(14S)-8-bromo-12,12-dimethyl-2,2-dioxo-2λ6-thia-3,9,11,18,23-pentazatetracyclo[17.3.1.111,14.05,10]tetracosa-1(22),5(10),6,8,19(23),20-hexaen-4-one;tert-butyl-dimethyl-(1H-pyrazol-5-yl)silane;(14S)-8-[3-[tert-butyl(dimethyl)silyl]pyrazol-1-yl]-12,12-dimethyl-2,2-dioxo-2λ6-thia-3,9,11,18,23-pentazatetracyclo[17.3.1.111,14.05,10]tetracosa-1(22),5(10),6,8,19(23),20-hexaen-4-one

C58H83BrN14O6S2Si2 — CID 161297737

IUPAC(14S)-8-bromo-12,12-dimethyl-2,2-dioxo-2λ6-thia-3,9,11,18,23-pentazatetracyclo[17.3.1.111,14.05,10]tetracosa-1(22),5(10),6,8,19(23),20-hexaen-4-one;tert-butyl-dimethyl-(1H-pyrazol-5-yl)silane;(14S)-8-[3-[tert-butyl(dimethyl)silyl]pyrazol-1-yl]-12,12-dimethyl-2,2-dioxo-2λ6-thia-3,9,11,18,23-pentazatetracyclo[17.3.1.111,14.05,10]tetracosa-1(22),5(10),6,8,19(23),20-hexaen-4-one
SMILESCC(C)(C)[Si](C)(C)c1ccn[nH]1.CC1(C)C[C@@H]2CCCNc3cccc(n3)S(=O)(=O)NC(=O)c3ccc(-n4ccc([Si](C)(C)C(C)(C)C)n4)nc3N1C2.CC1(C)C[C@@H]2CCCNc3cccc(n3)S(=O)(=O)NC(=O)c3ccc(Br)nc3N1C2
InChIInChI=1S/C29H41N7O3SSi.C20H24BrN5O3S.C9H18N2Si/c1-28(2,3)41(6,7)25-15-17-36(33-25)23-14-13-21-26(32-23)35-19-20(18-29(35,4)5)10-9-16-30-22-11-8-12-24(31-22)40(38,39)34-27(21)37;1-20(2)11-13-5-4-10-22-16-6-3-7-17(24-16)30(28,29)25-19(27)14-8-9-15(21)23-18(14)26(20)12-13;1-9(2,3)12(4,5)8-6-7-10-11-8/h8,11-15,17,20H,9-10,16,18-19H2,1-7H3,(H,30,31)(H,34,37);3,6-9,13H,4-5,10-12H2,1-2H3,(H,22,24)(H,25,27);6-7H,1-5H3,(H,10,11)/t20-;13-;/m00./s1
InChIKeyVHEUEBNUPHHIKS-STSLMOMBSA-N
MW1272.60 g/mol
LogP9.60
Rot. Bonds3

About (14S)-8-bromo-12,12-dimethyl-2,2-dioxo-2λ6-thia-3,9,11,18,23-pentazatetracyclo[17.3.1.111,14.05,10]tetracosa-1(22),5(10),6,8,19(23),20-hexaen-4-one;tert-butyl-dimethyl-(1H-pyrazol-5-yl)silane;(14S)-8-[3-[tert-butyl(dimethyl)silyl]pyrazol-1-yl]-12,12-dimethyl-2,2-dioxo-2λ6-thia-3,9,11,18,23-pentazatetracyclo[17.3.1.111,14.05,10]tetracosa-1(22),5(10),6,8,19(23),20-hexaen-4-one

