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

C29H24BNO3S — CID 176647315

IUPAC5-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
SMILESCC1(C)OB(c2cccc3c2sc2ccc4ccc5nc(-c6ccccc6)oc5c4c23)OC1(C)C
InChIInChI=1S/C29H24BNO3S/c1-28(2)29(3,4)34-30(33-28)20-12-8-11-19-24-22(35-26(19)20)16-14-17-13-15-21-25(23(17)24)32-27(31-21)18-9-6-5-7-10-18/h5-16H,1-4H3
InChIKeyRRJNNRMGNYFFIP-UHFFFAOYSA-N
MW477.39 g/mol
LogP7.32
Rot. Bonds2

About 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

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 (PubChem CID 176647315) has the molecular formula C29H24BNO3S and a molecular weight of 477.39 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name5-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
PubChem CID176647315
Molecular FormulaC29H24BNO3S
Molecular Weight477.39 g/mol
Exact Mass477.16
IUPAC Name5-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
SMILESCC1(C)OB(c2cccc3c2sc2ccc4ccc5nc(-c6ccccc6)oc5c4c23)OC1(C)C
InChIInChI=1S/C29H24BNO3S/c1-28(2)29(3,4)34-30(33-28)20-12-8-11-19-24-22(35-26(19)20)16-14-17-13-15-21-25(23(17)24)32-27(31-21)18-9-6-5-7-10-18/h5-16H,1-4H3
InChIKeyRRJNNRMGNYFFIP-UHFFFAOYSA-N
XLogP7.32
TPSA44.49 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500477.39
LogP ≤ 57.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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Related Compounds

2-phenyl-8-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-[1]benzothiolo[2,3-g][1,3]benzoxazole
CID 171411458
4,4,5,5-tetramethyl-2-naphtho[2,1-b][1]benzothiol-8-yl-1,3,2-dioxaborolane
CID 140783596
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
2,4-diphenyl-6-[6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)dibenzothiophen-2-yl]-1,3,5-triazine
CID 153231491
2-phenyl-4-(3-phenylphenyl)-6-[6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)dibenzothiophen-2-yl]-1,3,5-triazine
CID 160994394
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
12-(4,6-diphenyl-1,3,5-triazin-2-yl)-5-phenyl-4-oxa-14-thia-6-azapentacyclo[11.7.0.02,10.03,7.015,20]icosa-1,3(7),5,8,10,12,15,17,19-nonaene
CID 176647000
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
9-(4-dibenzothiophen-1-yl-6-phenyl-1,3,5-triazin-2-yl)-2-phenylbenzo[g][1,3]benzoxazole
CID 176764410
4,4,5,5-tetramethyl-2-[1-(4-phenylphenyl)dibenzothiophen-2-yl]-1,3,2-dioxaborolane
CID 177281446
21-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-9-thia-20-azapentacyclo[11.8.0.02,10.03,8.014,19]henicosa-1(13),2(10),3,5,7,11,14,16,18,20-decaene
CID 145067308
18-[4-(3,5-diphenylphenyl)-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]-5-phenyl-4-oxa-11-thia-6-azapentacyclo[10.8.0.02,10.03,7.015,20]icosa-1(12),2(10),3(7),5,8,13,15(20),16,18-nonaene
CID 177086253

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC1(C)OB(c2cccc3c2sc2ccc4ccc5nc(-c6ccccc6)oc5c4c23)OC1(C)C.
What is the InChIKey of 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?
The InChIKey is RRJNNRMGNYFFIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H24BNO3S/c1-28(2)29(3,4)34-30(33-28)20-12-8-11-19-24-22(35-26(19)20)16-14-17-13-15-21-25(23(17)24)32-27(31-21)18-9-6-5-7-10-18/h5-16H,1-4H3.
What are the key properties of 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?
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 has a molecular weight of 477.39 g/mol, XLogP of 7.32, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 176647315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).