3,21-bis[(4-tert-butylphenyl)sulfonyl]-8,34-bis-(4-methylphenyl)sulfonyl-3,8,16,21,26,34-hexazaoctacyclo[21.13.1.15,19.16,18.110,14.124,36.128,32.012,30]dotetraconta-1(36),5,10,12,14(42),18(41),19(40),23(37),24(38),28(39),29,31-dodecaene

C70H76N6O8S4 — CID 100934370

IUPAC3,21-bis[(4-tert-butylphenyl)sulfonyl]-8,34-bis-(4-methylphenyl)sulfonyl-3,8,16,21,26,34-hexazaoctacyclo[21.13.1.15,19.16,18.110,14.124,36.128,32.012,30]dotetraconta-1(36),5,10,12,14(42),18(41),19(40),23(37),24(38),28(39),29,31-dodecaene
SMILESCc1ccc(S(=O)(=O)N2Cc3cc4cc(c3)-c3cc5cc(c3)CN(S(=O)(=O)c3ccc(C)cc3)Cc3cc(c6cc3CN(S(=O)(=O)c3ccc(C(C)(C)C)cc3)Cc3cc(c(cc3C2)CNC4)CN(S(=O)(=O)c2ccc(C(C)(C)C)cc2)C6)CNC5)cc1
InChIInChI=1S/C70H76N6O8S4/c1-47-9-17-65(18-10-47)85(77,78)73-39-51-25-49-27-53(29-51)54-28-50-26-52(30-54)40-74(86(79,80)66-19-11-48(2)12-20-66)44-60-32-56(38-72-36-50)58-34-62(60)46-76(88(83,84)68-23-15-64(16-24-68)70(6,7)8)45-61-33-57(55(37-71-35-49)31-59(61)43-73)41-75(42-58)87(81,82)67-21-13-63(14-22-67)69(3,4)5/h9-34,71-72H,35-46H2,1-8H3
InChIKeySDEXERBZJFPIRF-UHFFFAOYSA-N
MW1257.68 g/mol
LogP11.96
Rot. Bonds8

About 3,21-bis[(4-tert-butylphenyl)sulfonyl]-8,34-bis-(4-methylphenyl)sulfonyl-3,8,16,21,26,34-hexazaoctacyclo[21.13.1.15,19.16,18.110,14.124,36.128,32.012,30]dotetraconta-1(36),5,10,12,14(42),18(41),19(40),23(37),24(38),28(39),29,31-dodecaene

3,21-bis[(4-tert-butylphenyl)sulfonyl]-8,34-bis-(4-methylphenyl)sulfonyl-3,8,16,21,26,34-hexazaoctacyclo[21.13.1.15,19.16,18.110,14.124,36.128,32.012,30]dotetraconta-1(36),5,10,12,14(42),18(41),19(40),23(37),24(38),28(39),29,31-dodecaene (PubChem CID 100934370) has the molecular formula C70H76N6O8S4 and a molecular weight of 1257.68 g/mol. Its IUPAC name is 3,21-bis[(4-tert-butylphenyl)sulfonyl]-8,34-bis-(4-methylphenyl)sulfonyl-3,8,16,21,26,34-hexazaoctacyclo[21.13.1.15,19.16,18.110,14.124,36.128,32.012,30]dotetraconta-1(36),5,10,12,14(42),18(41),19(40),23(37),24(38),28(39),29,31-dodecaene.

Molecular Properties

Compound Name3,21-bis[(4-tert-butylphenyl)sulfonyl]-8,34-bis-(4-methylphenyl)sulfonyl-3,8,16,21,26,34-hexazaoctacyclo[21.13.1.15,19.16,18.110,14.124,36.128,32.012,30]dotetraconta-1(36),5,10,12,14(42),18(41),19(40),23(37),24(38),28(39),29,31-dodecaene
PubChem CID100934370
Molecular FormulaC70H76N6O8S4
Molecular Weight1257.68 g/mol
Exact Mass1256.46
IUPAC Name3,21-bis[(4-tert-butylphenyl)sulfonyl]-8,34-bis-(4-methylphenyl)sulfonyl-3,8,16,21,26,34-hexazaoctacyclo[21.13.1.15,19.16,18.110,14.124,36.128,32.012,30]dotetraconta-1(36),5,10,12,14(42),18(41),19(40),23(37),24(38),28(39),29,31-dodecaene
SMILESCc1ccc(S(=O)(=O)N2Cc3cc4cc(c3)-c3cc5cc(c3)CN(S(=O)(=O)c3ccc(C)cc3)Cc3cc(c6cc3CN(S(=O)(=O)c3ccc(C(C)(C)C)cc3)Cc3cc(c(cc3C2)CNC4)CN(S(=O)(=O)c2ccc(C(C)(C)C)cc2)C6)CNC5)cc1
InChIInChI=1S/C70H76N6O8S4/c1-47-9-17-65(18-10-47)85(77,78)73-39-51-25-49-27-53(29-51)54-28-50-26-52(30-54)40-74(86(79,80)66-19-11-48(2)12-20-66)44-60-32-56(38-72-36-50)58-34-62(60)46-76(88(83,84)68-23-15-64(16-24-68)70(6,7)8)45-61-33-57(55(37-71-35-49)31-59(61)43-73)41-75(42-58)87(81,82)67-21-13-63(14-22-67)69(3,4)5/h9-34,71-72H,35-46H2,1-8H3
InChIKeySDEXERBZJFPIRF-UHFFFAOYSA-N
XLogP11.96
TPSA173.58 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms88
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001257.68
LogP ≤ 511.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Analyze 3,21-bis[(4-tert-butylphenyl)sulfonyl]-8,34-bis-(4-methylphenyl)sulfonyl-3,8,16,21,26,34-hexazaoctacyclo[21.13.1.15,19.16,18.110,14.124,36.128,32.012,30]dotetraconta-1(36),5,10,12,14(42),18(41),19(40),23(37),24(38),28(39),29,31-dodecaene with MolForge

