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

C41H33BN2O3 — CID 176647105

IUPAC5-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
SMILESCC1(C)OB(c2ccc3c4c5c(ccc6nc(-c7ccccc7)oc65)ccc4n(-c4cccc(-c5ccccc5)c4)c3c2)OC1(C)C
InChIInChI=1S/C41H33BN2O3/c1-40(2)41(3,4)47-42(46-40)30-20-21-32-35(25-30)44(31-17-11-16-29(24-31)26-12-7-5-8-13-26)34-23-19-27-18-22-33-38(36(27)37(32)34)45-39(43-33)28-14-9-6-10-15-28/h5-25H,1-4H3
InChIKeyJSMRTVKSZVROGF-UHFFFAOYSA-N
MW612.54 g/mol
LogP9.71
Rot. Bonds4

About 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

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 (PubChem CID 176647105) has the molecular formula C41H33BN2O3 and a molecular weight of 612.54 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name5-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
PubChem CID176647105
Molecular FormulaC41H33BN2O3
Molecular Weight612.54 g/mol
Exact Mass612.26
IUPAC Name5-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
SMILESCC1(C)OB(c2ccc3c4c5c(ccc6nc(-c7ccccc7)oc65)ccc4n(-c4cccc(-c5ccccc5)c4)c3c2)OC1(C)C
InChIInChI=1S/C41H33BN2O3/c1-40(2)41(3,4)47-42(46-40)30-20-21-32-35(25-30)44(31-17-11-16-29(24-31)26-12-7-5-8-13-26)34-23-19-27-18-22-33-38(36(27)37(32)34)45-39(43-33)28-14-9-6-10-15-28/h5-25H,1-4H3
InChIKeyJSMRTVKSZVROGF-UHFFFAOYSA-N
XLogP9.71
TPSA49.42 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500612.54
LogP ≤ 59.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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Related Compounds

7-phenyl-9-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzo[c]carbazole
CID 140743556
2,9-diphenyl-6-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-[1,3]oxazolo[4,5-b]carbazole
CID 144788220
2-(3-carbazol-9-ylphenyl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3-benzoxazole
CID 147786465
2-phenyl-8-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-[1]benzothiolo[2,3-g][1,3]benzoxazole
CID 171411458
18-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-5,14-diphenyl-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 176647004
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
6-[3-(4,6-diphenylpyrimidin-2-yl)phenyl]-2-phenyl-[1,3]oxazolo[4,5-c]carbazole
CID 118228651
3-bromo-6-phenyl-9-(3-phenylphenyl)carbazole;3-phenyl-6-(9-phenylcarbazol-3-yl)-9-(3-phenylphenyl)carbazole;9-phenyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)carbazole
CID 158301935
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-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
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
5-phenyl-N-(9-phenylcarbazol-3-yl)-N-(3-phenylphenyl)-4-oxa-6-azapentacyclo[11.8.0.02,10.03,7.016,21]henicosa-1(13),2(10),3(7),5,8,11,14,16(21),17,19-decaen-18-amine
CID 176631565

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC1(C)OB(c2ccc3c4c5c(ccc6nc(-c7ccccc7)oc65)ccc4n(-c4cccc(-c5ccccc5)c4)c3c2)OC1(C)C.
What is the InChIKey of 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?
The InChIKey is JSMRTVKSZVROGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H33BN2O3/c1-40(2)41(3,4)47-42(46-40)30-20-21-32-35(25-30)44(31-17-11-16-29(24-31)26-12-7-5-8-13-26)34-23-19-27-18-22-33-38(36(27)37(32)34)45-39(43-33)28-14-9-6-10-15-28/h5-25H,1-4H3.
What are the key properties of 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?
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 has a molecular weight of 612.54 g/mol, XLogP of 9.71, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 176647105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).