15-ethyl-15-methyl-26-thia-8-aza-1-boraheptacyclo[14.10.2.02,7.08,28.09,14.019,27.020,25]octacosa-2,4,6,9,11,13,16(28),17,19(27),20,22,24-dodecaene

C28H22BNS — CID 167362143

IUPAC15-ethyl-15-methyl-26-thia-8-aza-1-boraheptacyclo[14.10.2.02,7.08,28.09,14.019,27.020,25]octacosa-2,4,6,9,11,13,16(28),17,19(27),20,22,24-dodecaene
SMILESCCC1(C)c2ccccc2N2c3ccccc3B3Sc4ccccc4-c4ccc1c2c43
InChIInChI=1S/C28H22BNS/c1-3-28(2)20-11-5-7-13-23(20)30-24-14-8-6-12-22(24)29-26-19(16-17-21(28)27(26)30)18-10-4-9-15-25(18)31-29/h4-17H,3H2,1-2H3
InChIKeyCHBLTRUSMUHKTD-UHFFFAOYSA-N
MW415.37 g/mol
LogP6.38
Rot. Bonds1

About 15-ethyl-15-methyl-26-thia-8-aza-1-boraheptacyclo[14.10.2.02,7.08,28.09,14.019,27.020,25]octacosa-2,4,6,9,11,13,16(28),17,19(27),20,22,24-dodecaene

15-ethyl-15-methyl-26-thia-8-aza-1-boraheptacyclo[14.10.2.02,7.08,28.09,14.019,27.020,25]octacosa-2,4,6,9,11,13,16(28),17,19(27),20,22,24-dodecaene (PubChem CID 167362143) has the molecular formula C28H22BNS and a molecular weight of 415.37 g/mol. Its IUPAC name is 15-ethyl-15-methyl-26-thia-8-aza-1-boraheptacyclo[14.10.2.02,7.08,28.09,14.019,27.020,25]octacosa-2,4,6,9,11,13,16(28),17,19(27),20,22,24-dodecaene.

Molecular Properties

Compound Name15-ethyl-15-methyl-26-thia-8-aza-1-boraheptacyclo[14.10.2.02,7.08,28.09,14.019,27.020,25]octacosa-2,4,6,9,11,13,16(28),17,19(27),20,22,24-dodecaene
PubChem CID167362143
Molecular FormulaC28H22BNS
Molecular Weight415.37 g/mol
Exact Mass415.16
IUPAC Name15-ethyl-15-methyl-26-thia-8-aza-1-boraheptacyclo[14.10.2.02,7.08,28.09,14.019,27.020,25]octacosa-2,4,6,9,11,13,16(28),17,19(27),20,22,24-dodecaene
SMILESCCC1(C)c2ccccc2N2c3ccccc3B3Sc4ccccc4-c4ccc1c2c43
InChIInChI=1S/C28H22BNS/c1-3-28(2)20-11-5-7-13-23(20)30-24-14-8-6-12-22(24)29-26-19(16-17-21(28)27(26)30)18-10-4-9-15-25(18)31-29/h4-17H,3H2,1-2H3
InChIKeyCHBLTRUSMUHKTD-UHFFFAOYSA-N
XLogP6.38
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500415.37
LogP ≤ 56.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 15-ethyl-15-methyl-26-thia-8-aza-1-boraheptacyclo[14.10.2.02,7.08,28.09,14.019,27.020,25]octacosa-2,4,6,9,11,13,16(28),17,19(27),20,22,24-dodecaene with MolForge

