8,15,16-trimethyl-5-triphenylen-2-yl-8,14-diaza-1-borahexacyclo[11.8.1.114,17.02,7.09,22.021,23]tricosa-2(7),3,5,9,11,13(22),15,17,19,21(23)-decaene

C41H29BN2 — CID 162424653

IUPAC8,15,16-trimethyl-5-triphenylen-2-yl-8,14-diaza-1-borahexacyclo[11.8.1.114,17.02,7.09,22.021,23]tricosa-2(7),3,5,9,11,13(22),15,17,19,21(23)-decaene
SMILESCc1c(C)n2c3c(cccc13)B1c3ccc(-c4ccc5c6ccccc6c6ccccc6c5c4)cc3N(C)c3cccc-2c31
InChIInChI=1S/C41H29BN2/c1-24-25(2)44-38-17-9-16-37-40(38)42(36-15-8-14-28(24)41(36)44)35-21-19-27(23-39(35)43(37)3)26-18-20-33-31-12-5-4-10-29(31)30-11-6-7-13-32(30)34(33)22-26/h4-23H,1-3H3
InChIKeyIJRIDHVDYGTUPB-UHFFFAOYSA-N
MW560.51 g/mol
LogP8.28
Rot. Bonds1

About 8,15,16-trimethyl-5-triphenylen-2-yl-8,14-diaza-1-borahexacyclo[11.8.1.114,17.02,7.09,22.021,23]tricosa-2(7),3,5,9,11,13(22),15,17,19,21(23)-decaene

8,15,16-trimethyl-5-triphenylen-2-yl-8,14-diaza-1-borahexacyclo[11.8.1.114,17.02,7.09,22.021,23]tricosa-2(7),3,5,9,11,13(22),15,17,19,21(23)-decaene (PubChem CID 162424653) has the molecular formula C41H29BN2 and a molecular weight of 560.51 g/mol. Its IUPAC name is 8,15,16-trimethyl-5-triphenylen-2-yl-8,14-diaza-1-borahexacyclo[11.8.1.114,17.02,7.09,22.021,23]tricosa-2(7),3,5,9,11,13(22),15,17,19,21(23)-decaene.

Molecular Properties

Compound Name8,15,16-trimethyl-5-triphenylen-2-yl-8,14-diaza-1-borahexacyclo[11.8.1.114,17.02,7.09,22.021,23]tricosa-2(7),3,5,9,11,13(22),15,17,19,21(23)-decaene
PubChem CID162424653
Molecular FormulaC41H29BN2
Molecular Weight560.51 g/mol
Exact Mass560.24
IUPAC Name8,15,16-trimethyl-5-triphenylen-2-yl-8,14-diaza-1-borahexacyclo[11.8.1.114,17.02,7.09,22.021,23]tricosa-2(7),3,5,9,11,13(22),15,17,19,21(23)-decaene
SMILESCc1c(C)n2c3c(cccc13)B1c3ccc(-c4ccc5c6ccccc6c6ccccc6c5c4)cc3N(C)c3cccc-2c31
InChIInChI=1S/C41H29BN2/c1-24-25(2)44-38-17-9-16-37-40(38)42(36-15-8-14-28(24)41(36)44)35-21-19-27(23-39(35)43(37)3)26-18-20-33-31-12-5-4-10-29(31)30-11-6-7-13-32(30)34(33)22-26/h4-23H,1-3H3
InChIKeyIJRIDHVDYGTUPB-UHFFFAOYSA-N
XLogP8.28
TPSA8.17 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500560.51
LogP ≤ 58.28
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 8,15,16-trimethyl-5-triphenylen-2-yl-8,14-diaza-1-borahexacyclo[11.8.1.114,17.02,7.09,22.021,23]tricosa-2(7),3,5,9,11,13(22),15,17,19,21(23)-decaene with MolForge

