3-[15,23-diphenyl-19-(4-phenylphenyl)-2,19-diaza-1-boraheptacyclo[12.11.1.12,9.03,8.018,26.020,25.013,27]heptacosa-3,5,7,9(27),10,12,14,16,18(26),20(25),21,23-dodecaen-16-yl]benzonitrile

C55H34BN3 — CID 166084530

IUPAC3-[15,23-diphenyl-19-(4-phenylphenyl)-2,19-diaza-1-boraheptacyclo[12.11.1.12,9.03,8.018,26.020,25.013,27]heptacosa-3,5,7,9(27),10,12,14,16,18(26),20(25),21,23-dodecaen-16-yl]benzonitrile
SMILESN#Cc1cccc(-c2cc3c4c(c2-c2ccccc2)-c2cccc5c6ccccc6n(c25)B4c2cc(-c4ccccc4)ccc2N3c2ccc(-c3ccccc3)cc2)c1
InChIInChI=1S/C55H34BN3/c57-35-36-14-12-21-42(32-36)47-34-51-54-53(52(47)40-19-8-3-9-20-40)46-24-13-23-45-44-22-10-11-25-49(44)59(55(45)46)56(54)48-33-41(38-17-6-2-7-18-38)28-31-50(48)58(51)43-29-26-39(27-30-43)37-15-4-1-5-16-37/h1-34H
InChIKeySQRTWGWDOMEDTP-UHFFFAOYSA-N
MW747.71 g/mol
LogP12.75
Rot. Bonds5

About 3-[15,23-diphenyl-19-(4-phenylphenyl)-2,19-diaza-1-boraheptacyclo[12.11.1.12,9.03,8.018,26.020,25.013,27]heptacosa-3,5,7,9(27),10,12,14,16,18(26),20(25),21,23-dodecaen-16-yl]benzonitrile

3-[15,23-diphenyl-19-(4-phenylphenyl)-2,19-diaza-1-boraheptacyclo[12.11.1.12,9.03,8.018,26.020,25.013,27]heptacosa-3,5,7,9(27),10,12,14,16,18(26),20(25),21,23-dodecaen-16-yl]benzonitrile (PubChem CID 166084530) has the molecular formula C55H34BN3 and a molecular weight of 747.71 g/mol. Its IUPAC name is 3-[15,23-diphenyl-19-(4-phenylphenyl)-2,19-diaza-1-boraheptacyclo[12.11.1.12,9.03,8.018,26.020,25.013,27]heptacosa-3,5,7,9(27),10,12,14,16,18(26),20(25),21,23-dodecaen-16-yl]benzonitrile.

Molecular Properties

Compound Name3-[15,23-diphenyl-19-(4-phenylphenyl)-2,19-diaza-1-boraheptacyclo[12.11.1.12,9.03,8.018,26.020,25.013,27]heptacosa-3,5,7,9(27),10,12,14,16,18(26),20(25),21,23-dodecaen-16-yl]benzonitrile
PubChem CID166084530
Molecular FormulaC55H34BN3
Molecular Weight747.71 g/mol
Exact Mass747.28
IUPAC Name3-[15,23-diphenyl-19-(4-phenylphenyl)-2,19-diaza-1-boraheptacyclo[12.11.1.12,9.03,8.018,26.020,25.013,27]heptacosa-3,5,7,9(27),10,12,14,16,18(26),20(25),21,23-dodecaen-16-yl]benzonitrile
SMILESN#Cc1cccc(-c2cc3c4c(c2-c2ccccc2)-c2cccc5c6ccccc6n(c25)B4c2cc(-c4ccccc4)ccc2N3c2ccc(-c3ccccc3)cc2)c1
InChIInChI=1S/C55H34BN3/c57-35-36-14-12-21-42(32-36)47-34-51-54-53(52(47)40-19-8-3-9-20-40)46-24-13-23-45-44-22-10-11-25-49(44)59(55(45)46)56(54)48-33-41(38-17-6-2-7-18-38)28-31-50(48)58(51)43-29-26-39(27-30-43)37-15-4-1-5-16-37/h1-34H
InChIKeySQRTWGWDOMEDTP-UHFFFAOYSA-N
XLogP12.75
TPSA31.96 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms59
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500747.71
LogP ≤ 512.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 3-[15,23-diphenyl-19-(4-phenylphenyl)-2,19-diaza-1-boraheptacyclo[12.11.1.12,9.03,8.018,26.020,25.013,27]heptacosa-3,5,7,9(27),10,12,14,16,18(26),20(25),21,23-dodecaen-16-yl]benzonitrile with MolForge

