14-phenyl-18-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-oxa-15-azapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4,6,8,11,14,16(21),17,19-decaene

C31H26BNO3 — CID 140784197

IUPAC14-phenyl-18-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-oxa-15-azapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4,6,8,11,14,16(21),17,19-decaene
SMILESCC1(C)OB(c2ccc3c(c2)nc(-c2ccccc2)c2ccc4c5ccccc5oc4c23)OC1(C)C
InChIInChI=1S/C31H26BNO3/c1-30(2)31(3,4)36-32(35-30)20-14-15-23-25(18-20)33-28(19-10-6-5-7-11-19)24-17-16-22-21-12-8-9-13-26(21)34-29(22)27(23)24/h5-18H,1-4H3
InChIKeyGXXAXXINPOHGDF-UHFFFAOYSA-N
MW471.37 g/mol
LogP7.25
Rot. Bonds2

About 14-phenyl-18-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-oxa-15-azapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4,6,8,11,14,16(21),17,19-decaene

14-phenyl-18-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-oxa-15-azapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4,6,8,11,14,16(21),17,19-decaene (PubChem CID 140784197) has the molecular formula C31H26BNO3 and a molecular weight of 471.37 g/mol. Its IUPAC name is 14-phenyl-18-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-oxa-15-azapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4,6,8,11,14,16(21),17,19-decaene.

Molecular Properties

Compound Name14-phenyl-18-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-oxa-15-azapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4,6,8,11,14,16(21),17,19-decaene
PubChem CID140784197
Molecular FormulaC31H26BNO3
Molecular Weight471.37 g/mol
Exact Mass471.20
IUPAC Name14-phenyl-18-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-oxa-15-azapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4,6,8,11,14,16(21),17,19-decaene
SMILESCC1(C)OB(c2ccc3c(c2)nc(-c2ccccc2)c2ccc4c5ccccc5oc4c23)OC1(C)C
InChIInChI=1S/C31H26BNO3/c1-30(2)31(3,4)36-32(35-30)20-14-15-23-25(18-20)33-28(19-10-6-5-7-11-19)24-17-16-22-21-12-8-9-13-26(21)34-29(22)27(23)24/h5-18H,1-4H3
InChIKeyGXXAXXINPOHGDF-UHFFFAOYSA-N
XLogP7.25
TPSA44.49 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500471.37
LogP ≤ 57.25
H-Bond Donors ≤ 50
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 14-phenyl-18-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-oxa-15-azapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4,6,8,11,14,16(21),17,19-decaene with MolForge

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Related Compounds

2-phenyl-14-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-10-oxa-15-azapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1,3(11),4,6,8,12,14,16,18,20-decaene
CID 149196459
14-(3-methylphenyl)-3-oxa-15-azapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4,6,8,11,14,16,18,20-decaene
CID 146231120
6-phenyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-[1]benzothiolo[3,2-c]quinoline
CID 159434789
18-[4-(9,9-dimethyl-7-pyridin-3-ylfluoren-2-yl)phenyl]-14-phenyl-3-oxa-15-azapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4,6,8,11,14,16(21),17,19-decaene
CID 129119582
14-[4-[4-[2,6-bis(4-phenylphenyl)pyrimidin-4-yl]phenyl]phenyl]-3-oxa-15-azapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4,6,8,11,14,16,18,20-decaene
CID 129123553
4,4,5,5-tetramethyl-2-(4-naphtho[1,2-b][1]benzofuran-2-ylphenyl)-1,3,2-dioxaborolane
CID 177271256
4-phenyl-2-[8-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)dibenzofuran-1-yl]-[1]benzofuro[3,2-d]pyrimidine
CID 160968056
6-phenyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-[1]benzofuro[2,3-c]quinoline
CID 159694371
2-bromodibenzofuran;2-dibenzofuran-3-yl-4-(8-dibenzofuran-2-yldibenzofuran-3-yl)-6-phenyl-1,3,5-triazine;2-dibenzofuran-3-yl-4-phenyl-6-[8-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)dibenzofuran-3-yl]-1,3,5-triazine
CID 158135500
N-[4-(3-oxa-15-azapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4,6,8,11,14,16,18,20-decaen-14-yl)phenyl]-N-phenyldibenzofuran-3-amine
CID 129123934
2-[3-(4-dibenzofuran-2-yldibenzofuran-1-yl)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 161002793
14-[4-[2,6-bis(3-phenylphenyl)pyrimidin-4-yl]phenyl]-3-oxa-15-azapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4,6,8,11,14,16,18,20-decaene
CID 129123550

Frequently Asked Questions

What is the IUPAC name of 14-phenyl-18-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-oxa-15-azapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4,6,8,11,14,16(21),17,19-decaene?
The IUPAC name of 14-phenyl-18-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-oxa-15-azapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4,6,8,11,14,16(21),17,19-decaene (CID 140784197) is 14-phenyl-18-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-oxa-15-azapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4,6,8,11,14,16(21),17,19-decaene.
What is the SMILES notation for 14-phenyl-18-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-oxa-15-azapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4,6,8,11,14,16(21),17,19-decaene?
The canonical SMILES for 14-phenyl-18-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-oxa-15-azapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4,6,8,11,14,16(21),17,19-decaene is CC1(C)OB(c2ccc3c(c2)nc(-c2ccccc2)c2ccc4c5ccccc5oc4c23)OC1(C)C.
What is the InChIKey of 14-phenyl-18-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-oxa-15-azapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4,6,8,11,14,16(21),17,19-decaene?
The InChIKey is GXXAXXINPOHGDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H26BNO3/c1-30(2)31(3,4)36-32(35-30)20-14-15-23-25(18-20)33-28(19-10-6-5-7-11-19)24-17-16-22-21-12-8-9-13-26(21)34-29(22)27(23)24/h5-18H,1-4H3.
What are the key properties of 14-phenyl-18-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-oxa-15-azapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4,6,8,11,14,16(21),17,19-decaene?
14-phenyl-18-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-oxa-15-azapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4,6,8,11,14,16(21),17,19-decaene has a molecular weight of 471.37 g/mol, XLogP of 7.25, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 14-phenyl-18-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-oxa-15-azapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4,6,8,11,14,16(21),17,19-decaene is sourced from PubChem (CID 140784197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).