bis[[[[(sulfanylidene-λ4-sulfanylidene)-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfane;2-tert-butyl-4,5-dimethylpyrazol-3-amine;4-[4-[(2-tert-butyl-4,5-dimethylpyrazol-3-yl)methyl]-6-methoxy-2-methyl-9H-pyrimido[4,5-b]indol-7-yl]-3,5-dimethyl-1,2-oxazole;4-(4-chloro-6-methoxy-2-methyl-9H-pyrimido[4,5-b]indol-7-yl)-3,5-dimethyl-1,2-oxazole;methane

C54H68ClN13O4S13 — CID 160727564

About bis[[[[(sulfanylidene-λ4-sulfanylidene)-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfane;2-tert-butyl-4,5-dimethylpyrazol-3-amine;4-[4-[(2-tert-butyl-4,5-dimethylpyrazol-3-yl)methyl]-6-methoxy-2-methyl-9H-pyrimido[4,5-b]indol-7-yl]-3,5-dimethyl-1,2-oxazole;4-(4-chloro-6-methoxy-2-methyl-9H-pyrimido[4,5-b]indol-7-yl)-3,5-dimethyl-1,2-oxazole;methane

bis[[[[(sulfanylidene-λ4-sulfanylidene)-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfane;2-tert-butyl-4,5-dimethylpyrazol-3-amine;4-[4-[(2-tert-butyl-4,5-dimethylpyrazol-3-yl)methyl]-6-methoxy-2-methyl-9H-pyrimido[4,5-b]indol-7-yl]-3,5-dimethyl-1,2-oxazole;4-(4-chloro-6-methoxy-2-methyl-9H-pyrimido[4,5-b]indol-7-yl)-3,5-dimethyl-1,2-oxazole;methane (PubChem CID 160727564) has the molecular formula C54H68ClN13O4S13 and a molecular weight of 1415.55 g/mol. Its IUPAC name is bis[[[[(sulfanylidene-λ4-sulfanylidene)-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfane;2-tert-butyl-4,5-dimethylpyrazol-3-amine;4-[4-[(2-tert-butyl-4,5-dimethylpyrazol-3-yl)methyl]-6-methoxy-2-methyl-9H-pyrimido[4,5-b]indol-7-yl]-3,5-dimethyl-1,2-oxazole;4-(4-chloro-6-methoxy-2-methyl-9H-pyrimido[4,5-b]indol-7-yl)-3,5-dimethyl-1,2-oxazole;methane.

Molecular Properties

• Compound Name: bis[[[[(sulfanylidene-λ4-sulfanylidene)-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfane;2-tert-butyl-4,5-dimethylpyrazol-3-amine;4-[4-[(2-tert-butyl-4,5-dimethylpyrazol-3-yl)methyl]-6-methoxy-2-methyl-9H-pyrimido[4,5-b]indol-7-yl]-3,5-dimethyl-1,2-oxazole;4-(4-chloro-6-methoxy-2-methyl-9H-pyrimido[4,5-b]indol-7-yl)-3,5-dimethyl-1,2-oxazole;methane
• PubChem CID: 160727564
• Molecular Formula: C54H68ClN13O4S13
• Molecular Weight: 1415.55 g/mol
• Exact Mass: 1413.16
• IUPAC Name: bis[[[[(sulfanylidene-λ4-sulfanylidene)-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfane;2-tert-butyl-4,5-dimethylpyrazol-3-amine;4-[4-[(2-tert-butyl-4,5-dimethylpyrazol-3-yl)methyl]-6-methoxy-2-methyl-9H-pyrimido[4,5-b]indol-7-yl]-3,5-dimethyl-1,2-oxazole;4-(4-chloro-6-methoxy-2-methyl-9H-pyrimido[4,5-b]indol-7-yl)-3,5-dimethyl-1,2-oxazole;methane
• SMILES: C.COc1cc2c(cc1-c1c(C)noc1C)[nH]c1nc(C)nc(Cc3c(C)c(C)nn3C(C)(C)C)c12.COc1cc2c(cc1-c1c(C)noc1C)[nH]c1nc(C)nc(Cl)c12.Cc1nn(C(C)(C)C)c(N)c1C.S=S=S=S=S=S=S=S=S=S=S=S=S
• InChI: InChI=1S/C27H32N6O2.C17H15ClN4O2.C9H17N3.CH4.S13/c1-13-14(2)31-33(27(6,7)8)22(13)12-21-25-18-11-23(34-9)19(24-15(3)32-35-16(24)4)10-20(18)30-26(25)29-17(5)28-21;1-7-14(8(2)24-22-7)11-5-12-10(6-13(11)23-4)15-16(18)19-9(3)20-17(15)21-12;1-6-7(2)11-12(8(6)10)9(3,4)5;;1-3-5-7-9-11-13-12-10-8-6-4-2/h10-11H,12H2,1-9H3,(H,28,29,30);5-6H,1-4H3,(H,19,20,21);10H2,1-5H3;1H4
• InChIKey: RTXIKXAQWNVENX-UHFFFAOYSA-N
• XLogP: 12.65
• TPSA: 215.32 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 17
• Rotatable Bonds: 6
• Heavy Atoms: 85
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1415.55
LogP ≤ 5	12.65
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	17

