10-(2-cyclobutylcyclohexa-1,3-dien-1-yl)-11-cyclohexa-1,5-dien-1-yl-9-methyl-1,11-diaza-8-borahexacyclo[10.9.2.02,7.08,23.015,22.016,21]tricosa-2,4,6,9,12(23),13,15(22),16,18,20-decaene

C37H33BN2 — CID 174083985

IUPAC10-(2-cyclobutylcyclohexa-1,3-dien-1-yl)-11-cyclohexa-1,5-dien-1-yl-9-methyl-1,11-diaza-8-borahexacyclo[10.9.2.02,7.08,23.015,22.016,21]tricosa-2,4,6,9,12(23),13,15(22),16,18,20-decaene
SMILESCC1=C(C2=C(C3CCC3)C=CCC2)N(C2=CCCC=C2)c2ccc3c4ccccc4n4c3c2B1c1ccccc1-4
InChIInChI=1S/C37H33BN2/c1-24-36(29-18-6-5-16-27(29)25-12-11-13-25)39(26-14-3-2-4-15-26)34-23-22-30-28-17-7-9-20-32(28)40-33-21-10-8-19-31(33)38(24)35(34)37(30)40/h3,5,7-10,14-17,19-23,25H,2,4,6,11-13,18H2,1H3
InChIKeySXKGGCBWXIRYDF-UHFFFAOYSA-N
MW516.50 g/mol
LogP8.02
Rot. Bonds3

About 10-(2-cyclobutylcyclohexa-1,3-dien-1-yl)-11-cyclohexa-1,5-dien-1-yl-9-methyl-1,11-diaza-8-borahexacyclo[10.9.2.02,7.08,23.015,22.016,21]tricosa-2,4,6,9,12(23),13,15(22),16,18,20-decaene

10-(2-cyclobutylcyclohexa-1,3-dien-1-yl)-11-cyclohexa-1,5-dien-1-yl-9-methyl-1,11-diaza-8-borahexacyclo[10.9.2.02,7.08,23.015,22.016,21]tricosa-2,4,6,9,12(23),13,15(22),16,18,20-decaene (PubChem CID 174083985) has the molecular formula C37H33BN2 and a molecular weight of 516.50 g/mol. Its IUPAC name is 10-(2-cyclobutylcyclohexa-1,3-dien-1-yl)-11-cyclohexa-1,5-dien-1-yl-9-methyl-1,11-diaza-8-borahexacyclo[10.9.2.02,7.08,23.015,22.016,21]tricosa-2,4,6,9,12(23),13,15(22),16,18,20-decaene.

Molecular Properties

Compound Name10-(2-cyclobutylcyclohexa-1,3-dien-1-yl)-11-cyclohexa-1,5-dien-1-yl-9-methyl-1,11-diaza-8-borahexacyclo[10.9.2.02,7.08,23.015,22.016,21]tricosa-2,4,6,9,12(23),13,15(22),16,18,20-decaene
PubChem CID174083985
Molecular FormulaC37H33BN2
Molecular Weight516.50 g/mol
Exact Mass516.27
IUPAC Name10-(2-cyclobutylcyclohexa-1,3-dien-1-yl)-11-cyclohexa-1,5-dien-1-yl-9-methyl-1,11-diaza-8-borahexacyclo[10.9.2.02,7.08,23.015,22.016,21]tricosa-2,4,6,9,12(23),13,15(22),16,18,20-decaene
SMILESCC1=C(C2=C(C3CCC3)C=CCC2)N(C2=CCCC=C2)c2ccc3c4ccccc4n4c3c2B1c1ccccc1-4
InChIInChI=1S/C37H33BN2/c1-24-36(29-18-6-5-16-27(29)25-12-11-13-25)39(26-14-3-2-4-15-26)34-23-22-30-28-17-7-9-20-32(28)40-33-21-10-8-19-31(33)38(24)35(34)37(30)40/h3,5,7-10,14-17,19-23,25H,2,4,6,11-13,18H2,1H3
InChIKeySXKGGCBWXIRYDF-UHFFFAOYSA-N
XLogP8.02
TPSA8.17 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500516.50
LogP ≤ 58.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 10-(2-cyclobutylcyclohexa-1,3-dien-1-yl)-11-cyclohexa-1,5-dien-1-yl-9-methyl-1,11-diaza-8-borahexacyclo[10.9.2.02,7.08,23.015,22.016,21]tricosa-2,4,6,9,12(23),13,15(22),16,18,20-decaene with MolForge