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Related Compounds

19-(3,5-diphenylphenyl)-16-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-15-phenyl-2,19-diaza-1-boraheptacyclo[12.11.1.12,9.03,8.018,26.020,25.013,27]heptacosa-3,5,7,9(27),10,12,14,16,18(26),20,22,24-dodecaene
CID 171739835
3-[19-(3,5-diphenylphenyl)-15-methyl-6,11-diphenyl-2,19-diaza-1-boraheptacyclo[12.11.1.12,9.03,8.018,26.020,25.013,27]heptacosa-3(8),4,6,9(27),10,12,14,16,18(26),20,22,24-dodecaen-16-yl]benzonitrile
CID 171739828
3-[6,11-bis(2,6-dimethylphenyl)-15-methyl-19-phenyl-2,19-diaza-1-boraheptacyclo[12.11.1.12,9.03,8.018,26.020,25.013,27]heptacosa-3(8),4,6,9(27),10,12,14,16,18(26),20,22,24-dodecaen-16-yl]benzonitrile
CID 171739773
3-[4,18-diphenyl-8,14-bis(4-phenylphenyl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaen-11-yl]benzonitrile
CID 170679865
3-[15-methyl-19-phenyl-6,11-bis(2,4,6-trimethylphenyl)-2,19-diaza-1-boraheptacyclo[12.11.1.12,9.03,8.018,26.020,25.013,27]heptacosa-3(8),4,6,9(27),10,12,14,16,18(26),20,22,24-dodecaen-16-yl]benzonitrile
CID 171739847
3,3,29,29-tetramethyl-17-phenyl-13-(4-phenylphenyl)-13,21-diaza-20-boradecacyclo[18.15.1.121,31.02,10.04,9.012,36.014,19.022,30.023,28.035,37]heptatriaconta-1,4,6,8,10,12(36),14(19),15,17,22(30),23,25,27,31(37),32,34-hexadecaene
CID 174128933
3-[2-[3-[8,14-bis(3,5-diphenylphenyl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaen-11-yl]carbazol-9-yl]phenyl]benzonitrile
CID 155763332
13-(1-phenylcarbazol-9-yl)-1-aza-13-borapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8,10,12(20),14,16,18-nonaene-4-carbonitrile
CID 174064995
14-phenyl-10-(4-phenylphenyl)-22,27-bis(2,4,6-trimethylphenyl)-10,18-diaza-17-boraoctacyclo[15.12.1.118,25.02,7.09,30.011,16.019,24.029,31]hentriaconta-1,7,9(30),11(16),12,14,19(24),20,22,25(31),26,28-dodecaene
CID 171749712
22,25-diphenyl-19,28-bis(2,4,6-trimethylphenyl)-14,22,25,33-tetraza-15,32-diboratridecacyclo[22.20.1.12,15.13,7.133,40.08,13.016,21.026,31.032,45.034,39.014,48.023,47.044,46]octatetraconta-1(45),2(47),3,5,7(48),8,10,12,16(21),17,19,23,26(31),27,29,34,36,38,40(46),41,43-henicosaene
CID 168775773
16,22-di(carbazol-9-yl)-19-phenyl-2,19-diaza-1-boraheptacyclo[12.11.1.12,9.03,8.018,26.020,25.013,27]heptacosa-3,5,7,9(27),10,12,14(26),15,17,20(25),21,23-dodecaene
CID 168775959
8-(3,5-ditert-butylphenyl)-4-phenyl-17-oxa-8,32-diaza-1-boranonacyclo[18.12.1.121,25.02,7.09,33.010,18.011,16.026,31.032,34]tetratriaconta-2(7),3,5,9(33),10(18),11,13,15,19,21,23,25(34),26,28,30-pentadecaene
CID 166527896

