,3Z)-penta-1,3-dienyl]indol-1-yl]-10,14-dioxapentacyclo[11.7.0.03,11.04,9.015,20]icosa-1,3(11),4(9),5,12,15(20),16,18-octaen-6-yl]boronic acid
SMILESC/C=C\C=C/c1cc2ccccc2n1-c1ccc2oc3cc4oc5c(c4cc3c2c1)C=C(B(O)O)CC5
InChIInChI=1S/C31H24BNO4/c1-2-3-4-8-21-14-19-7-5-6-9-27(19)33(21)22-11-13-29-24(16-22)26-17-25-23-15-20(32(34)35)10-12-28(23)36-30(25)18-31(26)37-29/h2-9,11,13-18,34-35H,10,12H2,1H3/b3-2-,8-4-
InChIKeyNOXFNPRIDOQAQG-BGRWSDHPSA-N
MW485.35 g/mol
LogP7.21
Rot. Bonds4

About [18-[2-[(1Z,3Z)-penta-1,3-dienyl]indol-1-yl]-10,14-dioxapentacyclo[11.7.0.03,11.04,9.015,20]icosa-1,3(11),4(9),5,12,15(20),16,18-octaen-6-yl]boronic acid

[18-[2-[(1Z,3Z)-penta-1,3-dienyl]indol-1-yl]-10,14-dioxapentacyclo[11.7.0.03,11.04,9.015,20]icosa-1,3(11),4(9),5,12,15(20),16,18-octaen-6-yl]boronic acid (PubChem CID 143905959) has the molecular formula C31H24BNO4 and a molecular weight of 485.35 g/mol. Its IUPAC name is [18-[2-[(1Z,3Z)-penta-1,3-dienyl]indol-1-yl]-10,14-dioxapentacyclo[11.7.0.03,11.04,9.015,20]icosa-1,3(11),4(9),5,12,15(20),16,18-octaen-6-yl]boronic acid.

Molecular Properties

Compound Name[18-[2-[(1Z,3Z)-penta-1,3-dienyl]indol-1-yl]-10,14-dioxapentacyclo[11.7.0.03,11.04,9.015,20]icosa-1,3(11),4(9),5,12,15(20),16,18-octaen-6-yl]boronic acid
PubChem CID143905959
Molecular FormulaC31H24BNO4
Molecular Weight485.35 g/mol
Exact Mass485.18
IUPAC Name[18-[2-[(1Z,3Z)-penta-1,3-dienyl]indol-1-yl]-10,14-dioxapentacyclo[11.7.0.03,11.04,9.015,20]icosa-1,3(11),4(9),5,12,15(20),16,18-octaen-6-yl]boronic acid
SMILESC/C=C\C=C/c1cc2ccccc2n1-c1ccc2oc3cc4oc5c(c4cc3c2c1)C=C(B(O)O)CC5
InChIInChI=1S/C31H24BNO4/c1-2-3-4-8-21-14-19-7-5-6-9-27(19)33(21)22-11-13-29-24(16-22)26-17-25-23-15-20(32(34)35)10-12-28(23)36-30(25)18-31(26)37-29/h2-9,11,13-18,34-35H,10,12H2,1H3/b3-2-,8-4-
InChIKeyNOXFNPRIDOQAQG-BGRWSDHPSA-N
XLogP7.21
TPSA71.67 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500485.35
LogP ≤ 57.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze [18-[2-[(1Z,3Z)-penta-1,3-dienyl]indol-1-yl]-10,14-dioxapentacyclo[11.7.0.03,11.04,9.015,20]icosa-1,3(11),4(9),5,12,15(20),16,18-octaen-6-yl]boronic acid with MolForge

