8,14-bis(4-tert-butylphenyl)-11-ethyl-4,18-di(propan-2-yl)-22-thia-8,14-diazahexacyclo[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

C49H54N2S — CID 177078659

IUPAC8,14-bis(4-tert-butylphenyl)-11-ethyl-4,18-di(propan-2-yl)-22-thia-8,14-diazahexacyclo[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
SMILESCCc1cc2c3c(c1)N(c1ccc(C(C)(C)C)cc1)c1c(sc4ccc(C(C)C)cc14)C3c1cc(C(C)C)ccc1N2c1ccc(C(C)(C)C)cc1
InChIInChI=1S/C49H54N2S/c1-12-31-25-41-45-42(26-31)51(37-21-17-35(18-22-37)49(9,10)11)46-39-28-33(30(4)5)14-24-43(39)52-47(46)44(45)38-27-32(29(2)3)13-23-40(38)50(41)36-19-15-34(16-20-36)48(6,7)8/h13-30,44H,12H2,1-11H3
InChIKeyZCDVBIJDBQVIGS-UHFFFAOYSA-N
MW703.05 g/mol
LogP15.05
Rot. Bonds5

About 8,14-bis(4-tert-butylphenyl)-11-ethyl-4,18-di(propan-2-yl)-22-thia-8,14-diazahexacyclo[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

8,14-bis(4-tert-butylphenyl)-11-ethyl-4,18-di(propan-2-yl)-22-thia-8,14-diazahexacyclo[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 177078659) has the molecular formula C49H54N2S and a molecular weight of 703.05 g/mol. Its IUPAC name is 8,14-bis(4-tert-butylphenyl)-11-ethyl-4,18-di(propan-2-yl)-22-thia-8,14-diazahexacyclo[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 Name8,14-bis(4-tert-butylphenyl)-11-ethyl-4,18-di(propan-2-yl)-22-thia-8,14-diazahexacyclo[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 CID177078659
Molecular FormulaC49H54N2S
Molecular Weight703.05 g/mol
Exact Mass702.40
IUPAC Name8,14-bis(4-tert-butylphenyl)-11-ethyl-4,18-di(propan-2-yl)-22-thia-8,14-diazahexacyclo[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
SMILESCCc1cc2c3c(c1)N(c1ccc(C(C)(C)C)cc1)c1c(sc4ccc(C(C)C)cc14)C3c1cc(C(C)C)ccc1N2c1ccc(C(C)(C)C)cc1
InChIInChI=1S/C49H54N2S/c1-12-31-25-41-45-42(26-31)51(37-21-17-35(18-22-37)49(9,10)11)46-39-28-33(30(4)5)14-24-43(39)52-47(46)44(45)38-27-32(29(2)3)13-23-40(38)50(41)36-19-15-34(16-20-36)48(6,7)8/h13-30,44H,12H2,1-11H3
InChIKeyZCDVBIJDBQVIGS-UHFFFAOYSA-N
XLogP15.05
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500703.05
LogP ≤ 515.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 8,14-bis(4-tert-butylphenyl)-11-ethyl-4,18-di(propan-2-yl)-22-thia-8,14-diazahexacyclo[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

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Related Compounds

18-tert-butyl-8,14-bis(4-tert-butylphenyl)-4-propan-2-yl-22-thia-8,14-diazahexacyclo[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 177078636
11-methyl-14-phenyl-18-propan-2-yl-N-(3-propan-2-ylphenyl)-N,8-bis(4-propan-2-ylphenyl)-22-thia-8,14-diazahexacyclo[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-decaen-5-amine
CID 177078585
CID 174010949
CID 174010949
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
(3-methyl-5-propan-2-yl-1-benzothiophen-2-yl)methanamine
CID 81049299
23-[4,18-ditert-butyl-8,14-bis(4-tert-butylphenyl)-8,14-diazapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaen-11-yl]-23-azahexacyclo[12.7.1.13,21.02,7.08,13.018,22]tricosa-1(21),2(7),3,5,8,10,12,14,16,18(22),19-undecaene
CID 176826153
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
4,11,18-tri(propan-2-yl)-14-(4-propan-2-ylphenyl)-8-(3-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 171740574
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
11,17-bis[4-(1-benzofuran-2-yl)phenyl]-7,21-ditert-butyl-14-propan-2-yl-3,25-dithia-11,17-diaza-1-boraheptacyclo[14.10.1.02,10.04,9.012,27.018,26.019,24]heptacosa-2(10),4(9),5,7,12,14,16(27),18(26),19(24),20,22-undecaene
CID 171605550
11,17-bis(4-tert-butylphenyl)-14-ethyl-5,5,8,8,21,21,24,24-octamethyl-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),12,14,16(28),18,20(25),26-octaene
CID 167371370
11-ethyl-8,14-bis(4-ethylphenyl)-4,18-bis(4-propan-2-yl-2-pyridinyl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaene
CID 156629891

Frequently Asked Questions

What is the IUPAC name of 8,14-bis(4-tert-butylphenyl)-11-ethyl-4,18-di(propan-2-yl)-22-thia-8,14-diazahexacyclo[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 8,14-bis(4-tert-butylphenyl)-11-ethyl-4,18-di(propan-2-yl)-22-thia-8,14-diazahexacyclo[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 177078659) is 8,14-bis(4-tert-butylphenyl)-11-ethyl-4,18-di(propan-2-yl)-22-thia-8,14-diazahexacyclo[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 8,14-bis(4-tert-butylphenyl)-11-ethyl-4,18-di(propan-2-yl)-22-thia-8,14-diazahexacyclo[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 8,14-bis(4-tert-butylphenyl)-11-ethyl-4,18-di(propan-2-yl)-22-thia-8,14-diazahexacyclo[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 CCc1cc2c3c(c1)N(c1ccc(C(C)(C)C)cc1)c1c(sc4ccc(C(C)C)cc14)C3c1cc(C(C)C)ccc1N2c1ccc(C(C)(C)C)cc1.
What is the InChIKey of 8,14-bis(4-tert-butylphenyl)-11-ethyl-4,18-di(propan-2-yl)-22-thia-8,14-diazahexacyclo[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 ZCDVBIJDBQVIGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C49H54N2S/c1-12-31-25-41-45-42(26-31)51(37-21-17-35(18-22-37)49(9,10)11)46-39-28-33(30(4)5)14-24-43(39)52-47(46)44(45)38-27-32(29(2)3)13-23-40(38)50(41)36-19-15-34(16-20-36)48(6,7)8/h13-30,44H,12H2,1-11H3.
What are the key properties of 8,14-bis(4-tert-butylphenyl)-11-ethyl-4,18-di(propan-2-yl)-22-thia-8,14-diazahexacyclo[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?
8,14-bis(4-tert-butylphenyl)-11-ethyl-4,18-di(propan-2-yl)-22-thia-8,14-diazahexacyclo[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 703.05 g/mol, XLogP of 15.05, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 8,14-bis(4-tert-butylphenyl)-11-ethyl-4,18-di(propan-2-yl)-22-thia-8,14-diazahexacyclo[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 177078659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).