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

C41H32BN3 — CID 174025931

IUPAC20-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
SMILESCCCCc1nc2c3c4c(cc2c2ccccc12)N(c1ccccc1)c1ccccc1B4c1ccccc1N3c1ccccc1
InChIInChI=1S/C41H32BN3/c1-2-3-24-35-31-21-11-10-20-30(31)32-27-38-39-41(40(32)43-35)45(29-18-8-5-9-19-29)37-26-15-13-23-34(37)42(39)33-22-12-14-25-36(33)44(38)28-16-6-4-7-17-28/h4-23,25-27H,2-3,24H2,1H3
InChIKeyYSQSDFOGBRJRCA-UHFFFAOYSA-N
MW577.54 g/mol
LogP8.81
Rot. Bonds5

About 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

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 (PubChem CID 174025931) has the molecular formula C41H32BN3 and a molecular weight of 577.54 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name20-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 CID174025931
Molecular FormulaC41H32BN3
Molecular Weight577.54 g/mol
Exact Mass577.27
IUPAC Name20-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
SMILESCCCCc1nc2c3c4c(cc2c2ccccc12)N(c1ccccc1)c1ccccc1B4c1ccccc1N3c1ccccc1
InChIInChI=1S/C41H32BN3/c1-2-3-24-35-31-21-11-10-20-30(31)32-27-38-39-41(40(32)43-35)45(29-18-8-5-9-19-29)37-26-15-13-23-34(37)42(39)33-22-12-14-25-36(33)44(38)28-16-6-4-7-17-28/h4-23,25-27H,2-3,24H2,1H3
InChIKeyYSQSDFOGBRJRCA-UHFFFAOYSA-N
XLogP8.81
TPSA19.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500577.54
LogP ≤ 58.81
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-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-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
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
11,15-bis(2-butylphenyl)-4,22-diphenyl-4,22-diaza-11,15-diborapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(14),2,5,7,9,12,16,18,20-nonaene
CID 153251087
4-pentyl-8,14-diphenyl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaene
CID 164970250
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
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
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
2,19-diphenyl-16-pyridin-4-yl-26-quinolin-8-yl-2,16,26-triaza-9,19-diboraheptacyclo[15.11.1.03,8.09,29.010,15.018,27.020,25]nonacosa-1(29),3,5,7,10,12,14,17,20,22,24,27-dodecaene
CID 165381614
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
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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCCCc1nc2c3c4c(cc2c2ccccc12)N(c1ccccc1)c1ccccc1B4c1ccccc1N3c1ccccc1.
What is the InChIKey of 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?
The InChIKey is YSQSDFOGBRJRCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H32BN3/c1-2-3-24-35-31-21-11-10-20-30(31)32-27-38-39-41(40(32)43-35)45(29-18-8-5-9-19-29)37-26-15-13-23-34(37)42(39)33-22-12-14-25-36(33)44(38)28-16-6-4-7-17-28/h4-23,25-27H,2-3,24H2,1H3.
What are the key properties of 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?
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 has a molecular weight of 577.54 g/mol, XLogP of 8.81, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 174025931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).