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Related Compounds

9-[8-[4-(8-carbazol-9-yldibenzofuran-2-yl)phenyl]-6,7-dihydrodibenzofuran-2-yl]carbazole
CID 149288215
1-cyclohexa-1,5-dien-1-yl-2-[(1Z,3Z)-penta-1,3-dienyl]indole
CID 145348844
(8-carbazol-9-yldibenzofuran-2-yl)boronic acid
CID 89433899
9-(16-naphthalen-2-yl-10,20-dioxapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1,3(11),4(9),5,7,12,14(19),15,17-nonaen-6-yl)carbazole
CID 59147212
9-[8-[(3Z)-penta-1,3-dien-2-yl]dibenzofuran-2-yl]carbazole
CID 144541208
9-[16-(16-carbazol-9-yl-10,20-dioxapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1(13),2,4(9),5,7,11,14(19),15,17-nonaen-6-yl)-10,20-dioxapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1,3(11),4(9),5,7,12,14(19),15,17-nonaen-6-yl]carbazole
CID 59147197
8,14,22-tris(naphtho[2,3-b][1]benzofuran-2-yl)-8,14,22-triaza-1-stibahexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-2,4,6,9(21),10,12,15,17,19-nonaene
CID 140849216
9-[18-[3,5-bis(18-carbazol-9-yl-10,14-dioxapentacyclo[11.7.0.03,11.04,9.015,20]icosa-1(13),2,4(9),5,7,11,15(20),16,18-nonaen-6-yl)phenyl]-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-nonaen-6-yl]carbazole;9-[18-[3-(18-carbazol-9-yl-10,14-dioxapentacyclo[11.7.0.03,11.04,9.015,20]icosa-1(13),2,4(9),5,7,11,15(20),16,18-nonaen-6-yl)phenyl]-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-nonaen-6-yl]carbazole;9-[18-[4-(18-carbazol-9-yl-10,14-dioxapentacyclo[11.7.0.03,11.04,9.015,20]icosa-1(13),2,4(9),5,7,11,15(20),16,18-nonaen-6-yl)phenyl]-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-nonaen-6-yl]carbazole
CID 159892311
9-[8-[8-(8-carbazol-9-yldibenzofuran-2-yl)dibenzofuran-2-yl]dibenzofuran-2-yl]carbazole
CID 59348295
9-dibenzofuran-2-yl-3-(14-oxaheptacyclo[15.12.0.03,15.04,13.05,10.018,23.024,29]nonacosa-1,3(15),4(13),5,7,9,11,16,18,20,22,24(29),25,27-tetradecaen-26-yl)carbazole
CID 154600343
[8-(19-azapentacyclo[14.2.1.05,18.06,11.012,17]nonadeca-1,3,5(18),6,8,10,12(17),13,15-nonaen-19-yl)dibenzofuran-2-yl]boronic acid
CID 172624909
CID 161494489
CID 161494489

Frequently Asked Questions

What is the IUPAC name of [18-[2-[(1Z,3Z)-penta-1,3-dienyl]indol-1-yl]-10,14-dioxapentacyclo[11.7.0.03,11.04,9.015,20]icosa-1,3(11),4(9),5,12,15(20),16,18-octaen-6-yl]boronic acid?
The IUPAC name of [18-[2-[(1Z,3Z)-penta-1,3-dienyl]indol-1-yl]-10,14-dioxapentacyclo[11.7.0.03,11.04,9.015,20]icosa-1,3(11),4(9),5,12,15(20),16,18-octaen-6-yl]boronic acid (CID 143905959) is [18-[2-[(1Z,3Z)-penta-1,3-dienyl]indol-1-yl]-10,14-dioxapentacyclo[11.7.0.03,11.04,9.015,20]icosa-1,3(11),4(9),5,12,15(20),16,18-octaen-6-yl]boronic acid.
What is the SMILES notation for [18-[2-[(1Z,3Z)-penta-1,3-dienyl]indol-1-yl]-10,14-dioxapentacyclo[11.7.0.03,11.04,9.015,20]icosa-1,3(11),4(9),5,12,15(20),16,18-octaen-6-yl]boronic acid?
The canonical SMILES for [18-[2-[(1Z,3Z)-penta-1,3-dienyl]indol-1-yl]-10,14-dioxapentacyclo[11.7.0.03,11.04,9.015,20]icosa-1,3(11),4(9),5,12,15(20),16,18-octaen-6-yl]boronic acid is C/C=C\C=C/c1cc2ccccc2n1-c1ccc2oc3cc4oc5c(c4cc3c2c1)C=C(B(O)O)CC5.
What is the InChIKey of [18-[2-[(1Z,3Z)-penta-1,3-dienyl]indol-1-yl]-10,14-dioxapentacyclo[11.7.0.03,11.04,9.015,20]icosa-1,3(11),4(9),5,12,15(20),16,18-octaen-6-yl]boronic acid?
The InChIKey is NOXFNPRIDOQAQG-BGRWSDHPSA-N. The full InChI is InChI=1S/C31H24BNO4/c1-2-3-4-8-21-14-19-7-5-6-9-27(19)33(21)22-11-13-29-24(16-22)26-17-25-23-15-20(32(34)35)10-12-28(23)36-30(25)18-31(26)37-29/h2-9,11,13-18,34-35H,10,12H2,1H3/b3-2-,8-4-.
What are the key properties of [18-[2-[(1Z,3Z)-penta-1,3-dienyl]indol-1-yl]-10,14-dioxapentacyclo[11.7.0.03,11.04,9.015,20]icosa-1,3(11),4(9),5,12,15(20),16,18-octaen-6-yl]boronic acid?
[18-[2-[(1Z,3Z)-penta-1,3-dienyl]indol-1-yl]-10,14-dioxapentacyclo[11.7.0.03,11.04,9.015,20]icosa-1,3(11),4(9),5,12,15(20),16,18-octaen-6-yl]boronic acid has a molecular weight of 485.35 g/mol, XLogP of 7.21, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [18-[2-[(1Z,3Z)-penta-1,3-dienyl]indol-1-yl]-10,14-dioxapentacyclo[11.7.0.03,11.04,9.015,20]icosa-1,3(11),4(9),5,12,15(20),16,18-octaen-6-yl]boronic acid is sourced from PubChem (CID 143905959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).