12-fluoro-9-(2,4,6-trimethylphenyl)-16-thia-2-aza-9,15-diboraheptacyclo[13.11.1.12,10.03,8.017,22.023,27.014,28]octacosa-1(26),3,5,7,10,12,14(28),17,19,21,23(27),24-dodecaene

C33H24B2FNS — CID 167362127

IUPAC12-fluoro-9-(2,4,6-trimethylphenyl)-16-thia-2-aza-9,15-diboraheptacyclo[13.11.1.12,10.03,8.017,22.023,27.014,28]octacosa-1(26),3,5,7,10,12,14(28),17,19,21,23(27),24-dodecaene
SMILESCc1cc(C)c(B2c3ccccc3N3c4cccc5c4B(Sc4ccccc4-5)c4cc(F)cc2c43)c(C)c1
InChIInChI=1S/C33H24B2FNS/c1-19-15-20(2)31(21(3)16-19)34-25-11-5-6-12-28(25)37-29-13-8-10-24-23-9-4-7-14-30(23)38-35(32(24)29)27-18-22(36)17-26(34)33(27)37/h4-18H,1-3H3
InChIKeyKDXWKTCXMJLBJA-UHFFFAOYSA-N
MW507.25 g/mol
LogP5.24
Rot. Bonds1

About 12-fluoro-9-(2,4,6-trimethylphenyl)-16-thia-2-aza-9,15-diboraheptacyclo[13.11.1.12,10.03,8.017,22.023,27.014,28]octacosa-1(26),3,5,7,10,12,14(28),17,19,21,23(27),24-dodecaene

12-fluoro-9-(2,4,6-trimethylphenyl)-16-thia-2-aza-9,15-diboraheptacyclo[13.11.1.12,10.03,8.017,22.023,27.014,28]octacosa-1(26),3,5,7,10,12,14(28),17,19,21,23(27),24-dodecaene (PubChem CID 167362127) has the molecular formula C33H24B2FNS and a molecular weight of 507.25 g/mol. Its IUPAC name is 12-fluoro-9-(2,4,6-trimethylphenyl)-16-thia-2-aza-9,15-diboraheptacyclo[13.11.1.12,10.03,8.017,22.023,27.014,28]octacosa-1(26),3,5,7,10,12,14(28),17,19,21,23(27),24-dodecaene.

Molecular Properties

Compound Name12-fluoro-9-(2,4,6-trimethylphenyl)-16-thia-2-aza-9,15-diboraheptacyclo[13.11.1.12,10.03,8.017,22.023,27.014,28]octacosa-1(26),3,5,7,10,12,14(28),17,19,21,23(27),24-dodecaene
PubChem CID167362127
Molecular FormulaC33H24B2FNS
Molecular Weight507.25 g/mol
Exact Mass507.18
IUPAC Name12-fluoro-9-(2,4,6-trimethylphenyl)-16-thia-2-aza-9,15-diboraheptacyclo[13.11.1.12,10.03,8.017,22.023,27.014,28]octacosa-1(26),3,5,7,10,12,14(28),17,19,21,23(27),24-dodecaene
SMILESCc1cc(C)c(B2c3ccccc3N3c4cccc5c4B(Sc4ccccc4-5)c4cc(F)cc2c43)c(C)c1
InChIInChI=1S/C33H24B2FNS/c1-19-15-20(2)31(21(3)16-19)34-25-11-5-6-12-28(25)37-29-13-8-10-24-23-9-4-7-14-30(23)38-35(32(24)29)27-18-22(36)17-26(34)33(27)37/h4-18H,1-3H3
InChIKeyKDXWKTCXMJLBJA-UHFFFAOYSA-N
XLogP5.24
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500507.25
LogP ≤ 55.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 12-fluoro-9-(2,4,6-trimethylphenyl)-16-thia-2-aza-9,15-diboraheptacyclo[13.11.1.12,10.03,8.017,22.023,27.014,28]octacosa-1(26),3,5,7,10,12,14(28),17,19,21,23(27),24-dodecaene with MolForge

