5-phenyl-12-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-4,14-dioxa-6-azapentacyclo[11.7.0.02,10.03,7.015,20]icosa-1(13),2(10),3(7),5,8,11,15,17,19-nonaene

C29H24BNO4 — CID 176647253

IUPAC5-phenyl-12-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-4,14-dioxa-6-azapentacyclo[11.7.0.02,10.03,7.015,20]icosa-1(13),2(10),3(7),5,8,11,15,17,19-nonaene
SMILESCC1(C)OB(c2cc3ccc4nc(-c5ccccc5)oc4c3c3c2oc2ccccc23)OC1(C)C
InChIInChI=1S/C29H24BNO4/c1-28(2)29(3,4)35-30(34-28)20-16-18-14-15-21-26(33-27(31-21)17-10-6-5-7-11-17)23(18)24-19-12-8-9-13-22(19)32-25(20)24/h5-16H,1-4H3
InChIKeyXPGSUMYYNNFAAL-UHFFFAOYSA-N
MW461.33 g/mol
LogP6.85
Rot. Bonds2

About 5-phenyl-12-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-4,14-dioxa-6-azapentacyclo[11.7.0.02,10.03,7.015,20]icosa-1(13),2(10),3(7),5,8,11,15,17,19-nonaene

5-phenyl-12-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-4,14-dioxa-6-azapentacyclo[11.7.0.02,10.03,7.015,20]icosa-1(13),2(10),3(7),5,8,11,15,17,19-nonaene (PubChem CID 176647253) has the molecular formula C29H24BNO4 and a molecular weight of 461.33 g/mol. Its IUPAC name is 5-phenyl-12-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-4,14-dioxa-6-azapentacyclo[11.7.0.02,10.03,7.015,20]icosa-1(13),2(10),3(7),5,8,11,15,17,19-nonaene.

Molecular Properties

Compound Name5-phenyl-12-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-4,14-dioxa-6-azapentacyclo[11.7.0.02,10.03,7.015,20]icosa-1(13),2(10),3(7),5,8,11,15,17,19-nonaene
PubChem CID176647253
Molecular FormulaC29H24BNO4
Molecular Weight461.33 g/mol
Exact Mass461.18
IUPAC Name5-phenyl-12-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-4,14-dioxa-6-azapentacyclo[11.7.0.02,10.03,7.015,20]icosa-1(13),2(10),3(7),5,8,11,15,17,19-nonaene
SMILESCC1(C)OB(c2cc3ccc4nc(-c5ccccc5)oc4c3c3c2oc2ccccc23)OC1(C)C
InChIInChI=1S/C29H24BNO4/c1-28(2)29(3,4)35-30(34-28)20-16-18-14-15-21-26(33-27(31-21)17-10-6-5-7-11-17)23(18)24-19-12-8-9-13-22(19)32-25(20)24/h5-16H,1-4H3
InChIKeyXPGSUMYYNNFAAL-UHFFFAOYSA-N
XLogP6.85
TPSA57.63 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500461.33
LogP ≤ 56.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 5-phenyl-12-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-4,14-dioxa-6-azapentacyclo[11.7.0.02,10.03,7.015,20]icosa-1(13),2(10),3(7),5,8,11,15,17,19-nonaene 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

