20-tert-butyl-2,16-diphenyl-2,16,19-triaza-9-boraheptacyclo[15.11.1.03,8.09,29.010,15.018,27.021,26]nonacosa-1(29),3,5,7,10,12,14,17,19,21,23,25,27-tridecaene

C41H32BN3 — CID 174026133

IUPAC20-tert-butyl-2,16-diphenyl-2,16,19-triaza-9-boraheptacyclo[15.11.1.03,8.09,29.010,15.018,27.021,26]nonacosa-1(29),3,5,7,10,12,14,17,19,21,23,25,27-tridecaene
SMILESCC(C)(C)c1nc2c3c4c(cc2c2ccccc12)N(c1ccccc1)c1ccccc1B4c1ccccc1N3c1ccccc1
InChIInChI=1S/C41H32BN3/c1-41(2,3)40-30-21-11-10-20-29(30)31-26-36-37-39(38(31)43-40)45(28-18-8-5-9-19-28)35-25-15-13-23-33(35)42(37)32-22-12-14-24-34(32)44(36)27-16-6-4-7-17-27/h4-26H,1-3H3
InChIKeyZGHZMLBLXOSDEU-UHFFFAOYSA-N
MW577.54 g/mol
LogP8.77
Rot. Bonds2

About 20-tert-butyl-2,16-diphenyl-2,16,19-triaza-9-boraheptacyclo[15.11.1.03,8.09,29.010,15.018,27.021,26]nonacosa-1(29),3,5,7,10,12,14,17,19,21,23,25,27-tridecaene

20-tert-butyl-2,16-diphenyl-2,16,19-triaza-9-boraheptacyclo[15.11.1.03,8.09,29.010,15.018,27.021,26]nonacosa-1(29),3,5,7,10,12,14,17,19,21,23,25,27-tridecaene (PubChem CID 174026133) has the molecular formula C41H32BN3 and a molecular weight of 577.54 g/mol. Its IUPAC name is 20-tert-butyl-2,16-diphenyl-2,16,19-triaza-9-boraheptacyclo[15.11.1.03,8.09,29.010,15.018,27.021,26]nonacosa-1(29),3,5,7,10,12,14,17,19,21,23,25,27-tridecaene.

Molecular Properties

Compound Name20-tert-butyl-2,16-diphenyl-2,16,19-triaza-9-boraheptacyclo[15.11.1.03,8.09,29.010,15.018,27.021,26]nonacosa-1(29),3,5,7,10,12,14,17,19,21,23,25,27-tridecaene
PubChem CID174026133
Molecular FormulaC41H32BN3
Molecular Weight577.54 g/mol
Exact Mass577.27
IUPAC Name20-tert-butyl-2,16-diphenyl-2,16,19-triaza-9-boraheptacyclo[15.11.1.03,8.09,29.010,15.018,27.021,26]nonacosa-1(29),3,5,7,10,12,14,17,19,21,23,25,27-tridecaene
SMILESCC(C)(C)c1nc2c3c4c(cc2c2ccccc12)N(c1ccccc1)c1ccccc1B4c1ccccc1N3c1ccccc1
InChIInChI=1S/C41H32BN3/c1-41(2,3)40-30-21-11-10-20-29(30)31-26-36-37-39(38(31)43-40)45(28-18-8-5-9-19-28)35-25-15-13-23-33(35)42(37)32-22-12-14-24-34(32)44(36)27-16-6-4-7-17-27/h4-26H,1-3H3
InChIKeyZGHZMLBLXOSDEU-UHFFFAOYSA-N
XLogP8.77
TPSA19.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500577.54
LogP ≤ 58.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 20-tert-butyl-2,16-diphenyl-2,16,19-triaza-9-boraheptacyclo[15.11.1.03,8.09,29.010,15.018,27.021,26]nonacosa-1(29),3,5,7,10,12,14,17,19,21,23,25,27-tridecaene with MolForge