(14S)-8-bromo-12,12-dimethyl-2,2-dioxo-2λ6-thia-3,9,11,18,23-pentazatetracyclo[17.3.1.111,14.05,10]tetracosa-1(22),5(10),6,8,19(23),20-hexaen-4-one;tert-butyl-dimethyl-(1H-pyrazol-5-yl)silane;(14S)-8-[3-[tert-butyl(dimethyl)silyl]pyrazol-1-yl]-12,12-dimethyl-2,2-dioxo-2λ6-thia-3,9,11,18,23-pentazatetracyclo[17.3.1.111,14.05,10]tetracosa-1(22),5(10),6,8,19(23),20-hexaen-4-one (PubChem CID 161297737) has the molecular formula C58H83BrN14O6S2Si2 and a molecular weight of 1272.60 g/mol. Its IUPAC name is (14S)-8-bromo-12,12-dimethyl-2,2-dioxo-2λ6-thia-3,9,11,18,23-pentazatetracyclo[17.3.1.111,14.05,10]tetracosa-1(22),5(10),6,8,19(23),20-hexaen-4-one;tert-butyl-dimethyl-(1H-pyrazol-5-yl)silane;(14S)-8-[3-[tert-butyl(dimethyl)silyl]pyrazol-1-yl]-12,12-dimethyl-2,2-dioxo-2λ6-thia-3,9,11,18,23-pentazatetracyclo[17.3.1.111,14.05,10]tetracosa-1(22),5(10),6,8,19(23),20-hexaen-4-one.

Molecular Properties

Compound Name(14S)-8-bromo-12,12-dimethyl-2,2-dioxo-2λ6-thia-3,9,11,18,23-pentazatetracyclo[17.3.1.111,14.05,10]tetracosa-1(22),5(10),6,8,19(23),20-hexaen-4-one;tert-butyl-dimethyl-(1H-pyrazol-5-yl)silane;(14S)-8-[3-[tert-butyl(dimethyl)silyl]pyrazol-1-yl]-12,12-dimethyl-2,2-dioxo-2λ6-thia-3,9,11,18,23-pentazatetracyclo[17.3.1.111,14.05,10]tetracosa-1(22),5(10),6,8,19(23),20-hexaen-4-one
PubChem CID161297737
Molecular FormulaC58H83BrN14O6S2Si2
Molecular Weight1272.60 g/mol
Exact Mass1270.48
IUPAC Name(14S)-8-bromo-12,12-dimethyl-2,2-dioxo-2λ6-thia-3,9,11,18,23-pentazatetracyclo[17.3.1.111,14.05,10]tetracosa-1(22),5(10),6,8,19(23),20-hexaen-4-one;tert-butyl-dimethyl-(1H-pyrazol-5-yl)silane;(14S)-8-[3-[tert-butyl(dimethyl)silyl]pyrazol-1-yl]-12,12-dimethyl-2,2-dioxo-2λ6-thia-3,9,11,18,23-pentazatetracyclo[17.3.1.111,14.05,10]tetracosa-1(22),5(10),6,8,19(23),20-hexaen-4-one
SMILESCC(C)(C)[Si](C)(C)c1ccn[nH]1.CC1(C)C[C@@H]2CCCNc3cccc(n3)S(=O)(=O)NC(=O)c3ccc(-n4ccc([Si](C)(C)C(C)(C)C)n4)nc3N1C2.CC1(C)C[C@@H]2CCCNc3cccc(n3)S(=O)(=O)NC(=O)c3ccc(Br)nc3N1C2
InChIInChI=1S/C29H41N7O3SSi.C20H24BrN5O3S.C9H18N2Si/c1-28(2,3)41(6,7)25-15-17-36(33-25)23-14-13-21-26(32-23)35-19-20(18-29(35,4)5)10-9-16-30-22-11-8-12-24(31-22)40(38,39)34-27(21)37;1-20(2)11-13-5-4-10-22-16-6-3-7-17(24-16)30(28,29)25-19(27)14-8-9-15(21)23-18(14)26(20)12-13;1-9(2,3)12(4,5)8-6-7-10-11-8/h8,11-15,17,20H,9-10,16,18-19H2,1-7H3,(H,30,31)(H,34,37);3,6-9,13H,4-5,10-12H2,1-2H3,(H,22,24)(H,25,27);6-7H,1-5H3,(H,10,11)/t20-;13-;/m00./s1
InChIKeyVHEUEBNUPHHIKS-STSLMOMBSA-N
XLogP9.60
TPSA255.08 Ų
H-Bond Donors5
H-Bond Acceptors17
Rotatable Bonds3
Heavy Atoms83
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001272.60
LogP ≤ 59.60
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1017