5-phenyl-16-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-4-oxa-14-thia-6-azapentacyclo[11.7.0.02,10.03,7.015,20]icosa-1(13),2(10),3(7),5,8,11,15,17,19-nonaene
CID 176647315
4,4,5,5-tetramethyl-2-(1-phenylnaphtho[1,2-b][1]benzofuran-6-yl)-1,3,2-dioxaborolane
CID 176853425
2-phenyl-8-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-[1]benzothiolo[2,3-g][1,3]benzoxazole
CID 171411458
6-phenyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-[1]benzofuro[2,3-c]quinoline
CID 159694371
5-phenyl-14-(3-phenylphenyl)-17-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-4-oxa-6,14-diazapentacyclo[11.7.0.02,10.03,7.015,20]icosa-1(13),2(10),3(7),5,8,11,15(20),16,18-nonaene
CID 176647105
2-chloro-4,6-diphenyl-1,3,5-triazine;10-(4,6-diphenyl-1,3,5-triazin-2-yl)-2-phenylnaphtho[2,1-g][1,3]benzoxazole;2-phenyl-10-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)naphtho[2,1-g][1,3]benzoxazole
CID 161215133
4-phenyl-16-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-5-oxa-3-azapentacyclo[11.8.0.02,6.07,12.014,19]henicosa-1(13),2(6),3,7,9,11,14(19),15,17,20-decaene
CID 174101803
2-phenyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3-benzoxazole
CID 68572114
4,4,5,5-tetramethyl-2-[6-(3-phenylphenyl)dibenzofuran-1-yl]-1,3,2-dioxaborolane
CID 164808595
17-(4,6-diphenyl-1,3,5-triazin-2-yl)-5-phenyl-4,14-dioxa-6-azapentacyclo[11.7.0.02,10.03,7.015,20]icosa-1(13),2(10),3(7),5,8,11,15(20),16,18-nonaene
CID 176647114
4,4,5,5-tetramethyl-2-(4-methyldibenzofuran-1-yl)-1,3,2-dioxaborolane
CID 155603276
2-phenyl-5-[3-[4-phenyl-6-(6-phenylnaphthalen-2-yl)-1,3,5-triazin-2-yl]phenyl]-[1]benzofuro[2,3-g][1,3]benzoxazole
CID 167124484

Frequently Asked Questions

What is the IUPAC name of 5-phenyl-12-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-4,14-dioxa-6-azapentacyclo[11.7.0.02,10.03,7.015,20]icosa-1(13),2(10),3(7),5,8,11,15,17,19-nonaene?
The IUPAC name of 5-phenyl-12-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-4,14-dioxa-6-azapentacyclo[11.7.0.02,10.03,7.015,20]icosa-1(13),2(10),3(7),5,8,11,15,17,19-nonaene (CID 176647253) is 5-phenyl-12-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-4,14-dioxa-6-azapentacyclo[11.7.0.02,10.03,7.015,20]icosa-1(13),2(10),3(7),5,8,11,15,17,19-nonaene.
What is the SMILES notation for 5-phenyl-12-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-4,14-dioxa-6-azapentacyclo[11.7.0.02,10.03,7.015,20]icosa-1(13),2(10),3(7),5,8,11,15,17,19-nonaene?
The canonical SMILES for 5-phenyl-12-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-4,14-dioxa-6-azapentacyclo[11.7.0.02,10.03,7.015,20]icosa-1(13),2(10),3(7),5,8,11,15,17,19-nonaene is CC1(C)OB(c2cc3ccc4nc(-c5ccccc5)oc4c3c3c2oc2ccccc23)OC1(C)C.
What is the InChIKey of 5-phenyl-12-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-4,14-dioxa-6-azapentacyclo[11.7.0.02,10.03,7.015,20]icosa-1(13),2(10),3(7),5,8,11,15,17,19-nonaene?
The InChIKey is XPGSUMYYNNFAAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H24BNO4/c1-28(2)29(3,4)35-30(34-28)20-16-18-14-15-21-26(33-27(31-21)17-10-6-5-7-11-17)23(18)24-19-12-8-9-13-22(19)32-25(20)24/h5-16H,1-4H3.
What are the key properties of 5-phenyl-12-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-4,14-dioxa-6-azapentacyclo[11.7.0.02,10.03,7.015,20]icosa-1(13),2(10),3(7),5,8,11,15,17,19-nonaene?
5-phenyl-12-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-4,14-dioxa-6-azapentacyclo[11.7.0.02,10.03,7.015,20]icosa-1(13),2(10),3(7),5,8,11,15,17,19-nonaene has a molecular weight of 461.33 g/mol, XLogP of 6.85, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-phenyl-12-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-4,14-dioxa-6-azapentacyclo[11.7.0.02,10.03,7.015,20]icosa-1(13),2(10),3(7),5,8,11,15,17,19-nonaene is sourced from PubChem (CID 176647253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).