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Related Compounds

8-cyclohexa-1,5-dien-1-yl-14-(2-methylphenyl)-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 174139654
23,27-diphenyl-12,23,27,38-tetraza-1,5-diboratridecacyclo[29.13.2.219,22.02,26.04,24.05,21.06,11.012,20.013,18.028,45.032,37.038,46.039,44]octatetraconta-2(26),3,6,8,10,13,15,17,19,21,24,28(45),29,31(46),32,34,36,39,41,43,47-henicosaene
CID 157259046
3,11-diphenyl-3,11,22-triaza-1-boraoctacyclo[13.13.2.02,10.04,9.012,29.016,21.022,30.023,28]triaconta-2(10),4,6,8,12(29),13,15(30),16(21),17,23,25,27-dodecaene
CID 174036250
4-deuterio-13,24-diaza-1-boranonacyclo[15.13.2.12,6.07,12.014,31.018,23.024,32.025,30.013,33]tritriaconta-2(33),3,5,7,9,11,14(31),15,17(32),18,20,22,25,27,29-pentadecaene
CID 177271849
11-phenyl-3-oxa-11,22-diaza-1-boraoctacyclo[13.13.2.02,10.04,9.012,29.016,21.022,30.023,28]triaconta-2(10),4,6,8,12(29),13,15(30),16,18,20,23,25,27-tridecaene
CID 147780516
3,11-diphenyl-11,22-diaza-1-boraoctacyclo[13.13.2.02,10.04,9.012,29.016,21.022,30.023,28]triaconta-2(10),4,6,8,12(29),13,15(30),16,18,20,23,25,27-tridecaene
CID 171720851
13,24-diaza-1-boranonacyclo[15.13.2.12,6.07,12.014,31.018,23.024,32.025,30.013,33]tritriaconta-2(33),3,5,7,9,11,14,16,18,20,22,25,27,29,31-pentadecaen-15-yl(trimethyl)silane
CID 177271805
25-phenyl-2,21,25-triaza-14-boraundecacyclo[19.16.2.12,9.03,8.014,38.015,20.022,34.024,32.026,31.035,39.013,40]tetraconta-1(38),3,5,7,9,11,13(40),15,17,19,22(34),23,26,28,30,32,35(39),36-octadecaene
CID 177271863
20,34-diaza-27-boratridecacyclo[51.3.1.02,7.08,13.014,19.020,56.021,26.027,55.028,33.034,54.035,40.041,46.047,52]heptapentaconta-1(57),2,4,6,8,10,12,14,16,18,21,23,25,28,30,32,35,37,39,41,43,45,47,49,51,53,55-heptacosaene
CID 172522319
23,27-dithia-12,38-diaza-1,5-diboratridecacyclo[29.13.2.219,22.02,26.04,24.05,21.06,11.012,20.013,18.028,45.032,37.038,46.039,44]octatetraconta-2(26),3,6,8,10,13,15,17,19,21,24,28(45),29,31(46),32,34,36,39,41,43,47-henicosaene
CID 157389739
5-phenyl-5,20,31-triaza-1-boraundecacyclo[22.13.2.12,13.04,12.06,11.014,19.021,38.025,30.031,39.032,37.020,40]tetraconta-2,4(12),6,8,10,13(40),14,16,18,21(38),22,24(39),25,27,29,32,34,36-octadecaene
CID 170519842
13,24-diaza-1-boranonacyclo[15.13.2.12,6.07,12.014,31.018,23.024,32.025,30.013,33]tritriaconta-2(33),3,5,7,9,11,14,16,18,20,22,25,27,29,31-pentadecaen-16-yl(trimethyl)silane
CID 177271758

