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

C41H33B2N — CID 174117137

IUPAC14-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
SMILESC=C/C(=C\C)c1cc2c3c(c1)B(c1ccccc1)c1ccc(-c4ccccc4)cc1N3c1ccccc1B2C1=CCCC=C1
InChIInChI=1S/C41H33B2N/c1-3-29(4-2)32-26-37-41-38(27-32)43(34-20-12-7-13-21-34)36-25-24-31(30-16-8-5-9-17-30)28-40(36)44(41)39-23-15-14-22-35(39)42(37)33-18-10-6-11-19-33/h3-5,7-10,12-28H,1,6,11H2,2H3/b29-4+
InChIKeyMTUZRSACVKGGCD-AIFPUMKXSA-N
MW561.35 g/mol
LogP6.98
Rot. Bonds5

About 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

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 (PubChem CID 174117137) has the molecular formula C41H33B2N and a molecular weight of 561.35 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name14-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
PubChem CID174117137
Molecular FormulaC41H33B2N
Molecular Weight561.35 g/mol
Exact Mass561.28
IUPAC Name14-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
SMILESC=C/C(=C\C)c1cc2c3c(c1)B(c1ccccc1)c1ccc(-c4ccccc4)cc1N3c1ccccc1B2C1=CCCC=C1
InChIInChI=1S/C41H33B2N/c1-3-29(4-2)32-26-37-41-38(27-32)43(34-20-12-7-13-21-34)36-25-24-31(30-16-8-5-9-17-30)28-40(36)44(41)39-23-15-14-22-35(39)42(37)33-18-10-6-11-19-33/h3-5,7-10,12-28H,1,6,11H2,2H3/b29-4+
InChIKeyMTUZRSACVKGGCD-AIFPUMKXSA-N
XLogP6.98
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500561.35
LogP ≤ 56.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 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 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
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
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
17,37-ditert-butyl-14,23,31,40-tetraphenyl-14,20,34,40-tetraza-1,7,27-triboratridecacyclo[33.11.1.12,6.17,15.03,34.04,27.05,20.08,13.021,26.028,33.039,47.041,46.019,48]nonatetraconta-2,4,6(49),8,10,12,15(48),16,18,21(26),22,24,28(33),29,31,35,37,39(47),41,43,45-henicosaene
CID 169037875
17-tert-butyl-7,27-bis(4-tert-butylphenyl)-4,24-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),8,10,12,15,17,19(33),21(26),22,24,28(34),29,31-pentadecaene
CID 169068707
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
7,27-bis(4-tert-butylphenyl)-4,10-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(13),9,11,15,17,19(33),21,23,25,28(34),29,31-pentadecaene
CID 169068772
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
5,11,17-tritert-butyl-8,14,22-triphenyl-1-aza-8,14,22-triborahexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaene
CID 167629406
8-(4-cyclohexa-1,5-dien-1-ylphenyl)-11-[4-methyl-3-[(Z)-prop-1-enyl]phenyl]-4,18-diphenyl-14-(4-phenylphenyl)-1,8,14-triazapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaene
CID 155588351
11-tert-butyl-8-(3,5-diphenylphenyl)-5,14-diphenyl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaene
CID 156624928
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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is C=C/C(=C\C)c1cc2c3c(c1)B(c1ccccc1)c1ccc(-c4ccccc4)cc1N3c1ccccc1B2C1=CCCC=C1.
What is the InChIKey of 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?
The InChIKey is MTUZRSACVKGGCD-AIFPUMKXSA-N. The full InChI is InChI=1S/C41H33B2N/c1-3-29(4-2)32-26-37-41-38(27-32)43(34-20-12-7-13-21-34)36-25-24-31(30-16-8-5-9-17-30)28-40(36)44(41)39-23-15-14-22-35(39)42(37)33-18-10-6-11-19-33/h3-5,7-10,12-28H,1,6,11H2,2H3/b29-4+.
What are the key properties of 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?
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 has a molecular weight of 561.35 g/mol, XLogP of 6.98, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 174117137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).