4,26-diethyl-12,18-di(triphenylen-2-yl)-12,18-diaza-1-boraheptacyclo[15.11.1.02,11.05,10.013,29.019,28.020,25]nonacosa-2,4,10,13(29),14,16,19,25,27-nonaene

C66H53BN2 — CID 171751434

IUPAC4,26-diethyl-12,18-di(triphenylen-2-yl)-12,18-diaza-1-boraheptacyclo[15.11.1.02,11.05,10.013,29.019,28.020,25]nonacosa-2,4,10,13(29),14,16,19,25,27-nonaene
SMILESCCc1cc2c(c3c1CCCC3)N(c1ccc3c4ccccc4c4ccccc4c3c1)c1cccc3c1B2c1cc(CC)c2c(c1N3c1ccc3c4ccccc4c4ccccc4c3c1)CCCC2
InChIInChI=1S/C66H53BN2/c1-3-40-36-60-65(56-28-15-5-18-44(40)56)68(42-32-34-54-50-24-9-7-20-46(50)48-22-11-13-26-52(48)58(54)38-42)62-30-17-31-63-64(62)67(60)61-37-41(4-2)45-19-6-16-29-57(45)66(61)69(63)43-33-35-55-51-25-10-8-21-47(51)49-23-12-14-27-53(49)59(55)39-43/h7-14,17,20-27,30-39H,3-6,15-16,18-19,28-29H2,1-2H3
InChIKeyZCEQQMGYWMLFOW-UHFFFAOYSA-N
MW884.98 g/mol
LogP15.57
Rot. Bonds4

About 4,26-diethyl-12,18-di(triphenylen-2-yl)-12,18-diaza-1-boraheptacyclo[15.11.1.02,11.05,10.013,29.019,28.020,25]nonacosa-2,4,10,13(29),14,16,19,25,27-nonaene

4,26-diethyl-12,18-di(triphenylen-2-yl)-12,18-diaza-1-boraheptacyclo[15.11.1.02,11.05,10.013,29.019,28.020,25]nonacosa-2,4,10,13(29),14,16,19,25,27-nonaene (PubChem CID 171751434) has the molecular formula C66H53BN2 and a molecular weight of 884.98 g/mol. Its IUPAC name is 4,26-diethyl-12,18-di(triphenylen-2-yl)-12,18-diaza-1-boraheptacyclo[15.11.1.02,11.05,10.013,29.019,28.020,25]nonacosa-2,4,10,13(29),14,16,19,25,27-nonaene.

Molecular Properties

Compound Name4,26-diethyl-12,18-di(triphenylen-2-yl)-12,18-diaza-1-boraheptacyclo[15.11.1.02,11.05,10.013,29.019,28.020,25]nonacosa-2,4,10,13(29),14,16,19,25,27-nonaene
PubChem CID171751434
Molecular FormulaC66H53BN2
Molecular Weight884.98 g/mol
Exact Mass884.43
IUPAC Name4,26-diethyl-12,18-di(triphenylen-2-yl)-12,18-diaza-1-boraheptacyclo[15.11.1.02,11.05,10.013,29.019,28.020,25]nonacosa-2,4,10,13(29),14,16,19,25,27-nonaene
SMILESCCc1cc2c(c3c1CCCC3)N(c1ccc3c4ccccc4c4ccccc4c3c1)c1cccc3c1B2c1cc(CC)c2c(c1N3c1ccc3c4ccccc4c4ccccc4c3c1)CCCC2
InChIInChI=1S/C66H53BN2/c1-3-40-36-60-65(56-28-15-5-18-44(40)56)68(42-32-34-54-50-24-9-7-20-46(50)48-22-11-13-26-52(48)58(54)38-42)62-30-17-31-63-64(62)67(60)61-37-41(4-2)45-19-6-16-29-57(45)66(61)69(63)43-33-35-55-51-25-10-8-21-47(51)49-23-12-14-27-53(49)59(55)39-43/h7-14,17,20-27,30-39H,3-6,15-16,18-19,28-29H2,1-2H3
InChIKeyZCEQQMGYWMLFOW-UHFFFAOYSA-N
XLogP15.57
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms69
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500884.98
LogP ≤ 515.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Analyze 4,26-diethyl-12,18-di(triphenylen-2-yl)-12,18-diaza-1-boraheptacyclo[15.11.1.02,11.05,10.013,29.019,28.020,25]nonacosa-2,4,10,13(29),14,16,19,25,27-nonaene with MolForge

