(4-nitrophenyl)-[4-(4-nitrophenyl)sulfonyl-1-oxa-4,8-diazaspiro[4.5]decan-8-yl]methanone;tritriaconta-1,3,5,7,9,11,13,15,17,19,21,23,25,27,29,31-hexadecayne

C53H24N4O8S — CID 157397092

IUPAC(4-nitrophenyl)-[4-(4-nitrophenyl)sulfonyl-1-oxa-4,8-diazaspiro[4.5]decan-8-yl]methanone;tritriaconta-1,3,5,7,9,11,13,15,17,19,21,23,25,27,29,31-hexadecayne
SMILESC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC.O=C(c1ccc([N+](=O)[O-])cc1)N1CCC2(CC1)OCCN2S(=O)(=O)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C33H4.C20H20N4O8S/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2;25-19(15-1-3-16(4-2-15)23(26)27)21-11-9-20(10-12-21)22(13-14-32-20)33(30,31)18-7-5-17(6-8-18)24(28)29/h1H,2H3;1-8H,9-14H2
InChIKeyBMRTUORIXREQAY-UHFFFAOYSA-N
MW876.86 g/mol
LogP2.85
Rot. Bonds5

About (4-nitrophenyl)-[4-(4-nitrophenyl)sulfonyl-1-oxa-4,8-diazaspiro[4.5]decan-8-yl]methanone;tritriaconta-1,3,5,7,9,11,13,15,17,19,21,23,25,27,29,31-hexadecayne

(4-nitrophenyl)-[4-(4-nitrophenyl)sulfonyl-1-oxa-4,8-diazaspiro[4.5]decan-8-yl]methanone;tritriaconta-1,3,5,7,9,11,13,15,17,19,21,23,25,27,29,31-hexadecayne (PubChem CID 157397092) has the molecular formula C53H24N4O8S and a molecular weight of 876.86 g/mol. Its IUPAC name is (4-nitrophenyl)-[4-(4-nitrophenyl)sulfonyl-1-oxa-4,8-diazaspiro[4.5]decan-8-yl]methanone;tritriaconta-1,3,5,7,9,11,13,15,17,19,21,23,25,27,29,31-hexadecayne.

Molecular Properties

Compound Name(4-nitrophenyl)-[4-(4-nitrophenyl)sulfonyl-1-oxa-4,8-diazaspiro[4.5]decan-8-yl]methanone;tritriaconta-1,3,5,7,9,11,13,15,17,19,21,23,25,27,29,31-hexadecayne
PubChem CID157397092
Molecular FormulaC53H24N4O8S
Molecular Weight876.86 g/mol
Exact Mass876.13
IUPAC Name(4-nitrophenyl)-[4-(4-nitrophenyl)sulfonyl-1-oxa-4,8-diazaspiro[4.5]decan-8-yl]methanone;tritriaconta-1,3,5,7,9,11,13,15,17,19,21,23,25,27,29,31-hexadecayne
SMILESC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC.O=C(c1ccc([N+](=O)[O-])cc1)N1CCC2(CC1)OCCN2S(=O)(=O)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C33H4.C20H20N4O8S/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2;25-19(15-1-3-16(4-2-15)23(26)27)21-11-9-20(10-12-21)22(13-14-32-20)33(30,31)18-7-5-17(6-8-18)24(28)29/h1H,2H3;1-8H,9-14H2
InChIKeyBMRTUORIXREQAY-UHFFFAOYSA-N
XLogP2.85
TPSA153.20 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms66
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500876.86
LogP ≤ 52.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze (4-nitrophenyl)-[4-(4-nitrophenyl)sulfonyl-1-oxa-4,8-diazaspiro[4.5]decan-8-yl]methanone;tritriaconta-1,3,5,7,9,11,13,15,17,19,21,23,25,27,29,31-hexadecayne with MolForge

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Frequently Asked Questions

What is the IUPAC name of (4-nitrophenyl)-[4-(4-nitrophenyl)sulfonyl-1-oxa-4,8-diazaspiro[4.5]decan-8-yl]methanone;tritriaconta-1,3,5,7,9,11,13,15,17,19,21,23,25,27,29,31-hexadecayne?
The IUPAC name of (4-nitrophenyl)-[4-(4-nitrophenyl)sulfonyl-1-oxa-4,8-diazaspiro[4.5]decan-8-yl]methanone;tritriaconta-1,3,5,7,9,11,13,15,17,19,21,23,25,27,29,31-hexadecayne (CID 157397092) is (4-nitrophenyl)-[4-(4-nitrophenyl)sulfonyl-1-oxa-4,8-diazaspiro[4.5]decan-8-yl]methanone;tritriaconta-1,3,5,7,9,11,13,15,17,19,21,23,25,27,29,31-hexadecayne.
What is the SMILES notation for (4-nitrophenyl)-[4-(4-nitrophenyl)sulfonyl-1-oxa-4,8-diazaspiro[4.5]decan-8-yl]methanone;tritriaconta-1,3,5,7,9,11,13,15,17,19,21,23,25,27,29,31-hexadecayne?
The canonical SMILES for (4-nitrophenyl)-[4-(4-nitrophenyl)sulfonyl-1-oxa-4,8-diazaspiro[4.5]decan-8-yl]methanone;tritriaconta-1,3,5,7,9,11,13,15,17,19,21,23,25,27,29,31-hexadecayne is C#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC.O=C(c1ccc([N+](=O)[O-])cc1)N1CCC2(CC1)OCCN2S(=O)(=O)c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of (4-nitrophenyl)-[4-(4-nitrophenyl)sulfonyl-1-oxa-4,8-diazaspiro[4.5]decan-8-yl]methanone;tritriaconta-1,3,5,7,9,11,13,15,17,19,21,23,25,27,29,31-hexadecayne?
The InChIKey is BMRTUORIXREQAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H4.C20H20N4O8S/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2;25-19(15-1-3-16(4-2-15)23(26)27)21-11-9-20(10-12-21)22(13-14-32-20)33(30,31)18-7-5-17(6-8-18)24(28)29/h1H,2H3;1-8H,9-14H2.
What are the key properties of (4-nitrophenyl)-[4-(4-nitrophenyl)sulfonyl-1-oxa-4,8-diazaspiro[4.5]decan-8-yl]methanone;tritriaconta-1,3,5,7,9,11,13,15,17,19,21,23,25,27,29,31-hexadecayne?
(4-nitrophenyl)-[4-(4-nitrophenyl)sulfonyl-1-oxa-4,8-diazaspiro[4.5]decan-8-yl]methanone;tritriaconta-1,3,5,7,9,11,13,15,17,19,21,23,25,27,29,31-hexadecayne has a molecular weight of 876.86 g/mol, XLogP of 2.85, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (4-nitrophenyl)-[4-(4-nitrophenyl)sulfonyl-1-oxa-4,8-diazaspiro[4.5]decan-8-yl]methanone;tritriaconta-1,3,5,7,9,11,13,15,17,19,21,23,25,27,29,31-hexadecayne is sourced from PubChem (CID 157397092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).