Frequently Asked Questions

What is the IUPAC name of bis[[[[(sulfanylidene-λ4-sulfanylidene)-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfane;2-tert-butyl-4,5-dimethylpyrazol-3-amine;4-[4-[(2-tert-butyl-4,5-dimethylpyrazol-3-yl)methyl]-6-methoxy-2-methyl-9H-pyrimido[4,5-b]indol-7-yl]-3,5-dimethyl-1,2-oxazole;4-(4-chloro-6-methoxy-2-methyl-9H-pyrimido[4,5-b]indol-7-yl)-3,5-dimethyl-1,2-oxazole;methane?

The IUPAC name of bis[[[[(sulfanylidene-λ4-sulfanylidene)-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfane;2-tert-butyl-4,5-dimethylpyrazol-3-amine;4-[4-[(2-tert-butyl-4,5-dimethylpyrazol-3-yl)methyl]-6-methoxy-2-methyl-9H-pyrimido[4,5-b]indol-7-yl]-3,5-dimethyl-1,2-oxazole;4-(4-chloro-6-methoxy-2-methyl-9H-pyrimido[4,5-b]indol-7-yl)-3,5-dimethyl-1,2-oxazole;methane (CID 160727564) is bis[[[[(sulfanylidene-λ4-sulfanylidene)-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfane;2-tert-butyl-4,5-dimethylpyrazol-3-amine;4-[4-[(2-tert-butyl-4,5-dimethylpyrazol-3-yl)methyl]-6-methoxy-2-methyl-9H-pyrimido[4,5-b]indol-7-yl]-3,5-dimethyl-1,2-oxazole;4-(4-chloro-6-methoxy-2-methyl-9H-pyrimido[4,5-b]indol-7-yl)-3,5-dimethyl-1,2-oxazole;methane.

What is the SMILES notation for bis[[[[(sulfanylidene-λ4-sulfanylidene)-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfane;2-tert-butyl-4,5-dimethylpyrazol-3-amine;4-[4-[(2-tert-butyl-4,5-dimethylpyrazol-3-yl)methyl]-6-methoxy-2-methyl-9H-pyrimido[4,5-b]indol-7-yl]-3,5-dimethyl-1,2-oxazole;4-(4-chloro-6-methoxy-2-methyl-9H-pyrimido[4,5-b]indol-7-yl)-3,5-dimethyl-1,2-oxazole;methane?