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Related Compounds

12-triphenylen-1-yl-18-triphenylen-2-yl-12,18-diaza-1-boraheptacyclo[15.11.1.02,11.05,10.013,29.019,28.020,25]nonacosa-2(11),3,5(10),13,15,17(29),19(28),20(25),26-nonaene
CID 171751134
4,18-diethyl-8-(4-ethylphenyl)-14-(4-ethyl-3-triphenylen-2-ylphenyl)-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 171740478
8-phenyl-14-(4-triphenylen-2-ylphenyl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9(21),10,12,15,17,19-nonaene
CID 171740535
3,4,6,7,8,9,21,22,23,24,26-undecadeuterio-18-triphenylen-1-yl-12-triphenylen-2-yl-12,18-diaza-1-boraheptacyclo[15.11.1.02,11.05,10.013,29.019,28.020,25]nonacosa-2(11),3,5,7,9,13(29),14,16,19(28),20,22,24,26-tridecaene
CID 171751014
3,4,5,6,16,17,18,19-octadeuterio-8-triphenylen-1-yl-14-triphenylen-2-yl-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-nonaene
CID 171751098
29-carbazol-9-yl-20,26-di(triphenylen-2-yl)-20,26-diaza-1-boraoctacyclo[19.11.1.02,19.04,17.05,10.011,16.025,33.027,32]tritriaconta-2,4(17),5,7,9,11,13,15,18,21,23,25(33),27(32),28,30-pentadecaene
CID 168843279
4,18-bis(2-methylbutan-2-yl)-8,14-di(triphenylen-2-yl)-22-oxa-8,14-diaza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.016,21]tetracosa-2(7),3,5,9(24),10,12,15(23),16(21),17,19-decaene
CID 171751092
4,18-diethyl-8-(4-ethylphenyl)-14-(4-triphenylen-1-ylphenyl)-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 171740525
4,18-ditert-butyl-8-(4-tert-butylphenyl)-14-(4-triphenylen-2-ylphenyl)-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-nonaene
CID 171740710
5,23-diethyl-11-(4-ethylphenyl)-17-(4-triphenylen-2-ylphenyl)-9,19-dithia-11,17-diaza-1-boraheptacyclo[14.10.1.02,10.03,8.012,27.018,26.020,25]heptacosa-2(10),3(8),4,6,12(27),13,15,18(26),20(25),21,23-undecaene
CID 171740587
12,18,22,28-tetrakis(4-ethylphenyl)-36-thia-12,18,22,28-tetraza-1,5-diboradecacyclo[21.14.1.15,13.02,21.04,19.06,11.027,38.029,37.030,35.017,39]nonatriaconta-2(21),3,6,8,10,13(39),14,16,19,23(38),24,26,29(37),30,32,34-hexadecaene
CID 169046014
16,22,30-triphenyl-16,22,30-triaza-1-boraoctacyclo[15.11.1.13,27.02,15.04,13.07,12.021,29.023,28]triaconta-2(15),3,5,7,9,11,13,17,19,21(29),23(28),24,26-tridecaene
CID 140849186

Frequently Asked Questions

What is the IUPAC name of 4,26-diethyl-12,18-di(triphenylen-2-yl)-12,18-diaza-1-boraheptacyclo[15.11.1.02,11.05,10.013,29.019,28.020,25]nonacosa-2,4,10,13(29),14,16,19,25,27-nonaene?
The IUPAC name of 4,26-diethyl-12,18-di(triphenylen-2-yl)-12,18-diaza-1-boraheptacyclo[15.11.1.02,11.05,10.013,29.019,28.020,25]nonacosa-2,4,10,13(29),14,16,19,25,27-nonaene (CID 171751434) is 4,26-diethyl-12,18-di(triphenylen-2-yl)-12,18-diaza-1-boraheptacyclo[15.11.1.02,11.05,10.013,29.019,28.020,25]nonacosa-2,4,10,13(29),14,16,19,25,27-nonaene.
What is the SMILES notation for 4,26-diethyl-12,18-di(triphenylen-2-yl)-12,18-diaza-1-boraheptacyclo[15.11.1.02,11.05,10.013,29.019,28.020,25]nonacosa-2,4,10,13(29),14,16,19,25,27-nonaene?
The canonical SMILES for 4,26-diethyl-12,18-di(triphenylen-2-yl)-12,18-diaza-1-boraheptacyclo[15.11.1.02,11.05,10.013,29.019,28.020,25]nonacosa-2,4,10,13(29),14,16,19,25,27-nonaene is CCc1cc2c(c3c1CCCC3)N(c1ccc3c4ccccc4c4ccccc4c3c1)c1cccc3c1B2c1cc(CC)c2c(c1N3c1ccc3c4ccccc4c4ccccc4c3c1)CCCC2.
What is the InChIKey of 4,26-diethyl-12,18-di(triphenylen-2-yl)-12,18-diaza-1-boraheptacyclo[15.11.1.02,11.05,10.013,29.019,28.020,25]nonacosa-2,4,10,13(29),14,16,19,25,27-nonaene?
The InChIKey is ZCEQQMGYWMLFOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C66H53BN2/c1-3-40-36-60-65(56-28-15-5-18-44(40)56)68(42-32-34-54-50-24-9-7-20-46(50)48-22-11-13-26-52(48)58(54)38-42)62-30-17-31-63-64(62)67(60)61-37-41(4-2)45-19-6-16-29-57(45)66(61)69(63)43-33-35-55-51-25-10-8-21-47(51)49-23-12-14-27-53(49)59(55)39-43/h7-14,17,20-27,30-39H,3-6,15-16,18-19,28-29H2,1-2H3.
What are the key properties of 4,26-diethyl-12,18-di(triphenylen-2-yl)-12,18-diaza-1-boraheptacyclo[15.11.1.02,11.05,10.013,29.019,28.020,25]nonacosa-2,4,10,13(29),14,16,19,25,27-nonaene?
4,26-diethyl-12,18-di(triphenylen-2-yl)-12,18-diaza-1-boraheptacyclo[15.11.1.02,11.05,10.013,29.019,28.020,25]nonacosa-2,4,10,13(29),14,16,19,25,27-nonaene has a molecular weight of 884.98 g/mol, XLogP of 15.57, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4,26-diethyl-12,18-di(triphenylen-2-yl)-12,18-diaza-1-boraheptacyclo[15.11.1.02,11.05,10.013,29.019,28.020,25]nonacosa-2,4,10,13(29),14,16,19,25,27-nonaene is sourced from PubChem (CID 171751434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).