24-tert-butyl-6,11-dipyridin-3-yl-21-thia-2-aza-14-boraheptacyclo[12.11.1.12,9.03,8.015,20.022,26.013,27]heptacosa-1(26),3(8),4,6,9(27),10,12,15,17,19,22,24-dodecaene

C38H28BN3S — CID 174034918

IUPAC24-tert-butyl-6,11-dipyridin-3-yl-21-thia-2-aza-14-boraheptacyclo[12.11.1.12,9.03,8.015,20.022,26.013,27]heptacosa-1(26),3(8),4,6,9(27),10,12,15,17,19,22,24-dodecaene
SMILESCC(C)(C)c1cc2c3c(c1)-n1c4ccc(-c5cccnc5)cc4c4cc(-c5cccnc5)cc(c41)B3c1ccccc1S2
InChIInChI=1S/C38H28BN3S/c1-38(2,3)27-19-33-36-35(20-27)43-34-11-5-4-10-30(34)39(36)31-18-26(25-9-7-15-41-22-25)17-29-28-16-23(24-8-6-14-40-21-24)12-13-32(28)42(33)37(29)31/h4-22H,1-3H3
InChIKeyZIAJFNTVAZNIOZ-UHFFFAOYSA-N
MW569.54 g/mol
LogP7.50
Rot. Bonds2

About 24-tert-butyl-6,11-dipyridin-3-yl-21-thia-2-aza-14-boraheptacyclo[12.11.1.12,9.03,8.015,20.022,26.013,27]heptacosa-1(26),3(8),4,6,9(27),10,12,15,17,19,22,24-dodecaene

24-tert-butyl-6,11-dipyridin-3-yl-21-thia-2-aza-14-boraheptacyclo[12.11.1.12,9.03,8.015,20.022,26.013,27]heptacosa-1(26),3(8),4,6,9(27),10,12,15,17,19,22,24-dodecaene (PubChem CID 174034918) has the molecular formula C38H28BN3S and a molecular weight of 569.54 g/mol. Its IUPAC name is 24-tert-butyl-6,11-dipyridin-3-yl-21-thia-2-aza-14-boraheptacyclo[12.11.1.12,9.03,8.015,20.022,26.013,27]heptacosa-1(26),3(8),4,6,9(27),10,12,15,17,19,22,24-dodecaene.

Molecular Properties

Compound Name24-tert-butyl-6,11-dipyridin-3-yl-21-thia-2-aza-14-boraheptacyclo[12.11.1.12,9.03,8.015,20.022,26.013,27]heptacosa-1(26),3(8),4,6,9(27),10,12,15,17,19,22,24-dodecaene
PubChem CID174034918
Molecular FormulaC38H28BN3S
Molecular Weight569.54 g/mol
Exact Mass569.21
IUPAC Name24-tert-butyl-6,11-dipyridin-3-yl-21-thia-2-aza-14-boraheptacyclo[12.11.1.12,9.03,8.015,20.022,26.013,27]heptacosa-1(26),3(8),4,6,9(27),10,12,15,17,19,22,24-dodecaene
SMILESCC(C)(C)c1cc2c3c(c1)-n1c4ccc(-c5cccnc5)cc4c4cc(-c5cccnc5)cc(c41)B3c1ccccc1S2
InChIInChI=1S/C38H28BN3S/c1-38(2,3)27-19-33-36-35(20-27)43-34-11-5-4-10-30(34)39(36)31-18-26(25-9-7-15-41-22-25)17-29-28-16-23(24-8-6-14-40-21-24)12-13-32(28)42(33)37(29)31/h4-22H,1-3H3
InChIKeyZIAJFNTVAZNIOZ-UHFFFAOYSA-N
XLogP7.50
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500569.54
LogP ≤ 57.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 24-tert-butyl-6,11-dipyridin-3-yl-21-thia-2-aza-14-boraheptacyclo[12.11.1.12,9.03,8.015,20.022,26.013,27]heptacosa-1(26),3(8),4,6,9(27),10,12,15,17,19,22,24-dodecaene with MolForge