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Related Compounds

8,15,16-trimethyl-N,N-diphenyl-8,14-diaza-1-borahexacyclo[11.8.1.114,17.02,7.09,22.021,23]tricosa-2(7),3,5,9,11,13(22),15,17,19,21(23)-decaen-5-amine
CID 155654627
15,16-dimethyl-11-(4-phenylphenyl)-8-[4-(4-phenylphenyl)phenyl]-8,14-diaza-1-borahexacyclo[11.8.1.114,17.02,7.09,22.021,23]tricosa-2,4,6,9,11,13(22),15,17,19,21(23)-decaene
CID 162424654
6-(3-carbazol-9-ylphenyl)-8,15,16-trimethyl-8,14-diaza-1-borahexacyclo[11.8.1.114,17.02,7.09,22.021,23]tricosa-2(7),3,5,9,11,13(22),15,17,19,21(23)-decaene
CID 162424597
15-methyl-8,16-diphenyl-8,14-diaza-1-borahexacyclo[11.8.1.114,17.02,7.09,22.021,23]tricosa-2,4,6,9,11,13(22),15,17,19,21(23)-decaene
CID 155654607
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
4-methyl-13,19-diaza-1-boranonacyclo[16.12.1.12,6.119,26.07,12.014,31.020,25.013,33.030,32]tritriaconta-2,4,6(33),7,9,11,14,16,18(31),20,22,24,26,28,30(32)-pentadecaene
CID 161147795
4,5,18,22,23,36-hexamethyl-3,18,21,36-tetraza-11-boraundecacyclo[18.16.1.12,11.13,6.121,24.012,17.029,37.030,35.010,40.019,39.028,38]tetraconta-1(37),2(39),4,6,8,10(40),12,14,16,19,22,24(38),25,27,30,32,34-heptadecaene
CID 171720846
22,28,33-tri(anthracen-9-yl)-1,37-diaza-25-boradodecacyclo[22.18.1.125,38.126,30.02,19.04,17.05,10.011,16.020,43.031,36.037,45.042,44]pentatetraconta-2(19),3,5,7,9,11,13,15,17,20(43),21,23,26,28,30(45),31(36),32,34,38(44),39,41-henicosaene
CID 176876053
4,52-diphenyl-25,31-diaza-1-boratridecacyclo[28.24.1.12,6.131,50.07,12.013,18.019,24.026,55.032,37.038,43.044,49.025,57.054,56]heptapentaconta-2,4,6(57),7,9,11,13,15,17,19,21,23,26(55),27,29,32,34,36,38,40,42,44,46,48,50(56),51,53-heptacosaene
CID 172522374
4-[28-(4-carboxyphenyl)-13,19-diaza-1-boranonacyclo[16.12.1.12,6.119,26.07,12.014,31.020,25.013,33.030,32]tritriaconta-2(33),3,5,7(12),8,10,14,16,18(31),20,22,24,26(32),27,29-pentadecaen-9-yl]benzoic acid
CID 169018737
16-(4,6-diphenyl-1,3,5-triazin-2-yl)-9,23-diphenyl-13,19-diaza-1-boranonacyclo[16.12.1.12,6.119,26.07,12.014,31.020,25.013,33.030,32]tritriaconta-2(33),3,5,7(12),8,10,14,16,18(31),20(25),21,23,26,28,30(32)-pentadecaene
CID 169047961
21,26-di(dibenzofuran-3-yl)-30,36-diaza-18-borapentadecacyclo[34.18.1.118,31.119,23.02,15.03,8.09,14.017,55.024,29.037,54.039,52.040,45.046,51.030,57.035,56]heptapentaconta-1(55),2(15),3,5,7,9,11,13,16,19,21,23(57),24(29),25,27,31(56),32,34,37(54),38,40,42,44,46,48,50,52-heptacosaene
CID 176875543

Frequently Asked Questions

What is the IUPAC name of 8,15,16-trimethyl-5-triphenylen-2-yl-8,14-diaza-1-borahexacyclo[11.8.1.114,17.02,7.09,22.021,23]tricosa-2(7),3,5,9,11,13(22),15,17,19,21(23)-decaene?
The IUPAC name of 8,15,16-trimethyl-5-triphenylen-2-yl-8,14-diaza-1-borahexacyclo[11.8.1.114,17.02,7.09,22.021,23]tricosa-2(7),3,5,9,11,13(22),15,17,19,21(23)-decaene (CID 162424653) is 8,15,16-trimethyl-5-triphenylen-2-yl-8,14-diaza-1-borahexacyclo[11.8.1.114,17.02,7.09,22.021,23]tricosa-2(7),3,5,9,11,13(22),15,17,19,21(23)-decaene.
What is the SMILES notation for 8,15,16-trimethyl-5-triphenylen-2-yl-8,14-diaza-1-borahexacyclo[11.8.1.114,17.02,7.09,22.021,23]tricosa-2(7),3,5,9,11,13(22),15,17,19,21(23)-decaene?
The canonical SMILES for 8,15,16-trimethyl-5-triphenylen-2-yl-8,14-diaza-1-borahexacyclo[11.8.1.114,17.02,7.09,22.021,23]tricosa-2(7),3,5,9,11,13(22),15,17,19,21(23)-decaene is Cc1c(C)n2c3c(cccc13)B1c3ccc(-c4ccc5c6ccccc6c6ccccc6c5c4)cc3N(C)c3cccc-2c31.
What is the InChIKey of 8,15,16-trimethyl-5-triphenylen-2-yl-8,14-diaza-1-borahexacyclo[11.8.1.114,17.02,7.09,22.021,23]tricosa-2(7),3,5,9,11,13(22),15,17,19,21(23)-decaene?
The InChIKey is IJRIDHVDYGTUPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H29BN2/c1-24-25(2)44-38-17-9-16-37-40(38)42(36-15-8-14-28(24)41(36)44)35-21-19-27(23-39(35)43(37)3)26-18-20-33-31-12-5-4-10-29(31)30-11-6-7-13-32(30)34(33)22-26/h4-23H,1-3H3.
What are the key properties of 8,15,16-trimethyl-5-triphenylen-2-yl-8,14-diaza-1-borahexacyclo[11.8.1.114,17.02,7.09,22.021,23]tricosa-2(7),3,5,9,11,13(22),15,17,19,21(23)-decaene?
8,15,16-trimethyl-5-triphenylen-2-yl-8,14-diaza-1-borahexacyclo[11.8.1.114,17.02,7.09,22.021,23]tricosa-2(7),3,5,9,11,13(22),15,17,19,21(23)-decaene has a molecular weight of 560.51 g/mol, XLogP of 8.28, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 8,15,16-trimethyl-5-triphenylen-2-yl-8,14-diaza-1-borahexacyclo[11.8.1.114,17.02,7.09,22.021,23]tricosa-2(7),3,5,9,11,13(22),15,17,19,21(23)-decaene is sourced from PubChem (CID 162424653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).