[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

C30H18BNO3 — CID 172624909

IUPAC[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
SMILESOB(O)c1ccc2oc3ccc(-n4c5cccc6c7ccccc7c7cccc4c7c65)cc3c2c1
InChIInChI=1S/C30H18BNO3/c33-31(34)17-11-13-27-23(15-17)24-16-18(12-14-28(24)35-27)32-25-9-3-7-21-19-5-1-2-6-20(19)22-8-4-10-26(32)30(22)29(21)25/h1-16,33-34H
InChIKeyYLYSCRGADWJEGT-UHFFFAOYSA-N
MW451.29 g/mol
LogP6.11
Rot. Bonds2

About [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

[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 (PubChem CID 172624909) has the molecular formula C30H18BNO3 and a molecular weight of 451.29 g/mol. Its IUPAC name is [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.

Molecular Properties

Compound Name[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
PubChem CID172624909
Molecular FormulaC30H18BNO3
Molecular Weight451.29 g/mol
Exact Mass451.14
IUPAC Name[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
SMILESOB(O)c1ccc2oc3ccc(-n4c5cccc6c7ccccc7c7cccc4c7c65)cc3c2c1
InChIInChI=1S/C30H18BNO3/c33-31(34)17-11-13-27-23(15-17)24-16-18(12-14-28(24)35-27)32-25-9-3-7-21-19-5-1-2-6-20(19)22-8-4-10-26(32)30(22)29(21)25/h1-16,33-34H
InChIKeyYLYSCRGADWJEGT-UHFFFAOYSA-N
XLogP6.11
TPSA58.53 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500451.29
LogP ≤ 56.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Analyze [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 with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(8-carbazol-9-yldibenzofuran-2-yl)boronic acid
CID 89433899
(18-carbazol-9-yl-9,14-dioxapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3(8),4,6,11,15(20),16,18-nonaen-5-yl)boronic acid
CID 59147189
[8-(9-phenylcarbazol-3-yl)dibenzofuran-2-yl]boronic acid
CID 70661114
19-[7-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzofuran-2-yl]-19-azapentacyclo[14.2.1.05,18.06,11.012,17]nonadeca-1,3,5(18),6,8,10,12(17),13,15-nonaene
CID 176917131
9-dibenzofuran-2-yl-4-methylcarbazole
CID 134235790
(8-carbazol-9-yldibenzothiophen-2-yl)boronic acid
CID 86730009
9-[8-[8-(8-carbazol-9-yldibenzofuran-2-yl)dibenzofuran-2-yl]dibenzofuran-2-yl]carbazole
CID 59348295
9-dibenzofuran-2-yl-14-[3-(3-phenylphenyl)phenyl]-9,14-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaene
CID 166961355
9-[8-[8-(8-carbazol-9-yldibenzofuran-2-yl)dibenzofuran-2-yl]dibenzofuran-2-yl]carbazole;9-[8-[3-[3-(8-carbazol-9-yldibenzofuran-2-yl)phenyl]phenyl]dibenzofuran-2-yl]carbazole
CID 158645763
14-[3-(9-oxa-14-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaen-14-yl)phenyl]-9-oxa-14-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaene
CID 67952738
3-carbazol-9-yl-9-(8-carbazol-9-yldibenzofuran-1-yl)carbazole
CID 176831663
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

Frequently Asked Questions

What is the IUPAC name of [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?
The IUPAC name of [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) is [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.
What is the SMILES notation for [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?
The canonical SMILES for [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 is OB(O)c1ccc2oc3ccc(-n4c5cccc6c7ccccc7c7cccc4c7c65)cc3c2c1.
What is the InChIKey of [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?
The InChIKey is YLYSCRGADWJEGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H18BNO3/c33-31(34)17-11-13-27-23(15-17)24-16-18(12-14-28(24)35-27)32-25-9-3-7-21-19-5-1-2-6-20(19)22-8-4-10-26(32)30(22)29(21)25/h1-16,33-34H.
What are the key properties of [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?
[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 has a molecular weight of 451.29 g/mol, XLogP of 6.11, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [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 is sourced from PubChem (CID 172624909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).