dotriaconta-2,4,6,8,10,12,14,16,18,20,22,24,26,28,30-pentadecayne;(4-nitrophenyl)-[4-(4-nitrophenyl)sulfonyl-1-oxa-4,8-diazaspiro[4.5]decan-8-yl]methanone;(4-nitrophenyl)-(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

C99H45N7O12S-2 — CID 161108277

IUPACdotriaconta-2,4,6,8,10,12,14,16,18,20,22,24,26,28,30-pentadecayne;(4-nitrophenyl)-[4-(4-nitrophenyl)sulfonyl-1-oxa-4,8-diazaspiro[4.5]decan-8-yl]methanone;(4-nitrophenyl)-(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)NCCO2.O=C(c1ccc([N+](=O)[O-])cc1)N1CCC2(CC1)OCCN2S(=O)(=O)c1ccc([N+](=O)[O-])cc1.[CH2-]C#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#C[CH2-]
InChIInChI=1S/C33H4.C32H4.C20H20N4O8S.C14H17N3O4/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;1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2;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;18-13(11-1-3-12(4-2-11)17(19)20)16-8-5-14(6-9-16)15-7-10-21-14/h1H,2H3;1-2H2;1-8H,9-14H2;1-4,15H,5-10H2/q;-2;;
InChIKeyUJIVNIKZGOHVNN-UHFFFAOYSA-N
MW1556.55 g/mol
LogP4.70
Rot. Bonds7

About dotriaconta-2,4,6,8,10,12,14,16,18,20,22,24,26,28,30-pentadecayne;(4-nitrophenyl)-[4-(4-nitrophenyl)sulfonyl-1-oxa-4,8-diazaspiro[4.5]decan-8-yl]methanone;(4-nitrophenyl)-(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

dotriaconta-2,4,6,8,10,12,14,16,18,20,22,24,26,28,30-pentadecayne;(4-nitrophenyl)-[4-(4-nitrophenyl)sulfonyl-1-oxa-4,8-diazaspiro[4.5]decan-8-yl]methanone;(4-nitrophenyl)-(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 161108277) has the molecular formula C99H45N7O12S-2 and a molecular weight of 1556.55 g/mol. Its IUPAC name is dotriaconta-2,4,6,8,10,12,14,16,18,20,22,24,26,28,30-pentadecayne;(4-nitrophenyl)-[4-(4-nitrophenyl)sulfonyl-1-oxa-4,8-diazaspiro[4.5]decan-8-yl]methanone;(4-nitrophenyl)-(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 Namedotriaconta-2,4,6,8,10,12,14,16,18,20,22,24,26,28,30-pentadecayne;(4-nitrophenyl)-[4-(4-nitrophenyl)sulfonyl-1-oxa-4,8-diazaspiro[4.5]decan-8-yl]methanone;(4-nitrophenyl)-(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 CID161108277
Molecular FormulaC99H45N7O12S-2
Molecular Weight1556.55 g/mol
Exact Mass1555.29
IUPAC Namedotriaconta-2,4,6,8,10,12,14,16,18,20,22,24,26,28,30-pentadecayne;(4-nitrophenyl)-[4-(4-nitrophenyl)sulfonyl-1-oxa-4,8-diazaspiro[4.5]decan-8-yl]methanone;(4-nitrophenyl)-(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)NCCO2.O=C(c1ccc([N+](=O)[O-])cc1)N1CCC2(CC1)OCCN2S(=O)(=O)c1ccc([N+](=O)[O-])cc1.[CH2-]C#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#C[CH2-]
InChIInChI=1S/C33H4.C32H4.C20H20N4O8S.C14H17N3O4/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;1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2;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;18-13(11-1-3-12(4-2-11)17(19)20)16-8-5-14(6-9-16)15-7-10-21-14/h1H,2H3;1-2H2;1-8H,9-14H2;1-4,15H,5-10H2/q;-2;;
InChIKeyUJIVNIKZGOHVNN-UHFFFAOYSA-N
XLogP4.70
TPSA237.91 Ų
H-Bond Donors1
H-Bond Acceptors13
Rotatable Bonds7
Heavy Atoms119
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001556.55
LogP ≤ 54.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

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

Analyze dotriaconta-2,4,6,8,10,12,14,16,18,20,22,24,26,28,30-pentadecayne;(4-nitrophenyl)-[4-(4-nitrophenyl)sulfonyl-1-oxa-4,8-diazaspiro[4.5]decan-8-yl]methanone;(4-nitrophenyl)-(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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Related Compounds