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Analyze (14S)-8-bromo-12,12-dimethyl-2,2-dioxo-2λ6-thia-3,9,11,18,23-pentazatetracyclo[17.3.1.111,14.05,10]tetracosa-1(22),5(10),6,8,19(23),20-hexaen-4-one;tert-butyl-dimethyl-(1H-pyrazol-5-yl)silane;(14S)-8-[3-[tert-butyl(dimethyl)silyl]pyrazol-1-yl]-12,12-dimethyl-2,2-dioxo-2λ6-thia-3,9,11,18,23-pentazatetracyclo[17.3.1.111,14.05,10]tetracosa-1(22),5(10),6,8,19(23),20-hexaen-4-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (14S)-8-bromo-12,12-dimethyl-2,2-dioxo-2λ6-thia-3,9,11,18,23-pentazatetracyclo[17.3.1.111,14.05,10]tetracosa-1(22),5(10),6,8,19(23),20-hexaen-4-one;tert-butyl-dimethyl-(1H-pyrazol-5-yl)silane;(14S)-8-[3-[tert-butyl(dimethyl)silyl]pyrazol-1-yl]-12,12-dimethyl-2,2-dioxo-2λ6-thia-3,9,11,18,23-pentazatetracyclo[17.3.1.111,14.05,10]tetracosa-1(22),5(10),6,8,19(23),20-hexaen-4-one?
The IUPAC name of (14S)-8-bromo-12,12-dimethyl-2,2-dioxo-2λ6-thia-3,9,11,18,23-pentazatetracyclo[17.3.1.111,14.05,10]tetracosa-1(22),5(10),6,8,19(23),20-hexaen-4-one;tert-butyl-dimethyl-(1H-pyrazol-5-yl)silane;(14S)-8-[3-[tert-butyl(dimethyl)silyl]pyrazol-1-yl]-12,12-dimethyl-2,2-dioxo-2λ6-thia-3,9,11,18,23-pentazatetracyclo[17.3.1.111,14.05,10]tetracosa-1(22),5(10),6,8,19(23),20-hexaen-4-one (CID 161297737) is (14S)-8-bromo-12,12-dimethyl-2,2-dioxo-2λ6-thia-3,9,11,18,23-pentazatetracyclo[17.3.1.111,14.05,10]tetracosa-1(22),5(10),6,8,19(23),20-hexaen-4-one;tert-butyl-dimethyl-(1H-pyrazol-5-yl)silane;(14S)-8-[3-[tert-butyl(dimethyl)silyl]pyrazol-1-yl]-12,12-dimethyl-2,2-dioxo-2λ6-thia-3,9,11,18,23-pentazatetracyclo[17.3.1.111,14.05,10]tetracosa-1(22),5(10),6,8,19(23),20-hexaen-4-one.
What is the SMILES notation for (14S)-8-bromo-12,12-dimethyl-2,2-dioxo-2λ6-thia-3,9,11,18,23-pentazatetracyclo[17.3.1.111,14.05,10]tetracosa-1(22),5(10),6,8,19(23),20-hexaen-4-one;tert-butyl-dimethyl-(1H-pyrazol-5-yl)silane;(14S)-8-[3-[tert-butyl(dimethyl)silyl]pyrazol-1-yl]-12,12-dimethyl-2,2-dioxo-2λ6-thia-3,9,11,18,23-pentazatetracyclo[17.3.1.111,14.05,10]tetracosa-1(22),5(10),6,8,19(23),20-hexaen-4-one?
The canonical SMILES for (14S)-8-bromo-12,12-dimethyl-2,2-dioxo-2λ6-thia-3,9,11,18,23-pentazatetracyclo[17.3.1.111,14.05,10]tetracosa-1(22),5(10),6,8,19(23),20-hexaen-4-one;tert-butyl-dimethyl-(1H-pyrazol-5-yl)silane;(14S)-8-[3-[tert-butyl(dimethyl)silyl]pyrazol-1-yl]-12,12-dimethyl-2,2-dioxo-2λ6-thia-3,9,11,18,23-pentazatetracyclo[17.3.1.111,14.05,10]tetracosa-1(22),5(10),6,8,19(23),20-hexaen-4-one is CC(C)(C)[Si](C)(C)c1ccn[nH]1.CC1(C)C[C@@H]2CCCNc3cccc(n3)S(=O)(=O)NC(=O)c3ccc(-n4ccc([Si](C)(C)C(C)(C)C)n4)nc3N1C2.CC1(C)C[C@@H]2CCCNc3cccc(n3)S(=O)(=O)NC(=O)c3ccc(Br)nc3N1C2.
