4,11,18-tritert-butyl-14-(4-tert-butylphenyl)-22-thia-14-aza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.016,21]tetracosa-2(7),3,5,9(24),10,12,15(23),16(21),17,19-decaene

C43H50BNS — CID 163499141

IUPAC4,11,18-tritert-butyl-14-(4-tert-butylphenyl)-22-thia-14-aza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.016,21]tetracosa-2(7),3,5,9(24),10,12,15(23),16(21),17,19-decaene
SMILESCC(C)(C)c1ccc(N2c3cc(C(C)(C)C)cc4c3B(c3cc(C(C)(C)C)ccc3C4)c3sc4ccc(C(C)(C)C)cc4c32)cc1
InChIInChI=1S/C43H50BNS/c1-40(2,3)28-15-18-32(19-16-28)45-35-25-31(43(10,11)12)22-27-21-26-13-14-30(42(7,8)9)24-34(26)44(37(27)35)39-38(45)33-23-29(41(4,5)6)17-20-36(33)46-39/h13-20,22-25H,21H2,1-12H3
InChIKeyCTEYMNMZQJTRJX-UHFFFAOYSA-N
MW623.76 g/mol
LogP10.29
Rot. Bonds1

About 4,11,18-tritert-butyl-14-(4-tert-butylphenyl)-22-thia-14-aza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.016,21]tetracosa-2(7),3,5,9(24),10,12,15(23),16(21),17,19-decaene

4,11,18-tritert-butyl-14-(4-tert-butylphenyl)-22-thia-14-aza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.016,21]tetracosa-2(7),3,5,9(24),10,12,15(23),16(21),17,19-decaene (PubChem CID 163499141) has the molecular formula C43H50BNS and a molecular weight of 623.76 g/mol. Its IUPAC name is 4,11,18-tritert-butyl-14-(4-tert-butylphenyl)-22-thia-14-aza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.016,21]tetracosa-2(7),3,5,9(24),10,12,15(23),16(21),17,19-decaene.

Molecular Properties

Compound Name4,11,18-tritert-butyl-14-(4-tert-butylphenyl)-22-thia-14-aza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.016,21]tetracosa-2(7),3,5,9(24),10,12,15(23),16(21),17,19-decaene
PubChem CID163499141
Molecular FormulaC43H50BNS
Molecular Weight623.76 g/mol
Exact Mass623.38
IUPAC Name4,11,18-tritert-butyl-14-(4-tert-butylphenyl)-22-thia-14-aza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.016,21]tetracosa-2(7),3,5,9(24),10,12,15(23),16(21),17,19-decaene
SMILESCC(C)(C)c1ccc(N2c3cc(C(C)(C)C)cc4c3B(c3cc(C(C)(C)C)ccc3C4)c3sc4ccc(C(C)(C)C)cc4c32)cc1
InChIInChI=1S/C43H50BNS/c1-40(2,3)28-15-18-32(19-16-28)45-35-25-31(43(10,11)12)22-27-21-26-13-14-30(42(7,8)9)24-34(26)44(37(27)35)39-38(45)33-23-29(41(4,5)6)17-20-36(33)46-39/h13-20,22-25H,21H2,1-12H3
InChIKeyCTEYMNMZQJTRJX-UHFFFAOYSA-N
XLogP10.29
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500623.76
LogP ≤ 510.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 4,11,18-tritert-butyl-14-(4-tert-butylphenyl)-22-thia-14-aza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.016,21]tetracosa-2(7),3,5,9(24),10,12,15(23),16(21),17,19-decaene with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4,11-ditert-butyl-8,14-bis(4-tert-butylphenyl)-18-phenyl-22-thia-8,14-diaza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.016,21]tetracosa-2(7),3,5,9(24),10,12,15(23),16(21),17,19-decaene
CID 170654115
5-[bis(4-tert-butylphenyl)methyl]-11,18-ditert-butyl-8,14-bis(4-tert-butylphenyl)-22-thia-8,14-diaza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.016,21]tetracosa-2(7),3,5,9(24),10,12,15(23),16(21),17,19-decaene
CID 176639462
4,18-ditert-butyl-14-(4-tert-butylphenyl)-11-methyl-8-(2,3,4,5,6-pentadeuteriophenyl)-22-thia-8,14-diaza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.016,21]tetracosa-2(7),3,5,9(24),10,12,15(23),16(21),17,19-decaene
CID 153498613
7,14-ditert-butyl-21,21,24,24-tetramethyl-11,17-bis(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-3-thia-11,17-diaza-1-boraheptacyclo[14.11.1.02,10.04,9.012,28.018,27.020,25]octacosa-2(10),4(9),5,7,12,14,16(28),18,20(25),26-decaene
CID 167373226
5,18-ditert-butyl-8,14-bis(4-tert-butylphenyl)-11-(1-tricyclo[4.3.1.13,8]undecanyl)-22-thia-8,14-diaza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.016,21]tetracosa-2(7),3,5,9(24),10,12,15(23),16(21),17,19-decaene
CID 174068045
8-(2-bicyclo[2.2.1]heptanyl)-4,18-ditert-butyl-14-(4-tert-butylphenyl)-11-methyl-22-thia-8,14-diaza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.016,21]tetracosa-2(7),3,5,9,11,13(24),15(23),16(21),17,19-decaene
CID 174171092
4,18-ditert-butyl-8-[4-tert-butyl-2-(3,5-ditert-butylphenyl)phenyl]-14-(4-tert-butylphenyl)-11-cyclohexyl-22-thia-8,14-diaza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.016,21]tetracosa-2(7),3,5,9,11,13(24),15(23),16(21),17,19-decaene
CID 176862809
8-(2-bicyclo[2.2.1]heptanyl)-4,18-ditert-butyl-14-(4-tert-butylphenyl)-11-(trideuteriomethyl)-22-thia-8,14-diaza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.016,21]tetracosa-2(7),3,5,9,11,13(24),15(23),16(21),17,19-decaene
CID 170672183
5,18-ditert-butyl-14-(4-tert-butylphenyl)-8-(4-triphenylen-2-ylphenyl)-22-thia-8,14-diaza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.016,21]tetracosa-2(7),3,5,9(24),10,12,15(23),16(21),17,19-decaene
CID 171740617
4,18-ditert-butyl-14-(4-tert-butylphenyl)-8-(4-tert-butyl-2-triphenylen-1-ylphenyl)-22-thia-8,14-diaza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.016,21]tetracosa-2(7),3,5,9,11,13(24),15(23),16(21),17,19-decaene
CID 171740646
15-tert-butyl-12-(4-tert-butyl-2-methylphenyl)-18-(4-tert-butylphenyl)-5,5,8,8,23,23,26,26-octamethyl-30-thia-12,18-diaza-1-boraoctacyclo[15.14.1.02,11.04,9.013,32.019,31.020,29.022,27]dotriaconta-2,4(9),10,13,15,17(32),19(31),20,22(27),28-decaene
CID 167372629
11-(2-bicyclo[4.2.0]octa-1(6),2,4-trienyl)-4,18-ditert-butyl-14-(4-tert-butylphenyl)-8-oxa-22-thia-14-aza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.016,21]tetracosa-2(7),3,5,9,11,13(24),15(23),16(21),17,19-decaene
CID 176602127

