5-(4-ethenylphenyl)-14-[3-(4-ethenylphenyl)phenyl]-8-phenyl-1-aza-8,14-diborapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15,17,19-nonaene

C46H33B2N — CID 169018667

IUPAC5-(4-ethenylphenyl)-14-[3-(4-ethenylphenyl)phenyl]-8-phenyl-1-aza-8,14-diborapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15,17,19-nonaene
SMILESC=Cc1ccc(-c2cccc(B3c4ccccc4N4c5ccc(-c6ccc(C=C)cc6)cc5B(c5ccccc5)c5cccc3c54)c2)cc1
InChIInChI=1S/C46H33B2N/c1-3-32-20-24-34(25-21-32)36-12-10-15-39(30-36)48-40-16-8-9-19-44(40)49-45-29-28-37(35-26-22-33(4-2)23-27-35)31-43(45)47(38-13-6-5-7-14-38)41-17-11-18-42(48)46(41)49/h3-31H,1-2H2
InChIKeySUZIURYSZSPGFT-UHFFFAOYSA-N
MW621.40 g/mol
LogP7.44
Rot. Bonds6

About 5-(4-ethenylphenyl)-14-[3-(4-ethenylphenyl)phenyl]-8-phenyl-1-aza-8,14-diborapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15,17,19-nonaene

5-(4-ethenylphenyl)-14-[3-(4-ethenylphenyl)phenyl]-8-phenyl-1-aza-8,14-diborapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15,17,19-nonaene (PubChem CID 169018667) has the molecular formula C46H33B2N and a molecular weight of 621.40 g/mol. Its IUPAC name is 5-(4-ethenylphenyl)-14-[3-(4-ethenylphenyl)phenyl]-8-phenyl-1-aza-8,14-diborapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15,17,19-nonaene.

Molecular Properties

Compound Name5-(4-ethenylphenyl)-14-[3-(4-ethenylphenyl)phenyl]-8-phenyl-1-aza-8,14-diborapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15,17,19-nonaene
PubChem CID169018667
Molecular FormulaC46H33B2N
Molecular Weight621.40 g/mol
Exact Mass621.28
IUPAC Name5-(4-ethenylphenyl)-14-[3-(4-ethenylphenyl)phenyl]-8-phenyl-1-aza-8,14-diborapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15,17,19-nonaene
SMILESC=Cc1ccc(-c2cccc(B3c4ccccc4N4c5ccc(-c6ccc(C=C)cc6)cc5B(c5ccccc5)c5cccc3c54)c2)cc1
InChIInChI=1S/C46H33B2N/c1-3-32-20-24-34(25-21-32)36-12-10-15-39(30-36)48-40-16-8-9-19-44(40)49-45-29-28-37(35-26-22-33(4-2)23-27-35)31-43(45)47(38-13-6-5-7-14-38)41-17-11-18-42(48)46(41)49/h3-31H,1-2H2
InChIKeySUZIURYSZSPGFT-UHFFFAOYSA-N
XLogP7.44
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500621.40
LogP ≤ 57.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 5-(4-ethenylphenyl)-14-[3-(4-ethenylphenyl)phenyl]-8-phenyl-1-aza-8,14-diborapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15,17,19-nonaene with MolForge