docosa-1,3,5,7,9,11,13,15,17,19,21-undecayne;(4-nitrophenyl)-[4-(4-nitrophenyl)sulfonyl-1-oxa-4,8-diazaspiro[4.5]decan-8-yl]methanone
CID 158502857
4-[4-(4-carboxyphenyl)sulfonyl-1-oxa-4,8-diazaspiro[4.5]decane-8-carbonyl]benzoic acid;henicosa-1,3,5,7,9,11,13,15,17,19-decayne
CID 158030734
8-(cyclopropylmethyl)-1-oxa-4,8-diazaspiro[4.5]decane;1-[4-[[8-(cyclopropylmethyl)-1-oxa-4,8-diazaspiro[4.5]decan-4-yl]sulfonyl]phenyl]ethanone
CID 161471298
[4-(4-nitrobenzoyl)-1-oxa-4,8-diazaspiro[4.5]decan-8-yl]-(4-nitrophenyl)methanone
CID 46199252
[4-(4-methoxyphenyl)sulfonyl-1-oxa-4,8-diazaspiro[4.5]decan-8-yl]-(3-nitrophenyl)methanone
CID 44827512
[4-(4-chlorophenyl)sulfonyl-1-oxa-4,8-diazaspiro[4.5]decan-8-yl]-(4-methylphenyl)methanone
CID 20962497
(4-chloro-3-nitrophenyl)-[4-(4-methylphenyl)sulfonyl-1-oxa-4,8-diazaspiro[4.5]decan-8-yl]methanone
CID 26843529
(4-tert-butylphenyl)-[4-(4-fluoro-3-methylphenyl)sulfonyl-1-oxa-4,8-diazaspiro[4.5]decan-8-yl]methanone
CID 18564887
4,8-bis[[4-(trifluoromethyl)phenyl]sulfonyl]-1-oxa-4,8-diazaspiro[4.5]decane;dodeca-2,4,6,8,10-pentayne
CID 160663355
(3,4-difluorophenyl)-[4-(4-methoxyphenyl)sulfonyl-1-oxa-4,8-diazaspiro[4.5]decan-8-yl]methanone
CID 22581621
[4-(4-chlorophenyl)sulfonyl-1-oxa-4,8-diazaspiro[4.5]decan-8-yl]-(3,4-dimethoxyphenyl)methanone
CID 20962491
[4-(benzenesulfonyl)-1-oxa-4,8-diazaspiro[4.5]decan-8-yl]-(2-methylphenyl)methanone
CID 7295643

Frequently Asked Questions

What is the IUPAC name of dotriaconta-2,4,6,8,10,12,14,16,18,20,22,24,26,28,30-pentadecayne;(4-nitrophenyl)-[4-(4-nitrophenyl)sulfonyl-1-oxa-4,8-diazaspiro[4.5]decan-8-yl]methanone;(4-nitrophenyl)-(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 dotriaconta-2,4,6,8,10,12,14,16,18,20,22,24,26,28,30-pentadecayne;(4-nitrophenyl)-[4-(4-nitrophenyl)sulfonyl-1-oxa-4,8-diazaspiro[4.5]decan-8-yl]methanone;(4-nitrophenyl)-(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 161108277) is dotriaconta-2,4,6,8,10,12,14,16,18,20,22,24,26,28,30-pentadecayne;(4-nitrophenyl)-[4-(4-nitrophenyl)sulfonyl-1-oxa-4,8-diazaspiro[4.5]decan-8-yl]methanone;(4-nitrophenyl)-(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 dotriaconta-2,4,6,8,10,12,14,16,18,20,22,24,26,28,30-pentadecayne;(4-nitrophenyl)-[4-(4-nitrophenyl)sulfonyl-1-oxa-4,8-diazaspiro[4.5]decan-8-yl]methanone;(4-nitrophenyl)-(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 dotriaconta-2,4,6,8,10,12,14,16,18,20,22,24,26,28,30-pentadecayne;(4-nitrophenyl)-[4-(4-nitrophenyl)sulfonyl-1-oxa-4,8-diazaspiro[4.5]decan-8-yl]methanone;(4-nitrophenyl)-(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)NCCO2.O=C(c1ccc([N+](=O)[O-])cc1)N1CCC2(CC1)OCCN2S(=O)(=O)c1ccc([N+](=O)[O-])cc1.[CH2-]C#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#C[CH2-].
What is the InChIKey of dotriaconta-2,4,6,8,10,12,14,16,18,20,22,24,26,28,30-pentadecayne;(4-nitrophenyl)-[4-(4-nitrophenyl)sulfonyl-1-oxa-4,8-diazaspiro[4.5]decan-8-yl]methanone;(4-nitrophenyl)-(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 UJIVNIKZGOHVNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H4.C32H4.C20H20N4O8S.C14H17N3O4/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;1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2;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;18-13(11-1-3-12(4-2-11)17(19)20)16-8-5-14(6-9-16)15-7-10-21-14/h1H,2H3;1-2H2;1-8H,9-14H2;1-4,15H,5-10H2/q;-2;;.
What are the key properties of dotriaconta-2,4,6,8,10,12,14,16,18,20,22,24,26,28,30-pentadecayne;(4-nitrophenyl)-[4-(4-nitrophenyl)sulfonyl-1-oxa-4,8-diazaspiro[4.5]decan-8-yl]methanone;(4-nitrophenyl)-(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?
dotriaconta-2,4,6,8,10,12,14,16,18,20,22,24,26,28,30-pentadecayne;(4-nitrophenyl)-[4-(4-nitrophenyl)sulfonyl-1-oxa-4,8-diazaspiro[4.5]decan-8-yl]methanone;(4-nitrophenyl)-(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 1556.55 g/mol, XLogP of 4.70, 7 rotatable bonds, 1 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for dotriaconta-2,4,6,8,10,12,14,16,18,20,22,24,26,28,30-pentadecayne;(4-nitrophenyl)-[4-(4-nitrophenyl)sulfonyl-1-oxa-4,8-diazaspiro[4.5]decan-8-yl]methanone;(4-nitrophenyl)-(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 161108277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).