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Related Compounds

24-tert-butyl-11-(4,6-diphenyl-1,3,5-triazin-2-yl)-21-thia-2-aza-14-boraheptacyclo[12.11.1.12,9.03,8.015,20.022,26.013,27]heptacosa-1(26),3,5,7,9(27),10,12,15,17,19,22,24-dodecaene
CID 174034948
24-tert-butyl-21-thia-2-aza-14-boraheptacyclo[12.11.1.12,9.03,8.015,20.022,26.013,27]heptacosa-1(26),3,5,7,9,11,13(27),15,17,19,22,24-dodecaene
CID 174034846
24-bromo-6,11-ditert-butyl-21-thia-2-aza-14-boraheptacyclo[12.11.1.12,9.03,8.015,20.022,26.013,27]heptacosa-1(26),3(8),4,6,9(27),10,12,15,17,19,22,24-dodecaene
CID 164675943
6,11-di(carbazol-9-yl)-24-phenyl-21-thia-2-aza-14-boraheptacyclo[12.11.1.12,9.03,8.015,20.022,26.013,27]heptacosa-1(26),3(8),4,6,9(27),10,12,15,17,19,22,24-dodecaene
CID 174034938
4,9,23,28-tetrakis(4-tert-butylphenyl)-16-[6-(3,5-ditert-butylphenyl)-2-pyridinyl]-13,19-diaza-1-boranonacyclo[16.12.1.12,6.119,26.07,12.014,31.020,25.013,33.030,32]tritriaconta-2,4,6(33),7(12),8,10,14,16,18(31),20(25),21,23,26(32),27,29-pentadecaene
CID 169047998
9,23-ditert-butyl-16-(4,6-diphenyl-1,3,5-triazin-2-yl)-4,28-diphenyl-13,19-diaza-1-boranonacyclo[16.12.1.12,6.119,26.07,12.014,31.020,25.013,33.030,32]tritriaconta-2,4,6(33),7(12),8,10,14,16,18(31),20(25),21,23,26(32),27,29-pentadecaene
CID 169047467
21,26-ditert-butyl-33-(4,6-dipyridin-3-yl-1,3,5-triazin-2-yl)-30,36-diaza-18-borapentadecacyclo[34.18.1.118,31.119,23.02,15.03,8.09,14.017,55.024,29.037,54.040,53.041,46.047,52.030,57.035,56]heptapentaconta-1(55),2(15),3,5,7,9,11,13,16,19,21,23(57),24(29),25,27,31(56),32,34,37(54),38,40(53),41,43,45,47,49,51-heptacosaene
CID 176875545
23,37-ditert-butyl-26,30,34-trithia-20,40-diaza-1,8-diborapentadecacyclo[33.16.1.18,21.19,13.140,47.02,33.04,31.05,29.07,27.014,19.039,52.041,46.020,55.025,54.051,53]pentapentaconta-2,4(31),5(29),6,9(55),10,12,14,16,18,21(54),22,24,27,32,35,37,39(52),41,43,45,47,49,51(53)-tetracosaene
CID 156621657
4,28-ditert-butyl-9,23-bis(4-tert-butylphenyl)-13,19-diaza-1-boranonacyclo[16.12.1.12,6.119,26.07,12.014,31.020,25.013,33.030,32]tritriaconta-2,4,6(33),7(12),8,10,14(31),15,17,20(25),21,23,26(32),27,29-pentadecaene
CID 171720820
16-tert-butyl-4,23-bis[4-(3-methyloxiran-2-yl)oxyphenyl]-13,19-diaza-1-boranonacyclo[16.12.1.12,6.119,26.07,12.014,31.020,25.013,33.030,32]tritriaconta-2,4,6(33),7,9,11,14(31),15,17,20(25),21,23,26,28,30(32)-pentadecaene
CID 169018613
4,9,23,29-tetratert-butyl-16-(4-pyridin-2-ylphenyl)-26-thia-13,19-diaza-1-boranonacyclo[16.13.1.12,6.119,27.07,12.014,32.020,25.013,34.031,33]tetratriaconta-2,4,6(34),7(12),8,10,14(32),15,17,20(25),21,23,27(33),28,30-pentadecaene
CID 177263762
4,28-bis(4-tert-butylphenyl)-9,23-diphenyl-16-(4-phenylquinazolin-2-yl)-13,19-diaza-1-boranonacyclo[16.12.1.12,6.119,26.07,12.014,31.020,25.013,33.030,32]tritriaconta-2,4,6(33),7(12),8,10,14,16,18(31),20(25),21,23,26(32),27,29-pentadecaene
CID 169047943