Frequently Asked Questions

What is the IUPAC name of 3-[15,23-diphenyl-19-(4-phenylphenyl)-2,19-diaza-1-boraheptacyclo[12.11.1.12,9.03,8.018,26.020,25.013,27]heptacosa-3,5,7,9(27),10,12,14,16,18(26),20(25),21,23-dodecaen-16-yl]benzonitrile?
The IUPAC name of 3-[15,23-diphenyl-19-(4-phenylphenyl)-2,19-diaza-1-boraheptacyclo[12.11.1.12,9.03,8.018,26.020,25.013,27]heptacosa-3,5,7,9(27),10,12,14,16,18(26),20(25),21,23-dodecaen-16-yl]benzonitrile (CID 166084530) is 3-[15,23-diphenyl-19-(4-phenylphenyl)-2,19-diaza-1-boraheptacyclo[12.11.1.12,9.03,8.018,26.020,25.013,27]heptacosa-3,5,7,9(27),10,12,14,16,18(26),20(25),21,23-dodecaen-16-yl]benzonitrile.
What is the SMILES notation for 3-[15,23-diphenyl-19-(4-phenylphenyl)-2,19-diaza-1-boraheptacyclo[12.11.1.12,9.03,8.018,26.020,25.013,27]heptacosa-3,5,7,9(27),10,12,14,16,18(26),20(25),21,23-dodecaen-16-yl]benzonitrile?
The canonical SMILES for 3-[15,23-diphenyl-19-(4-phenylphenyl)-2,19-diaza-1-boraheptacyclo[12.11.1.12,9.03,8.018,26.020,25.013,27]heptacosa-3,5,7,9(27),10,12,14,16,18(26),20(25),21,23-dodecaen-16-yl]benzonitrile is N#Cc1cccc(-c2cc3c4c(c2-c2ccccc2)-c2cccc5c6ccccc6n(c25)B4c2cc(-c4ccccc4)ccc2N3c2ccc(-c3ccccc3)cc2)c1.
What is the InChIKey of 3-[15,23-diphenyl-19-(4-phenylphenyl)-2,19-diaza-1-boraheptacyclo[12.11.1.12,9.03,8.018,26.020,25.013,27]heptacosa-3,5,7,9(27),10,12,14,16,18(26),20(25),21,23-dodecaen-16-yl]benzonitrile?
The InChIKey is SQRTWGWDOMEDTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C55H34BN3/c57-35-36-14-12-21-42(32-36)47-34-51-54-53(52(47)40-19-8-3-9-20-40)46-24-13-23-45-44-22-10-11-25-49(44)59(55(45)46)56(54)48-33-41(38-17-6-2-7-18-38)28-31-50(48)58(51)43-29-26-39(27-30-43)37-15-4-1-5-16-37/h1-34H.
What are the key properties of 3-[15,23-diphenyl-19-(4-phenylphenyl)-2,19-diaza-1-boraheptacyclo[12.11.1.12,9.03,8.018,26.020,25.013,27]heptacosa-3,5,7,9(27),10,12,14,16,18(26),20(25),21,23-dodecaen-16-yl]benzonitrile?
3-[15,23-diphenyl-19-(4-phenylphenyl)-2,19-diaza-1-boraheptacyclo[12.11.1.12,9.03,8.018,26.020,25.013,27]heptacosa-3,5,7,9(27),10,12,14,16,18(26),20(25),21,23-dodecaen-16-yl]benzonitrile has a molecular weight of 747.71 g/mol, XLogP of 12.75, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[15,23-diphenyl-19-(4-phenylphenyl)-2,19-diaza-1-boraheptacyclo[12.11.1.12,9.03,8.018,26.020,25.013,27]heptacosa-3,5,7,9(27),10,12,14,16,18(26),20(25),21,23-dodecaen-16-yl]benzonitrile is sourced from PubChem (CID 166084530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).