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Related Compounds

15λ4,26-dithia-8-aza-1-boraheptacyclo[14.10.2.02,7.08,28.09,14.019,27.020,25]octacosa-2,4,6,9,11,13,16(28),17,19(27),20,22,24-dodecaene 15-oxide
CID 167362124
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
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
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
2-tert-butyl-10-[7'-(2-tert-butyl-9,9-dimethylacridin-10-yl)-9,9'-spirobi[fluorene]-2'-yl]-9-ethyl-9-methylacridine
CID 144530914
17-(9,9-dimethylacridin-10-yl)-7,27-dithia-14,20-diaza-1-boranonacyclo[17.13.1.12,6.120,28.08,13.015,33.021,26.014,35.032,34]pentatriaconta-2(35),3,5,8,10,12,15,17,19(33),21,23,25,28,30,32(34)-pentadecaene
CID 140856065
18,18-dimethyl-8-phenyl-1-aza-8-borahexacyclo[15.7.1.02,7.09,25.010,15.019,24]pentacosa-2,4,6,9(25),10,12,14,16,19,21,23-undecaene
CID 155605580
3-ethyl-1,3-dimethylindol-2-one
CID 14449303
9-ethyl-9,10,10-trimethylanthracene
CID 91063128
17-tert-butylspiro[8-thia-1-azapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15(20),16,18-nonaene-14,10'-anthracene]-9'-one
CID 164809042
11-(9,9-dimethylfluoren-2-yl)-14,14-dimethyl-8-phenyl-1-aza-8-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaene
CID 155605492

Frequently Asked Questions

What is the IUPAC name of 15-ethyl-15-methyl-26-thia-8-aza-1-boraheptacyclo[14.10.2.02,7.08,28.09,14.019,27.020,25]octacosa-2,4,6,9,11,13,16(28),17,19(27),20,22,24-dodecaene?
The IUPAC name of 15-ethyl-15-methyl-26-thia-8-aza-1-boraheptacyclo[14.10.2.02,7.08,28.09,14.019,27.020,25]octacosa-2,4,6,9,11,13,16(28),17,19(27),20,22,24-dodecaene (CID 167362143) is 15-ethyl-15-methyl-26-thia-8-aza-1-boraheptacyclo[14.10.2.02,7.08,28.09,14.019,27.020,25]octacosa-2,4,6,9,11,13,16(28),17,19(27),20,22,24-dodecaene.
What is the SMILES notation for 15-ethyl-15-methyl-26-thia-8-aza-1-boraheptacyclo[14.10.2.02,7.08,28.09,14.019,27.020,25]octacosa-2,4,6,9,11,13,16(28),17,19(27),20,22,24-dodecaene?
The canonical SMILES for 15-ethyl-15-methyl-26-thia-8-aza-1-boraheptacyclo[14.10.2.02,7.08,28.09,14.019,27.020,25]octacosa-2,4,6,9,11,13,16(28),17,19(27),20,22,24-dodecaene is CCC1(C)c2ccccc2N2c3ccccc3B3Sc4ccccc4-c4ccc1c2c43.
What is the InChIKey of 15-ethyl-15-methyl-26-thia-8-aza-1-boraheptacyclo[14.10.2.02,7.08,28.09,14.019,27.020,25]octacosa-2,4,6,9,11,13,16(28),17,19(27),20,22,24-dodecaene?
The InChIKey is CHBLTRUSMUHKTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H22BNS/c1-3-28(2)20-11-5-7-13-23(20)30-24-14-8-6-12-22(24)29-26-19(16-17-21(28)27(26)30)18-10-4-9-15-25(18)31-29/h4-17H,3H2,1-2H3.
What are the key properties of 15-ethyl-15-methyl-26-thia-8-aza-1-boraheptacyclo[14.10.2.02,7.08,28.09,14.019,27.020,25]octacosa-2,4,6,9,11,13,16(28),17,19(27),20,22,24-dodecaene?
15-ethyl-15-methyl-26-thia-8-aza-1-boraheptacyclo[14.10.2.02,7.08,28.09,14.019,27.020,25]octacosa-2,4,6,9,11,13,16(28),17,19(27),20,22,24-dodecaene has a molecular weight of 415.37 g/mol, XLogP of 6.38, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 15-ethyl-15-methyl-26-thia-8-aza-1-boraheptacyclo[14.10.2.02,7.08,28.09,14.019,27.020,25]octacosa-2,4,6,9,11,13,16(28),17,19(27),20,22,24-dodecaene is sourced from PubChem (CID 167362143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).