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Related Compounds

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4,12,17,25-tetrakis(bromomethyl)-8,21-bis-(4-methylphenyl)sulfonyl-8,21-diazapentacyclo[21.3.1.12,6.110,14.115,19]triaconta-1(27),2(30),3,5,10,12,14(29),15(28),16,18,23,25-dodecaene
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Frequently Asked Questions

What is the IUPAC name of 3,21-bis[(4-tert-butylphenyl)sulfonyl]-8,34-bis-(4-methylphenyl)sulfonyl-3,8,16,21,26,34-hexazaoctacyclo[21.13.1.15,19.16,18.110,14.124,36.128,32.012,30]dotetraconta-1(36),5,10,12,14(42),18(41),19(40),23(37),24(38),28(39),29,31-dodecaene?
The IUPAC name of 3,21-bis[(4-tert-butylphenyl)sulfonyl]-8,34-bis-(4-methylphenyl)sulfonyl-3,8,16,21,26,34-hexazaoctacyclo[21.13.1.15,19.16,18.110,14.124,36.128,32.012,30]dotetraconta-1(36),5,10,12,14(42),18(41),19(40),23(37),24(38),28(39),29,31-dodecaene (CID 100934370) is 3,21-bis[(4-tert-butylphenyl)sulfonyl]-8,34-bis-(4-methylphenyl)sulfonyl-3,8,16,21,26,34-hexazaoctacyclo[21.13.1.15,19.16,18.110,14.124,36.128,32.012,30]dotetraconta-1(36),5,10,12,14(42),18(41),19(40),23(37),24(38),28(39),29,31-dodecaene.
What is the SMILES notation for 3,21-bis[(4-tert-butylphenyl)sulfonyl]-8,34-bis-(4-methylphenyl)sulfonyl-3,8,16,21,26,34-hexazaoctacyclo[21.13.1.15,19.16,18.110,14.124,36.128,32.012,30]dotetraconta-1(36),5,10,12,14(42),18(41),19(40),23(37),24(38),28(39),29,31-dodecaene?
The canonical SMILES for 3,21-bis[(4-tert-butylphenyl)sulfonyl]-8,34-bis-(4-methylphenyl)sulfonyl-3,8,16,21,26,34-hexazaoctacyclo[21.13.1.15,19.16,18.110,14.124,36.128,32.012,30]dotetraconta-1(36),5,10,12,14(42),18(41),19(40),23(37),24(38),28(39),29,31-dodecaene is Cc1ccc(S(=O)(=O)N2Cc3cc4cc(c3)-c3cc5cc(c3)CN(S(=O)(=O)c3ccc(C)cc3)Cc3cc(c6cc3CN(S(=O)(=O)c3ccc(C(C)(C)C)cc3)Cc3cc(c(cc3C2)CNC4)CN(S(=O)(=O)c2ccc(C(C)(C)C)cc2)C6)CNC5)cc1.
What is the InChIKey of 3,21-bis[(4-tert-butylphenyl)sulfonyl]-8,34-bis-(4-methylphenyl)sulfonyl-3,8,16,21,26,34-hexazaoctacyclo[21.13.1.15,19.16,18.110,14.124,36.128,32.012,30]dotetraconta-1(36),5,10,12,14(42),18(41),19(40),23(37),24(38),28(39),29,31-dodecaene?
The InChIKey is SDEXERBZJFPIRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C70H76N6O8S4/c1-47-9-17-65(18-10-47)85(77,78)73-39-51-25-49-27-53(29-51)54-28-50-26-52(30-54)40-74(86(79,80)66-19-11-48(2)12-20-66)44-60-32-56(38-72-36-50)58-34-62(60)46-76(88(83,84)68-23-15-64(16-24-68)70(6,7)8)45-61-33-57(55(37-71-35-49)31-59(61)43-73)41-75(42-58)87(81,82)67-21-13-63(14-22-67)69(3,4)5/h9-34,71-72H,35-46H2,1-8H3.
What are the key properties of 3,21-bis[(4-tert-butylphenyl)sulfonyl]-8,34-bis-(4-methylphenyl)sulfonyl-3,8,16,21,26,34-hexazaoctacyclo[21.13.1.15,19.16,18.110,14.124,36.128,32.012,30]dotetraconta-1(36),5,10,12,14(42),18(41),19(40),23(37),24(38),28(39),29,31-dodecaene?
3,21-bis[(4-tert-butylphenyl)sulfonyl]-8,34-bis-(4-methylphenyl)sulfonyl-3,8,16,21,26,34-hexazaoctacyclo[21.13.1.15,19.16,18.110,14.124,36.128,32.012,30]dotetraconta-1(36),5,10,12,14(42),18(41),19(40),23(37),24(38),28(39),29,31-dodecaene has a molecular weight of 1257.68 g/mol, XLogP of 11.96, 8 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 3,21-bis[(4-tert-butylphenyl)sulfonyl]-8,34-bis-(4-methylphenyl)sulfonyl-3,8,16,21,26,34-hexazaoctacyclo[21.13.1.15,19.16,18.110,14.124,36.128,32.012,30]dotetraconta-1(36),5,10,12,14(42),18(41),19(40),23(37),24(38),28(39),29,31-dodecaene is sourced from PubChem (CID 100934370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).