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Related Compounds

20-butyl-2,16-diphenyl-2,16,19-triaza-9-boraheptacyclo[15.11.1.03,8.09,29.010,15.018,27.021,26]nonacosa-1(29),3,5,7,10,12,14,17,19,21,23,25,27-tridecaene
CID 174025931
CID 172523915
CID 172523915
8,18-diphenyl-8,18-diaza-1-boraheptacyclo[15.11.1.02,7.09,29.010,15.019,28.021,26]nonacosa-2,4,6,9(29),10,12,14,16,19,21,23,25,27-tridecaene
CID 162712122
4,22-ditert-butyl-8,18-bis(4-tert-butylphenyl)-8,18-diaza-1-borahexacyclo[15.7.1.02,7.09,25.010,15.019,24]pentacosa-2(7),3,5,9(25),10,12,14,16,19(24),20,22-undecaene
CID 161111801
8,14-diphenyl-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 162505107
11-fluoro-8,14-diphenyl-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 168836129
7,13,26,32-tetraphenyl-7,13,26,32-tetraza-1,20-diboradecacyclo[25.11.1.18,12.02,25.05,24.06,21.014,19.031,39.033,38.020,40]tetraconta-2(25),3,5(24),6(21),8,10,12(40),14,16,18,22,27,29,31(39),33,35,37-heptadecaene
CID 123385638
5,11,22,28-tetraphenyl-5,11,22,28-tetraza-1,18-diboranonacyclo[21.11.1.16,10.02,21.04,19.012,17.027,35.029,34.018,36]hexatriaconta-2,4(19),6,8,10(36),12,14,16,20,23,25,27(35),29,31,33-pentadecaene
CID 123463711
15-tert-butyl-12,28-diphenyl-18,22-dioxa-12,20,28-triaza-1,5-diboranonacyclo[21.11.1.15,13.02,21.04,19.06,11.027,35.029,34.017,36]hexatriaconta-2,4(19),6,8,10,13(36),14,16,20,23,25,27(35),29,31,33-pentadecaene
CID 156680705
2,6,38-triphenyl-13-(2,4,6-trimethylphenyl)-2,6,24,38-tetraza-13,17,31-triboraundecacyclo[37.3.1.03,16.05,14.07,12.017,42.018,23.024,41.025,30.031,40.032,37]tritetraconta-1(42),3(16),4,7,9,11,14,18,20,22,25,27,29,32,34,36,39(43),40-octadecaene
CID 162209043
2,16,26-triphenyl-19-oxa-2,16,26-triaza-9-boraheptacyclo[15.11.1.03,8.09,29.010,15.018,27.020,25]nonacosa-1(28),3,5,7,10,12,14,17(29),18(27),20,22,24-dodecaene
CID 165381504
11-(3,5-diphenylphenyl)-8,14-diphenyl-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 123616085

Frequently Asked Questions

What is the IUPAC name of 20-tert-butyl-2,16-diphenyl-2,16,19-triaza-9-boraheptacyclo[15.11.1.03,8.09,29.010,15.018,27.021,26]nonacosa-1(29),3,5,7,10,12,14,17,19,21,23,25,27-tridecaene?
The IUPAC name of 20-tert-butyl-2,16-diphenyl-2,16,19-triaza-9-boraheptacyclo[15.11.1.03,8.09,29.010,15.018,27.021,26]nonacosa-1(29),3,5,7,10,12,14,17,19,21,23,25,27-tridecaene (CID 174026133) is 20-tert-butyl-2,16-diphenyl-2,16,19-triaza-9-boraheptacyclo[15.11.1.03,8.09,29.010,15.018,27.021,26]nonacosa-1(29),3,5,7,10,12,14,17,19,21,23,25,27-tridecaene.
What is the SMILES notation for 20-tert-butyl-2,16-diphenyl-2,16,19-triaza-9-boraheptacyclo[15.11.1.03,8.09,29.010,15.018,27.021,26]nonacosa-1(29),3,5,7,10,12,14,17,19,21,23,25,27-tridecaene?
The canonical SMILES for 20-tert-butyl-2,16-diphenyl-2,16,19-triaza-9-boraheptacyclo[15.11.1.03,8.09,29.010,15.018,27.021,26]nonacosa-1(29),3,5,7,10,12,14,17,19,21,23,25,27-tridecaene is CC(C)(C)c1nc2c3c4c(cc2c2ccccc12)N(c1ccccc1)c1ccccc1B4c1ccccc1N3c1ccccc1.
What is the InChIKey of 20-tert-butyl-2,16-diphenyl-2,16,19-triaza-9-boraheptacyclo[15.11.1.03,8.09,29.010,15.018,27.021,26]nonacosa-1(29),3,5,7,10,12,14,17,19,21,23,25,27-tridecaene?
The InChIKey is ZGHZMLBLXOSDEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H32BN3/c1-41(2,3)40-30-21-11-10-20-29(30)31-26-36-37-39(38(31)43-40)45(28-18-8-5-9-19-28)35-25-15-13-23-33(35)42(37)32-22-12-14-24-34(32)44(36)27-16-6-4-7-17-27/h4-26H,1-3H3.
What are the key properties of 20-tert-butyl-2,16-diphenyl-2,16,19-triaza-9-boraheptacyclo[15.11.1.03,8.09,29.010,15.018,27.021,26]nonacosa-1(29),3,5,7,10,12,14,17,19,21,23,25,27-tridecaene?
20-tert-butyl-2,16-diphenyl-2,16,19-triaza-9-boraheptacyclo[15.11.1.03,8.09,29.010,15.018,27.021,26]nonacosa-1(29),3,5,7,10,12,14,17,19,21,23,25,27-tridecaene has a molecular weight of 577.54 g/mol, XLogP of 8.77, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 20-tert-butyl-2,16-diphenyl-2,16,19-triaza-9-boraheptacyclo[15.11.1.03,8.09,29.010,15.018,27.021,26]nonacosa-1(29),3,5,7,10,12,14,17,19,21,23,25,27-tridecaene is sourced from PubChem (CID 174026133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).