5-phenyl-17-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-6,11-dioxa-4-azapentacyclo[10.8.0.02,10.03,7.015,20]icosa-1(12),2(10),3(7),4,8,13,15(20),16,18-nonaene

C29H24BNO4 — CID 177086249

IUPAC5-phenyl-17-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-6,11-dioxa-4-azapentacyclo[10.8.0.02,10.03,7.015,20]icosa-1(12),2(10),3(7),4,8,13,15(20),16,18-nonaene
SMILESCC1(C)OB(c2ccc3c(ccc4oc5ccc6oc(-c7ccccc7)nc6c5c43)c2)OC1(C)C
InChIInChI=1S/C29H24BNO4/c1-28(2)29(3,4)35-30(34-28)19-11-12-20-18(16-19)10-13-21-24(20)25-22(32-21)14-15-23-26(25)31-27(33-23)17-8-6-5-7-9-17/h5-16H,1-4H3
InChIKeyTUEYOYAEDYBPGP-UHFFFAOYSA-N
MW461.33 g/mol
LogP6.85
Rot. Bonds2

About 5-phenyl-17-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-6,11-dioxa-4-azapentacyclo[10.8.0.02,10.03,7.015,20]icosa-1(12),2(10),3(7),4,8,13,15(20),16,18-nonaene

5-phenyl-17-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-6,11-dioxa-4-azapentacyclo[10.8.0.02,10.03,7.015,20]icosa-1(12),2(10),3(7),4,8,13,15(20),16,18-nonaene (PubChem CID 177086249) has the molecular formula C29H24BNO4 and a molecular weight of 461.33 g/mol. Its IUPAC name is 5-phenyl-17-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-6,11-dioxa-4-azapentacyclo[10.8.0.02,10.03,7.015,20]icosa-1(12),2(10),3(7),4,8,13,15(20),16,18-nonaene.

Molecular Properties

Compound Name5-phenyl-17-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-6,11-dioxa-4-azapentacyclo[10.8.0.02,10.03,7.015,20]icosa-1(12),2(10),3(7),4,8,13,15(20),16,18-nonaene
PubChem CID177086249
Molecular FormulaC29H24BNO4
Molecular Weight461.33 g/mol
Exact Mass461.18
IUPAC Name5-phenyl-17-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-6,11-dioxa-4-azapentacyclo[10.8.0.02,10.03,7.015,20]icosa-1(12),2(10),3(7),4,8,13,15(20),16,18-nonaene
SMILESCC1(C)OB(c2ccc3c(ccc4oc5ccc6oc(-c7ccccc7)nc6c5c43)c2)OC1(C)C
InChIInChI=1S/C29H24BNO4/c1-28(2)29(3,4)35-30(34-28)19-11-12-20-18(16-19)10-13-21-24(20)25-22(32-21)14-15-23-26(25)31-27(33-23)17-8-6-5-7-9-17/h5-16H,1-4H3
InChIKeyTUEYOYAEDYBPGP-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-17-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-6,11-dioxa-4-azapentacyclo[10.8.0.02,10.03,7.015,20]icosa-1(12),2(10),3(7),4,8,13,15(20),16,18-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