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Related Compounds

13,21-dithia-1-aza-14,20-diboranonacyclo[17.13.1.12,6.120,28.07,12.015,33.022,27.014,35.032,34]pentatriaconta-2,4,6(35),7,9,11,15(33),16,18,22,24,26,28(34),29,31-pentadecaene
CID 167362148
17-tert-butyl-13,21-dithia-1-aza-14,20-diboranonacyclo[17.13.1.12,6.120,28.07,12.015,33.022,27.014,35.032,34]pentatriaconta-2,4,6(35),7,9,11,15,17,19(33),22,24,26,28(34),29,31-pentadecaene
CID 167362121
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
5,18-ditert-butyl-9,22-bis(2,4,6-trimethylphenyl)-2,15-diaza-9,22-diboraheptacyclo[13.11.1.12,10.03,8.016,21.023,27.014,28]octacosa-1(26),3(8),4,6,10(28),11,13,16(21),17,19,23(27),24-dodecaene
CID 164836298
35-deuterio-8,24-dithia-16-aza-9,23-diboranonacyclo[29.3.1.02,7.09,34.010,15.016,33.017,22.023,32.025,30]pentatriaconta-1(35),2,4,6,10,12,14,17,19,21,25,27,29,31,33-pentadecaene
CID 167362159
12,12,32,32-tetraphenyl-16,36-bis(2,4,6-trimethylphenyl)-2,22-diaza-16,36-diboraundecacyclo[20.18.1.12,17.03,15.05,13.06,11.023,35.025,33.026,31.037,41.021,42]dotetraconta-1(40),3,5(13),6,8,10,14,17(42),18,20,23,25(33),26,28,30,34,37(41),38-octadecaene
CID 153425044
6,19-ditert-butyl-9,22-bis(2,4,6-trimethylphenyl)-2,15-diaza-9,22-diboraheptacyclo[13.11.1.12,10.03,8.016,21.023,27.014,28]octacosa-1(26),3(8),4,6,10(28),11,13,16(21),17,19,23(27),24-dodecaene
CID 164836281
12,18,22,28,32,38-hexakis(2,6-difluorophenyl)-15,25,35-tris(2,4,6-trimethylphenyl)-12,18,22,28,32,38-hexaza-1,5,45-triboratridecacyclo[25.21.1.15,13.133,37.02,21.04,19.06,11.023,49.029,48.031,46.039,44.017,51.045,50]henpentaconta-2(21),3,6,8,10,13(51),14,16,19,23,25,27(49),29(48),30,33,35,37(50),39,41,43,46-henicosaene
CID 162714463
5,16-bis(2,4,6-trimethylphenyl)-12-oxa-22-thia-1-aza-5,16-diboraheptacyclo[15.11.1.02,15.04,13.06,11.021,29.023,28]nonacosa-2(15),3,6,8,10,13,17(29),18,20,23,25,27-dodecaene
CID 174034202
6,19-di(propan-2-yl)-9,22-bis(2,4,6-trimethylphenyl)-2,15-diaza-9,22-diboraheptacyclo[13.11.1.12,10.03,8.016,21.023,27.014,28]octacosa-1(26),3(8),4,6,10(28),11,13,16(21),17,19,23(27),24-dodecaene
CID 164836316
8,14-bis[2-(4-methyl-2-pyridinyl)phenyl]-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 159493823
12,12,28,28-tetramethyl-18,22-bis(2,4,6-trimethylphenyl)-1,5-diaza-18,22-diboranonacyclo[21.11.1.15,13.02,21.04,19.06,11.027,35.029,34.017,36]hexatriaconta-2(21),3,6,8,10,13,15,17(36),19,23(35),24,26,29,31,33-pentadecaene
CID 155605463

Frequently Asked Questions

What is the IUPAC name of 12-fluoro-9-(2,4,6-trimethylphenyl)-16-thia-2-aza-9,15-diboraheptacyclo[13.11.1.12,10.03,8.017,22.023,27.014,28]octacosa-1(26),3,5,7,10,12,14(28),17,19,21,23(27),24-dodecaene?
The IUPAC name of 12-fluoro-9-(2,4,6-trimethylphenyl)-16-thia-2-aza-9,15-diboraheptacyclo[13.11.1.12,10.03,8.017,22.023,27.014,28]octacosa-1(26),3,5,7,10,12,14(28),17,19,21,23(27),24-dodecaene (CID 167362127) is 12-fluoro-9-(2,4,6-trimethylphenyl)-16-thia-2-aza-9,15-diboraheptacyclo[13.11.1.12,10.03,8.017,22.023,27.014,28]octacosa-1(26),3,5,7,10,12,14(28),17,19,21,23(27),24-dodecaene.
What is the SMILES notation for 12-fluoro-9-(2,4,6-trimethylphenyl)-16-thia-2-aza-9,15-diboraheptacyclo[13.11.1.12,10.03,8.017,22.023,27.014,28]octacosa-1(26),3,5,7,10,12,14(28),17,19,21,23(27),24-dodecaene?
The canonical SMILES for 12-fluoro-9-(2,4,6-trimethylphenyl)-16-thia-2-aza-9,15-diboraheptacyclo[13.11.1.12,10.03,8.017,22.023,27.014,28]octacosa-1(26),3,5,7,10,12,14(28),17,19,21,23(27),24-dodecaene is Cc1cc(C)c(B2c3ccccc3N3c4cccc5c4B(Sc4ccccc4-5)c4cc(F)cc2c43)c(C)c1.
What is the InChIKey of 12-fluoro-9-(2,4,6-trimethylphenyl)-16-thia-2-aza-9,15-diboraheptacyclo[13.11.1.12,10.03,8.017,22.023,27.014,28]octacosa-1(26),3,5,7,10,12,14(28),17,19,21,23(27),24-dodecaene?
The InChIKey is KDXWKTCXMJLBJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H24B2FNS/c1-19-15-20(2)31(21(3)16-19)34-25-11-5-6-12-28(25)37-29-13-8-10-24-23-9-4-7-14-30(23)38-35(32(24)29)27-18-22(36)17-26(34)33(27)37/h4-18H,1-3H3.
What are the key properties of 12-fluoro-9-(2,4,6-trimethylphenyl)-16-thia-2-aza-9,15-diboraheptacyclo[13.11.1.12,10.03,8.017,22.023,27.014,28]octacosa-1(26),3,5,7,10,12,14(28),17,19,21,23(27),24-dodecaene?
12-fluoro-9-(2,4,6-trimethylphenyl)-16-thia-2-aza-9,15-diboraheptacyclo[13.11.1.12,10.03,8.017,22.023,27.014,28]octacosa-1(26),3,5,7,10,12,14(28),17,19,21,23(27),24-dodecaene has a molecular weight of 507.25 g/mol, XLogP of 5.24, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 12-fluoro-9-(2,4,6-trimethylphenyl)-16-thia-2-aza-9,15-diboraheptacyclo[13.11.1.12,10.03,8.017,22.023,27.014,28]octacosa-1(26),3,5,7,10,12,14(28),17,19,21,23(27),24-dodecaene is sourced from PubChem (CID 167362127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).