The canonical SMILES for bis[[[[(sulfanylidene-λ4-sulfanylidene)-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfane;2-tert-butyl-4,5-dimethylpyrazol-3-amine;4-[4-[(2-tert-butyl-4,5-dimethylpyrazol-3-yl)methyl]-6-methoxy-2-methyl-9H-pyrimido[4,5-b]indol-7-yl]-3,5-dimethyl-1,2-oxazole;4-(4-chloro-6-methoxy-2-methyl-9H-pyrimido[4,5-b]indol-7-yl)-3,5-dimethyl-1,2-oxazole;methane is C.COc1cc2c(cc1-c1c(C)noc1C)[nH]c1nc(C)nc(Cc3c(C)c(C)nn3C(C)(C)C)c12.COc1cc2c(cc1-c1c(C)noc1C)[nH]c1nc(C)nc(Cl)c12.Cc1nn(C(C)(C)C)c(N)c1C.S=S=S=S=S=S=S=S=S=S=S=S=S.

What is the InChIKey of bis[[[[(sulfanylidene-λ4-sulfanylidene)-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfane;2-tert-butyl-4,5-dimethylpyrazol-3-amine;4-[4-[(2-tert-butyl-4,5-dimethylpyrazol-3-yl)methyl]-6-methoxy-2-methyl-9H-pyrimido[4,5-b]indol-7-yl]-3,5-dimethyl-1,2-oxazole;4-(4-chloro-6-methoxy-2-methyl-9H-pyrimido[4,5-b]indol-7-yl)-3,5-dimethyl-1,2-oxazole;methane?

The InChIKey is RTXIKXAQWNVENX-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H32N6O2.C17H15ClN4O2.C9H17N3.CH4.S13/c1-13-14(2)31-33(27(6,7)8)22(13)12-21-25-18-11-23(34-9)19(24-15(3)32-35-16(24)4)10-20(18)30-26(25)29-17(5)28-21;1-7-14(8(2)24-22-7)11-5-12-10(6-13(11)23-4)15-16(18)19-9(3)20-17(15)21-12;1-6-7(2)11-12(8(6)10)9(3,4)5;;1-3-5-7-9-11-13-12-10-8-6-4-2/h10-11H,12H2,1-9H3,(H,28,29,30);5-6H,1-4H3,(H,19,20,21);10H2,1-5H3;1H4;.

What are the key properties of bis[[[[(sulfanylidene-λ4-sulfanylidene)-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfane;2-tert-butyl-4,5-dimethylpyrazol-3-amine;4-[4-[(2-tert-butyl-4,5-dimethylpyrazol-3-yl)methyl]-6-methoxy-2-methyl-9H-pyrimido[4,5-b]indol-7-yl]-3,5-dimethyl-1,2-oxazole;4-(4-chloro-6-methoxy-2-methyl-9H-pyrimido[4,5-b]indol-7-yl)-3,5-dimethyl-1,2-oxazole;methane?

bis[[[[(sulfanylidene-λ4-sulfanylidene)-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfane;2-tert-butyl-4,5-dimethylpyrazol-3-amine;4-[4-[(2-tert-butyl-4,5-dimethylpyrazol-3-yl)methyl]-6-methoxy-2-methyl-9H-pyrimido[4,5-b]indol-7-yl]-3,5-dimethyl-1,2-oxazole;4-(4-chloro-6-methoxy-2-methyl-9H-pyrimido[4,5-b]indol-7-yl)-3,5-dimethyl-1,2-oxazole;methane has a molecular weight of 1415.55 g/mol, XLogP of 12.65, 6 rotatable bonds, 3 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for bis[[[[(sulfanylidene-λ4-sulfanylidene)-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfane;2-tert-butyl-4,5-dimethylpyrazol-3-amine;4-[4-[(2-tert-butyl-4,5-dimethylpyrazol-3-yl)methyl]-6-methoxy-2-methyl-9H-pyrimido[4,5-b]indol-7-yl]-3,5-dimethyl-1,2-oxazole;4-(4-chloro-6-methoxy-2-methyl-9H-pyrimido[4,5-b]indol-7-yl)-3,5-dimethyl-1,2-oxazole;methane is sourced from PubChem (CID 160727564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).