2-phenyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3-benzoxazole
CID 68572114
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
5-phenyl-18-[4-phenyl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]-6,11-dioxa-4-azapentacyclo[10.8.0.02,10.03,7.015,20]icosa-1(12),2(10),3(7),4,8,13,15(20),16,18-nonaene
CID 177086097
2,4-diphenyl-6-[7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)dibenzofuran-3-yl]-1,3,5-triazine
CID 166009424
4,4,5,5-tetramethyl-2-(7-phenyldibenzofuran-2-yl)-1,3,2-dioxaborolane
CID 168795820
5-phenyl-18-[4-phenyl-6-(2-phenylphenyl)-1,3,5-triazin-2-yl]-6,11-dioxa-4-azapentacyclo[10.8.0.02,10.03,7.015,20]icosa-1(12),2(10),3(7),4,8,13,15(20),16,18-nonaene
CID 177086271
2-phenyl-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzo[g][1,3]benzothiazole
CID 174066680
2-phenyl-8-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-[1]benzothiolo[2,3-g][1,3]benzoxazole
CID 171411458
17-[4-phenanthren-9-yl-6-(3-phenylphenyl)-1,3,5-triazin-2-yl]-5-phenyl-6,11-dioxa-4-azapentacyclo[10.8.0.02,10.03,7.015,20]icosa-1(12),2(10),3(7),4,8,13,15(20),16,18-nonaene
CID 177086299
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
2,3-bis(4-bromophenyl)quinoxaline;5-[4-[3-(4-bromophenyl)quinoxalin-2-yl]phenyl]-2-phenyl-1,3-benzoxazole;2-phenyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3-benzoxazole;2-phenyl-5-[4-[3-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]quinoxalin-2-yl]phenyl]-1,3-benzoxazole
CID 161180077
18-(4-naphthalen-2-yl-6-phenanthren-9-yl-1,3,5-triazin-2-yl)-5-phenyl-6,11-dioxa-4-azapentacyclo[10.8.0.02,10.03,7.015,20]icosa-1(12),2(10),3(7),4,8,13,15(20),16,18-nonaene
CID 177085945

Frequently Asked Questions

What is the IUPAC name of 5-phenyl-17-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-6,11-dioxa-4-azapentacyclo[10.8.0.02,10.03,7.015,20]icosa-1(12),2(10),3(7),4,8,13,15(20),16,18-nonaene?
The IUPAC name of 5-phenyl-17-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-6,11-dioxa-4-azapentacyclo[10.8.0.02,10.03,7.015,20]icosa-1(12),2(10),3(7),4,8,13,15(20),16,18-nonaene (CID 177086249) is 5-phenyl-17-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-6,11-dioxa-4-azapentacyclo[10.8.0.02,10.03,7.015,20]icosa-1(12),2(10),3(7),4,8,13,15(20),16,18-nonaene.
What is the SMILES notation for 5-phenyl-17-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-6,11-dioxa-4-azapentacyclo[10.8.0.02,10.03,7.015,20]icosa-1(12),2(10),3(7),4,8,13,15(20),16,18-nonaene?
The canonical SMILES for 5-phenyl-17-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-6,11-dioxa-4-azapentacyclo[10.8.0.02,10.03,7.015,20]icosa-1(12),2(10),3(7),4,8,13,15(20),16,18-nonaene is CC1(C)OB(c2ccc3c(ccc4oc5ccc6oc(-c7ccccc7)nc6c5c43)c2)OC1(C)C.
What is the InChIKey of 5-phenyl-17-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-6,11-dioxa-4-azapentacyclo[10.8.0.02,10.03,7.015,20]icosa-1(12),2(10),3(7),4,8,13,15(20),16,18-nonaene?
The InChIKey is TUEYOYAEDYBPGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H24BNO4/c1-28(2)29(3,4)35-30(34-28)19-11-12-20-18(16-19)10-13-21-24(20)25-22(32-21)14-15-23-26(25)31-27(33-23)17-8-6-5-7-9-17/h5-16H,1-4H3.
What are the key properties of 5-phenyl-17-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-6,11-dioxa-4-azapentacyclo[10.8.0.02,10.03,7.015,20]icosa-1(12),2(10),3(7),4,8,13,15(20),16,18-nonaene?
5-phenyl-17-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-6,11-dioxa-4-azapentacyclo[10.8.0.02,10.03,7.015,20]icosa-1(12),2(10),3(7),4,8,13,15(20),16,18-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-17-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-6,11-dioxa-4-azapentacyclo[10.8.0.02,10.03,7.015,20]icosa-1(12),2(10),3(7),4,8,13,15(20),16,18-nonaene is sourced from PubChem (CID 177086249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).