Frequently Asked Questions

What is the IUPAC name of 4,11,18-tritert-butyl-14-(4-tert-butylphenyl)-22-thia-14-aza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.016,21]tetracosa-2(7),3,5,9(24),10,12,15(23),16(21),17,19-decaene?
The IUPAC name of 4,11,18-tritert-butyl-14-(4-tert-butylphenyl)-22-thia-14-aza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.016,21]tetracosa-2(7),3,5,9(24),10,12,15(23),16(21),17,19-decaene (CID 163499141) is 4,11,18-tritert-butyl-14-(4-tert-butylphenyl)-22-thia-14-aza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.016,21]tetracosa-2(7),3,5,9(24),10,12,15(23),16(21),17,19-decaene.
What is the SMILES notation for 4,11,18-tritert-butyl-14-(4-tert-butylphenyl)-22-thia-14-aza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.016,21]tetracosa-2(7),3,5,9(24),10,12,15(23),16(21),17,19-decaene?
The canonical SMILES for 4,11,18-tritert-butyl-14-(4-tert-butylphenyl)-22-thia-14-aza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.016,21]tetracosa-2(7),3,5,9(24),10,12,15(23),16(21),17,19-decaene is CC(C)(C)c1ccc(N2c3cc(C(C)(C)C)cc4c3B(c3cc(C(C)(C)C)ccc3C4)c3sc4ccc(C(C)(C)C)cc4c32)cc1.
What is the InChIKey of 4,11,18-tritert-butyl-14-(4-tert-butylphenyl)-22-thia-14-aza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.016,21]tetracosa-2(7),3,5,9(24),10,12,15(23),16(21),17,19-decaene?
The InChIKey is CTEYMNMZQJTRJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H50BNS/c1-40(2,3)28-15-18-32(19-16-28)45-35-25-31(43(10,11)12)22-27-21-26-13-14-30(42(7,8)9)24-34(26)44(37(27)35)39-38(45)33-23-29(41(4,5)6)17-20-36(33)46-39/h13-20,22-25H,21H2,1-12H3.
What are the key properties of 4,11,18-tritert-butyl-14-(4-tert-butylphenyl)-22-thia-14-aza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.016,21]tetracosa-2(7),3,5,9(24),10,12,15(23),16(21),17,19-decaene?
4,11,18-tritert-butyl-14-(4-tert-butylphenyl)-22-thia-14-aza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.016,21]tetracosa-2(7),3,5,9(24),10,12,15(23),16(21),17,19-decaene has a molecular weight of 623.76 g/mol, XLogP of 10.29, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4,11,18-tritert-butyl-14-(4-tert-butylphenyl)-22-thia-14-aza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.016,21]tetracosa-2(7),3,5,9(24),10,12,15(23),16(21),17,19-decaene is sourced from PubChem (CID 163499141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).