3,10,18,25-tetraphenyl-3,10,18-triaza-25-boraoctacyclo[14.14.2.02,11.04,9.012,32.017,26.019,24.027,31]dotriaconta-1(30),2(11),4,6,8,12(32),13,15,17(26),19,21,23,27(31),28-tetradecaene

C52H34BN3 — CID 169075627

IUPAC3,10,18,25-tetraphenyl-3,10,18-triaza-25-boraoctacyclo[14.14.2.02,11.04,9.012,32.017,26.019,24.027,31]dotriaconta-1(30),2(11),4,6,8,12(32),13,15,17(26),19,21,23,27(31),28-tetradecaene
SMILESc1ccc(B2c3ccccc3N(c3ccccc3)c3c2c2cccc4c2c2c3cccc2c2c4n(-c3ccccc3)c3ccccc3n2-c2ccccc2)cc1
InChIInChI=1S/C52H34BN3/c1-5-19-35(20-6-1)53-43-31-13-14-32-44(43)54(36-21-7-2-8-22-36)50-40-28-18-30-42-48(40)47-39(49(50)53)27-17-29-41(47)51-52(42)56(38-25-11-4-12-26-38)46-34-16-15-33-45(46)55(51)37-23-9-3-10-24-37/h1-34H
InChIKeyRDUHLDVRKYOULS-UHFFFAOYSA-N
MW711.68 g/mol
LogP11.33
Rot. Bonds4

About 3,10,18,25-tetraphenyl-3,10,18-triaza-25-boraoctacyclo[14.14.2.02,11.04,9.012,32.017,26.019,24.027,31]dotriaconta-1(30),2(11),4,6,8,12(32),13,15,17(26),19,21,23,27(31),28-tetradecaene

3,10,18,25-tetraphenyl-3,10,18-triaza-25-boraoctacyclo[14.14.2.02,11.04,9.012,32.017,26.019,24.027,31]dotriaconta-1(30),2(11),4,6,8,12(32),13,15,17(26),19,21,23,27(31),28-tetradecaene (PubChem CID 169075627) has the molecular formula C52H34BN3 and a molecular weight of 711.68 g/mol. Its IUPAC name is 3,10,18,25-tetraphenyl-3,10,18-triaza-25-boraoctacyclo[14.14.2.02,11.04,9.012,32.017,26.019,24.027,31]dotriaconta-1(30),2(11),4,6,8,12(32),13,15,17(26),19,21,23,27(31),28-tetradecaene.

Molecular Properties

Compound Name3,10,18,25-tetraphenyl-3,10,18-triaza-25-boraoctacyclo[14.14.2.02,11.04,9.012,32.017,26.019,24.027,31]dotriaconta-1(30),2(11),4,6,8,12(32),13,15,17(26),19,21,23,27(31),28-tetradecaene
PubChem CID169075627
Molecular FormulaC52H34BN3
Molecular Weight711.68 g/mol
Exact Mass711.28
IUPAC Name3,10,18,25-tetraphenyl-3,10,18-triaza-25-boraoctacyclo[14.14.2.02,11.04,9.012,32.017,26.019,24.027,31]dotriaconta-1(30),2(11),4,6,8,12(32),13,15,17(26),19,21,23,27(31),28-tetradecaene
SMILESc1ccc(B2c3ccccc3N(c3ccccc3)c3c2c2cccc4c2c2c3cccc2c2c4n(-c3ccccc3)c3ccccc3n2-c2ccccc2)cc1
InChIInChI=1S/C52H34BN3/c1-5-19-35(20-6-1)53-43-31-13-14-32-44(43)54(36-21-7-2-8-22-36)50-40-28-18-30-42-48(40)47-39(49(50)53)27-17-29-41(47)51-52(42)56(38-25-11-4-12-26-38)46-34-16-15-33-45(46)55(51)37-23-9-3-10-24-37/h1-34H
InChIKeyRDUHLDVRKYOULS-UHFFFAOYSA-N
XLogP11.33
TPSA13.10 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500711.68
LogP ≤ 511.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het_6666_A(2)', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Analyze 3,10,18,25-tetraphenyl-3,10,18-triaza-25-boraoctacyclo[14.14.2.02,11.04,9.012,32.017,26.019,24.027,31]dotriaconta-1(30),2(11),4,6,8,12(32),13,15,17(26),19,21,23,27(31),28-tetradecaene with MolForge