Frequently Asked Questions

What is the IUPAC name of 10-(2-cyclobutylcyclohexa-1,3-dien-1-yl)-11-cyclohexa-1,5-dien-1-yl-9-methyl-1,11-diaza-8-borahexacyclo[10.9.2.02,7.08,23.015,22.016,21]tricosa-2,4,6,9,12(23),13,15(22),16,18,20-decaene?
The IUPAC name of 10-(2-cyclobutylcyclohexa-1,3-dien-1-yl)-11-cyclohexa-1,5-dien-1-yl-9-methyl-1,11-diaza-8-borahexacyclo[10.9.2.02,7.08,23.015,22.016,21]tricosa-2,4,6,9,12(23),13,15(22),16,18,20-decaene (CID 174083985) is 10-(2-cyclobutylcyclohexa-1,3-dien-1-yl)-11-cyclohexa-1,5-dien-1-yl-9-methyl-1,11-diaza-8-borahexacyclo[10.9.2.02,7.08,23.015,22.016,21]tricosa-2,4,6,9,12(23),13,15(22),16,18,20-decaene.
What is the SMILES notation for 10-(2-cyclobutylcyclohexa-1,3-dien-1-yl)-11-cyclohexa-1,5-dien-1-yl-9-methyl-1,11-diaza-8-borahexacyclo[10.9.2.02,7.08,23.015,22.016,21]tricosa-2,4,6,9,12(23),13,15(22),16,18,20-decaene?
The canonical SMILES for 10-(2-cyclobutylcyclohexa-1,3-dien-1-yl)-11-cyclohexa-1,5-dien-1-yl-9-methyl-1,11-diaza-8-borahexacyclo[10.9.2.02,7.08,23.015,22.016,21]tricosa-2,4,6,9,12(23),13,15(22),16,18,20-decaene is CC1=C(C2=C(C3CCC3)C=CCC2)N(C2=CCCC=C2)c2ccc3c4ccccc4n4c3c2B1c1ccccc1-4.
What is the InChIKey of 10-(2-cyclobutylcyclohexa-1,3-dien-1-yl)-11-cyclohexa-1,5-dien-1-yl-9-methyl-1,11-diaza-8-borahexacyclo[10.9.2.02,7.08,23.015,22.016,21]tricosa-2,4,6,9,12(23),13,15(22),16,18,20-decaene?
The InChIKey is SXKGGCBWXIRYDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H33BN2/c1-24-36(29-18-6-5-16-27(29)25-12-11-13-25)39(26-14-3-2-4-15-26)34-23-22-30-28-17-7-9-20-32(28)40-33-21-10-8-19-31(33)38(24)35(34)37(30)40/h3,5,7-10,14-17,19-23,25H,2,4,6,11-13,18H2,1H3.
What are the key properties of 10-(2-cyclobutylcyclohexa-1,3-dien-1-yl)-11-cyclohexa-1,5-dien-1-yl-9-methyl-1,11-diaza-8-borahexacyclo[10.9.2.02,7.08,23.015,22.016,21]tricosa-2,4,6,9,12(23),13,15(22),16,18,20-decaene?
10-(2-cyclobutylcyclohexa-1,3-dien-1-yl)-11-cyclohexa-1,5-dien-1-yl-9-methyl-1,11-diaza-8-borahexacyclo[10.9.2.02,7.08,23.015,22.016,21]tricosa-2,4,6,9,12(23),13,15(22),16,18,20-decaene has a molecular weight of 516.50 g/mol, XLogP of 8.02, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 10-(2-cyclobutylcyclohexa-1,3-dien-1-yl)-11-cyclohexa-1,5-dien-1-yl-9-methyl-1,11-diaza-8-borahexacyclo[10.9.2.02,7.08,23.015,22.016,21]tricosa-2,4,6,9,12(23),13,15(22),16,18,20-decaene is sourced from PubChem (CID 174083985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).