Frequently Asked Questions

What is the IUPAC name of 24-tert-butyl-6,11-dipyridin-3-yl-21-thia-2-aza-14-boraheptacyclo[12.11.1.12,9.03,8.015,20.022,26.013,27]heptacosa-1(26),3(8),4,6,9(27),10,12,15,17,19,22,24-dodecaene?
The IUPAC name of 24-tert-butyl-6,11-dipyridin-3-yl-21-thia-2-aza-14-boraheptacyclo[12.11.1.12,9.03,8.015,20.022,26.013,27]heptacosa-1(26),3(8),4,6,9(27),10,12,15,17,19,22,24-dodecaene (CID 174034918) is 24-tert-butyl-6,11-dipyridin-3-yl-21-thia-2-aza-14-boraheptacyclo[12.11.1.12,9.03,8.015,20.022,26.013,27]heptacosa-1(26),3(8),4,6,9(27),10,12,15,17,19,22,24-dodecaene.
What is the SMILES notation for 24-tert-butyl-6,11-dipyridin-3-yl-21-thia-2-aza-14-boraheptacyclo[12.11.1.12,9.03,8.015,20.022,26.013,27]heptacosa-1(26),3(8),4,6,9(27),10,12,15,17,19,22,24-dodecaene?
The canonical SMILES for 24-tert-butyl-6,11-dipyridin-3-yl-21-thia-2-aza-14-boraheptacyclo[12.11.1.12,9.03,8.015,20.022,26.013,27]heptacosa-1(26),3(8),4,6,9(27),10,12,15,17,19,22,24-dodecaene is CC(C)(C)c1cc2c3c(c1)-n1c4ccc(-c5cccnc5)cc4c4cc(-c5cccnc5)cc(c41)B3c1ccccc1S2.
What is the InChIKey of 24-tert-butyl-6,11-dipyridin-3-yl-21-thia-2-aza-14-boraheptacyclo[12.11.1.12,9.03,8.015,20.022,26.013,27]heptacosa-1(26),3(8),4,6,9(27),10,12,15,17,19,22,24-dodecaene?
The InChIKey is ZIAJFNTVAZNIOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H28BN3S/c1-38(2,3)27-19-33-36-35(20-27)43-34-11-5-4-10-30(34)39(36)31-18-26(25-9-7-15-41-22-25)17-29-28-16-23(24-8-6-14-40-21-24)12-13-32(28)42(33)37(29)31/h4-22H,1-3H3.
What are the key properties of 24-tert-butyl-6,11-dipyridin-3-yl-21-thia-2-aza-14-boraheptacyclo[12.11.1.12,9.03,8.015,20.022,26.013,27]heptacosa-1(26),3(8),4,6,9(27),10,12,15,17,19,22,24-dodecaene?
24-tert-butyl-6,11-dipyridin-3-yl-21-thia-2-aza-14-boraheptacyclo[12.11.1.12,9.03,8.015,20.022,26.013,27]heptacosa-1(26),3(8),4,6,9(27),10,12,15,17,19,22,24-dodecaene has a molecular weight of 569.54 g/mol, XLogP of 7.50, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 24-tert-butyl-6,11-dipyridin-3-yl-21-thia-2-aza-14-boraheptacyclo[12.11.1.12,9.03,8.015,20.022,26.013,27]heptacosa-1(26),3(8),4,6,9(27),10,12,15,17,19,22,24-dodecaene is sourced from PubChem (CID 174034918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).