What is the InChIKey of (14S)-8-bromo-12,12-dimethyl-2,2-dioxo-2λ6-thia-3,9,11,18,23-pentazatetracyclo[17.3.1.111,14.05,10]tetracosa-1(22),5(10),6,8,19(23),20-hexaen-4-one;tert-butyl-dimethyl-(1H-pyrazol-5-yl)silane;(14S)-8-[3-[tert-butyl(dimethyl)silyl]pyrazol-1-yl]-12,12-dimethyl-2,2-dioxo-2λ6-thia-3,9,11,18,23-pentazatetracyclo[17.3.1.111,14.05,10]tetracosa-1(22),5(10),6,8,19(23),20-hexaen-4-one?
The InChIKey is VHEUEBNUPHHIKS-STSLMOMBSA-N. The full InChI is InChI=1S/C29H41N7O3SSi.C20H24BrN5O3S.C9H18N2Si/c1-28(2,3)41(6,7)25-15-17-36(33-25)23-14-13-21-26(32-23)35-19-20(18-29(35,4)5)10-9-16-30-22-11-8-12-24(31-22)40(38,39)34-27(21)37;1-20(2)11-13-5-4-10-22-16-6-3-7-17(24-16)30(28,29)25-19(27)14-8-9-15(21)23-18(14)26(20)12-13;1-9(2,3)12(4,5)8-6-7-10-11-8/h8,11-15,17,20H,9-10,16,18-19H2,1-7H3,(H,30,31)(H,34,37);3,6-9,13H,4-5,10-12H2,1-2H3,(H,22,24)(H,25,27);6-7H,1-5H3,(H,10,11)/t20-;13-;/m00./s1.
What are the key properties of (14S)-8-bromo-12,12-dimethyl-2,2-dioxo-2λ6-thia-3,9,11,18,23-pentazatetracyclo[17.3.1.111,14.05,10]tetracosa-1(22),5(10),6,8,19(23),20-hexaen-4-one;tert-butyl-dimethyl-(1H-pyrazol-5-yl)silane;(14S)-8-[3-[tert-butyl(dimethyl)silyl]pyrazol-1-yl]-12,12-dimethyl-2,2-dioxo-2λ6-thia-3,9,11,18,23-pentazatetracyclo[17.3.1.111,14.05,10]tetracosa-1(22),5(10),6,8,19(23),20-hexaen-4-one?
(14S)-8-bromo-12,12-dimethyl-2,2-dioxo-2λ6-thia-3,9,11,18,23-pentazatetracyclo[17.3.1.111,14.05,10]tetracosa-1(22),5(10),6,8,19(23),20-hexaen-4-one;tert-butyl-dimethyl-(1H-pyrazol-5-yl)silane;(14S)-8-[3-[tert-butyl(dimethyl)silyl]pyrazol-1-yl]-12,12-dimethyl-2,2-dioxo-2λ6-thia-3,9,11,18,23-pentazatetracyclo[17.3.1.111,14.05,10]tetracosa-1(22),5(10),6,8,19(23),20-hexaen-4-one has a molecular weight of 1272.60 g/mol, XLogP of 9.60, 3 rotatable bonds, 5 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for (14S)-8-bromo-12,12-dimethyl-2,2-dioxo-2λ6-thia-3,9,11,18,23-pentazatetracyclo[17.3.1.111,14.05,10]tetracosa-1(22),5(10),6,8,19(23),20-hexaen-4-one;tert-butyl-dimethyl-(1H-pyrazol-5-yl)silane;(14S)-8-[3-[tert-butyl(dimethyl)silyl]pyrazol-1-yl]-12,12-dimethyl-2,2-dioxo-2λ6-thia-3,9,11,18,23-pentazatetracyclo[17.3.1.111,14.05,10]tetracosa-1(22),5(10),6,8,19(23),20-hexaen-4-one is sourced from PubChem (CID 161297737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).