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Related Compounds

7,14,34-triphenyl-14,34-diaza-7,22-diboradecacyclo[18.15.2.122,29.05,36.06,15.08,13.016,37.021,35.023,28.033,38]octatriaconta-1,3,5(36),6(15),8,10,12,16,18,20(37),21(35),23,25,27,29(38),30,32-heptadecaene
CID 169075626
7,14,34-triphenyl-22,34-diaza-7,14-diboradecacyclo[18.15.2.122,29.05,36.06,15.08,13.016,37.021,35.023,28.033,38]octatriaconta-1,3,5(36),6(15),8,10,12,16(37),17,19,21(35),23,25,27,29(38),30,32-heptadecaene
CID 169075637
7,22,34,49-tetraphenyl-3,7,30,34-tetraza-22,49-diborahexadecacyclo[26.26.2.13,17.130,44.02,23.04,16.06,14.08,13.024,56.029,50.031,43.033,41.035,40.051,55.021,58.048,57]octapentaconta-1(54),2(23),4(16),5,8,10,12,14,17,19,21(58),24(56),25,27,29(50),31(43),32,35,37,39,41,44,46,48(57),51(55),52-hexacosaene
CID 169075639
15,35-diphenyl-3,15-diaza-23,35-diboradodecacyclo[19.19.2.13,10.123,30.02,16.04,9.017,42.022,36.024,29.037,41.014,44.034,43]tetratetraconta-1(40),2(16),4,6,8,10(44),11,13,17,19,21(42),22(36),24,26,28,30,32,34(43),37(41),38-icosaene
CID 169075688
10-(4-carbazol-9-ylphenyl)-5-phenylbenzo[b][1,4]benzazaborinine
CID 58511372
3,11,19-triphenyl-1,3,26-triaza-11,19-diboraoctacyclo[24.3.1.02,10.04,9.012,29.015,28.018,27.020,25]triaconta-2(10),4,6,8,12(29),13,15(28),16,18(27),20,22,24-dodecaen-30-one
CID 156863258
13,19,36,42-tetraphenyl-1,13,19,36,42-pentaza-6,29-diboratridecacyclo[24.20.1.16,14.129,37.02,21.05,20.07,12.022,47.027,46.028,43.030,35.018,49.041,48]nonatetraconta-2(21),3,5(20),7,9,11,14(49),15,17,22,24,26(47),27(46),28(43),30,32,34,37(48),38,40,44-henicosaene
CID 167377989
5-phenyl-10-(9-phenylcarbazol-3-yl)benzo[b][1,4]benzazaborinine
CID 58511406
5,11,22-triphenyl-5,11,22,28-tetraza-1,18-diboraundecacyclo[21.16.1.16,10.128,35.02,21.04,19.012,17.027,40.029,34.018,42.039,41]dotetraconta-2(21),3,6,8,10(42),12,14,16,19,23,25,27(40),29,31,33,35,37,39(41)-octadecaene
CID 171607602
18,21-diphenyl-1,6-diaza-18,21-diboranonacyclo[20.10.1.16,13.02,20.05,19.07,12.026,33.027,32.017,34]tetratriaconta-2(20),3,5(19),7,9,11,13,15,17(34),22(33),23,25,27,29,31-pentadecaene
CID 162376847
8,16-bis(9-phenylcarbazol-1-yl)-1,23-diaza-8,16-diboraheptacyclo[21.3.1.02,7.09,26.012,25.015,24.017,22]heptacosa-2,4,6,9(26),10,12(25),13,15(24),17,19,21-undecaen-27-one
CID 168741876
17,29-di(carbazol-9-yl)-14,32-diphenyl-14,20,26,32-tetraza-1,7,39-triboratridecacyclo[23.19.1.12,6.17,15.126,40.127,31.08,13.021,45.033,38.019,48.020,49.039,47.044,46]nonatetraconta-2,4,6(49),8,10,12,15(48),16,18,21(45),22,24,27,29,31(47),33,35,37,40(46),41,43-henicosaene
CID 169037922

