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

C48H52N2S — CID 177078636

IUPAC18-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
SMILESCC(C)c1ccc2c(c1)C1c3sc4ccc(C(C)(C)C)cc4c3N(c3ccc(C(C)(C)C)cc3)c3cccc(c31)N2c1ccc(C(C)(C)C)cc1
InChIInChI=1S/C48H52N2S/c1-29(2)30-15-25-38-36(27-30)42-43-39(49(38)34-21-16-31(17-22-34)46(3,4)5)13-12-14-40(43)50(35-23-18-32(19-24-35)47(6,7)8)44-37-28-33(48(9,10)11)20-26-41(37)51-45(42)44/h12-29,42H,1-11H3
InChIKeyZIHGEIVRXNRDNS-UHFFFAOYSA-N
MW689.02 g/mol
LogP14.66
Rot. Bonds3

About 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

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 (PubChem CID 177078636) has the molecular formula C48H52N2S and a molecular weight of 689.02 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name18-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
PubChem CID177078636
Molecular FormulaC48H52N2S
Molecular Weight689.02 g/mol
Exact Mass688.39
IUPAC Name18-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
SMILESCC(C)c1ccc2c(c1)C1c3sc4ccc(C(C)(C)C)cc4c3N(c3ccc(C(C)(C)C)cc3)c3cccc(c31)N2c1ccc(C(C)(C)C)cc1
InChIInChI=1S/C48H52N2S/c1-29(2)30-15-25-38-36(27-30)42-43-39(49(38)34-21-16-31(17-22-34)46(3,4)5)13-12-14-40(43)50(35-23-18-32(19-24-35)47(6,7)8)44-37-28-33(48(9,10)11)20-26-41(37)51-45(42)44/h12-29,42H,1-11H3
InChIKeyZIHGEIVRXNRDNS-UHFFFAOYSA-N
XLogP14.66
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500689.02
LogP ≤ 514.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 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 with MolForge

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Related Compounds

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
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
18-tert-butyl-8-[4-tert-butyl-2-(9-methylcarbazol-3-yl)phenyl]-4-propan-2-yl-14-(4-propan-2-ylphenyl)-22-thia-8,14-diaza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.016,21]tetracosa-2(7),3,5,9,11,13(24),15(23),16(21),17,19-decaene
CID 176593121
18-tert-butyl-8-(4-tert-butyl-2-triphenylen-2-ylphenyl)-4-phenyl-14-(4-propan-2-ylphenyl)-22-thia-8,14-diaza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.016,21]tetracosa-2(7),3,5,9,11,13(24),15(23),16(21),17,19-decaene
CID 176593015
7,21-ditert-butyl-11-(4-tert-butylphenyl)-17-(4-tert-butyl-2-triphenylen-1-ylphenyl)-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(27),13,15,18(26),19(24),20,22-undecaene
CID 171740600
18-tert-butyl-8-(4-tert-butyl-2-triphenylen-2-ylphenyl)-4,5-bis(4-methylphenyl)-14-(4-propan-2-ylphenyl)-22-thia-8,14-diaza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.016,21]tetracosa-2,4,6,9,11,13(24),15(23),16(21),17,19-decaene
CID 176593056
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
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
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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC(C)c1ccc2c(c1)C1c3sc4ccc(C(C)(C)C)cc4c3N(c3ccc(C(C)(C)C)cc3)c3cccc(c31)N2c1ccc(C(C)(C)C)cc1.
What is the InChIKey of 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?
The InChIKey is ZIHGEIVRXNRDNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H52N2S/c1-29(2)30-15-25-38-36(27-30)42-43-39(49(38)34-21-16-31(17-22-34)46(3,4)5)13-12-14-40(43)50(35-23-18-32(19-24-35)47(6,7)8)44-37-28-33(48(9,10)11)20-26-41(37)51-45(42)44/h12-29,42H,1-11H3.
What are the key properties of 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?
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 has a molecular weight of 689.02 g/mol, XLogP of 14.66, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 177078636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).