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Related Compounds

4,8-diphenyl-14-(4-phenylphenyl)-1-aza-8,14-diborapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15,17,19-nonaene
CID 169068729
4,17-bis(4-ethenylphenyl)-7,27-diphenyl-1,7,27-triaza-14,20-diboranonacyclo[17.13.1.12,6.120,28.08,13.015,33.021,26.014,35.032,34]pentatriaconta-2,4,6(35),8,10,12,15(33),16,18,21,23,25,28(34),29,31-pentadecaene
CID 169018569
4,18-ditert-butyl-8,14-bis(4-phenylphenyl)-1-aza-8,14-diborapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaene
CID 169068782
4-tert-butyl-14-(4-tert-butylphenyl)-17-[4-(5-methylfuran-2-yl)phenyl]-8-[3-[4-(5-methylfuran-2-yl)phenyl]phenyl]-1-aza-8,14-diborapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaene
CID 169018477
4-[4-(4-aminophenyl)-7,27-bis(4-tert-butylphenyl)-14,20-diaza-1,7,27-triboranonacyclo[17.13.1.12,6.120,28.08,13.015,33.021,26.014,35.032,34]pentatriaconta-2(35),3,5,8(13),9,11,15,17,19(33),21,23,25,28(34),29,31-pentadecaen-10-yl]aniline
CID 169018691
8,14-bis[4-[4-(furan-2-yl)phenyl]phenyl]-1-aza-8,14-diborapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9(21),10,12,15,17,19-nonaene
CID 169018568
9,13,32,35-tetraphenyl-41-thia-13,19,26,32-tetraza-1,6-diboraundecacyclo[25.11.1.12,5.16,14.03,26.04,19.07,12.020,25.031,39.033,38.018,40]hentetraconta-2,4,7(12),8,10,14(40),15,17,20,22,24,27,29,31(39),33(38),34,36-heptadecaene
CID 162739406
4,11,17-triphenyl-8,14-bis(3-phenylphenyl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaene
CID 167381179
4,8-diphenyl-14-(3,4,5-triphenylphenyl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15,17,19-nonaene
CID 167381288
14-cyclohexa-1,5-dien-1-yl-11-[(3E)-penta-1,3-dien-3-yl]-4,8-diphenyl-1-aza-8,14-diborapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaene
CID 174117137
11,16,22,30-tetrakis(4-phenylphenyl)-1,11,30-triaza-4,16,22-triboranonacyclo[15.11.1.16,26.02,15.03,12.04,27.05,10.021,29.023,28]triaconta-2(15),3(12),5,7,9,13,17,19,21(29),23(28),24,26-dodecaene
CID 174026008
11-(9,9-dimethylfluoren-2-yl)-14,14-dimethyl-8-phenyl-1-aza-8-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaene
CID 155605492

Frequently Asked Questions

What is the IUPAC name of 5-(4-ethenylphenyl)-14-[3-(4-ethenylphenyl)phenyl]-8-phenyl-1-aza-8,14-diborapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15,17,19-nonaene?
The IUPAC name of 5-(4-ethenylphenyl)-14-[3-(4-ethenylphenyl)phenyl]-8-phenyl-1-aza-8,14-diborapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15,17,19-nonaene (CID 169018667) is 5-(4-ethenylphenyl)-14-[3-(4-ethenylphenyl)phenyl]-8-phenyl-1-aza-8,14-diborapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15,17,19-nonaene.
What is the SMILES notation for 5-(4-ethenylphenyl)-14-[3-(4-ethenylphenyl)phenyl]-8-phenyl-1-aza-8,14-diborapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15,17,19-nonaene?
The canonical SMILES for 5-(4-ethenylphenyl)-14-[3-(4-ethenylphenyl)phenyl]-8-phenyl-1-aza-8,14-diborapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15,17,19-nonaene is C=Cc1ccc(-c2cccc(B3c4ccccc4N4c5ccc(-c6ccc(C=C)cc6)cc5B(c5ccccc5)c5cccc3c54)c2)cc1.
What is the InChIKey of 5-(4-ethenylphenyl)-14-[3-(4-ethenylphenyl)phenyl]-8-phenyl-1-aza-8,14-diborapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15,17,19-nonaene?
The InChIKey is SUZIURYSZSPGFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H33B2N/c1-3-32-20-24-34(25-21-32)36-12-10-15-39(30-36)48-40-16-8-9-19-44(40)49-45-29-28-37(35-26-22-33(4-2)23-27-35)31-43(45)47(38-13-6-5-7-14-38)41-17-11-18-42(48)46(41)49/h3-31H,1-2H2.
What are the key properties of 5-(4-ethenylphenyl)-14-[3-(4-ethenylphenyl)phenyl]-8-phenyl-1-aza-8,14-diborapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15,17,19-nonaene?
5-(4-ethenylphenyl)-14-[3-(4-ethenylphenyl)phenyl]-8-phenyl-1-aza-8,14-diborapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15,17,19-nonaene has a molecular weight of 621.40 g/mol, XLogP of 7.44, 6 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-ethenylphenyl)-14-[3-(4-ethenylphenyl)phenyl]-8-phenyl-1-aza-8,14-diborapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15,17,19-nonaene is sourced from PubChem (CID 169018667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).