Frequently Asked Questions

What is the IUPAC name of 3,10,18,25-tetraphenyl-3,10,18-triaza-25-boraoctacyclo[14.14.2.02,11.04,9.012,32.017,26.019,24.027,31]dotriaconta-1(30),2(11),4,6,8,12(32),13,15,17(26),19,21,23,27(31),28-tetradecaene?
The IUPAC name of 3,10,18,25-tetraphenyl-3,10,18-triaza-25-boraoctacyclo[14.14.2.02,11.04,9.012,32.017,26.019,24.027,31]dotriaconta-1(30),2(11),4,6,8,12(32),13,15,17(26),19,21,23,27(31),28-tetradecaene (CID 169075627) is 3,10,18,25-tetraphenyl-3,10,18-triaza-25-boraoctacyclo[14.14.2.02,11.04,9.012,32.017,26.019,24.027,31]dotriaconta-1(30),2(11),4,6,8,12(32),13,15,17(26),19,21,23,27(31),28-tetradecaene.
What is the SMILES notation for 3,10,18,25-tetraphenyl-3,10,18-triaza-25-boraoctacyclo[14.14.2.02,11.04,9.012,32.017,26.019,24.027,31]dotriaconta-1(30),2(11),4,6,8,12(32),13,15,17(26),19,21,23,27(31),28-tetradecaene?
The canonical SMILES for 3,10,18,25-tetraphenyl-3,10,18-triaza-25-boraoctacyclo[14.14.2.02,11.04,9.012,32.017,26.019,24.027,31]dotriaconta-1(30),2(11),4,6,8,12(32),13,15,17(26),19,21,23,27(31),28-tetradecaene is c1ccc(B2c3ccccc3N(c3ccccc3)c3c2c2cccc4c2c2c3cccc2c2c4n(-c3ccccc3)c3ccccc3n2-c2ccccc2)cc1.
What is the InChIKey of 3,10,18,25-tetraphenyl-3,10,18-triaza-25-boraoctacyclo[14.14.2.02,11.04,9.012,32.017,26.019,24.027,31]dotriaconta-1(30),2(11),4,6,8,12(32),13,15,17(26),19,21,23,27(31),28-tetradecaene?
The InChIKey is RDUHLDVRKYOULS-UHFFFAOYSA-N. The full InChI is InChI=1S/C52H34BN3/c1-5-19-35(20-6-1)53-43-31-13-14-32-44(43)54(36-21-7-2-8-22-36)50-40-28-18-30-42-48(40)47-39(49(50)53)27-17-29-41(47)51-52(42)56(38-25-11-4-12-26-38)46-34-16-15-33-45(46)55(51)37-23-9-3-10-24-37/h1-34H.
What are the key properties of 3,10,18,25-tetraphenyl-3,10,18-triaza-25-boraoctacyclo[14.14.2.02,11.04,9.012,32.017,26.019,24.027,31]dotriaconta-1(30),2(11),4,6,8,12(32),13,15,17(26),19,21,23,27(31),28-tetradecaene?
3,10,18,25-tetraphenyl-3,10,18-triaza-25-boraoctacyclo[14.14.2.02,11.04,9.012,32.017,26.019,24.027,31]dotriaconta-1(30),2(11),4,6,8,12(32),13,15,17(26),19,21,23,27(31),28-tetradecaene has a molecular weight of 711.68 g/mol, XLogP of 11.33, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,10,18,25-tetraphenyl-3,10,18-triaza-25-boraoctacyclo[14.14.2.02,11.04,9.012,32.017,26.019,24.027,31]dotriaconta-1(30),2(11),4,6,8,12(32),13,15,17(26),19,21,23,27(31),28-tetradecaene is sourced from PubChem (CID 169075627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).