10-(5-nitrothiophen-2-yl)-22,25,30,33-tetraoxa-1,19,36,37,38-pentazapentacyclo[17.8.8.13,7.18,12.113,17]octatriaconta-3(38),4,6,8,10,12(37),13,15,17(36)-nonaene

C33H38N6O6S — CID 59855016

IUPAC10-(5-nitrothiophen-2-yl)-22,25,30,33-tetraoxa-1,19,36,37,38-pentazapentacyclo[17.8.8.13,7.18,12.113,17]octatriaconta-3(38),4,6,8,10,12(37),13,15,17(36)-nonaene
SMILESO=[N+]([O-])c1ccc(-c2cc3nc(c2)-c2cccc(n2)CN2CCOCCOCCN(CCOCCOCC2)Cc2cccc-3n2)s1
InChIInChI=1S/C33H38N6O6S/c40-39(41)33-8-7-32(46-33)25-21-30-28-5-1-3-26(34-28)23-37-9-13-42-17-19-44-15-11-38(12-16-45-20-18-43-14-10-37)24-27-4-2-6-29(35-27)31(22-25)36-30/h1-8,21-22H,9-20,23-24H2
InChIKeyIQIJQAXGVSVJRS-UHFFFAOYSA-N
MW646.77 g/mol
LogP4.54
Rot. Bonds2

About 10-(5-nitrothiophen-2-yl)-22,25,30,33-tetraoxa-1,19,36,37,38-pentazapentacyclo[17.8.8.13,7.18,12.113,17]octatriaconta-3(38),4,6,8,10,12(37),13,15,17(36)-nonaene

10-(5-nitrothiophen-2-yl)-22,25,30,33-tetraoxa-1,19,36,37,38-pentazapentacyclo[17.8.8.13,7.18,12.113,17]octatriaconta-3(38),4,6,8,10,12(37),13,15,17(36)-nonaene (PubChem CID 59855016) has the molecular formula C33H38N6O6S and a molecular weight of 646.77 g/mol. Its IUPAC name is 10-(5-nitrothiophen-2-yl)-22,25,30,33-tetraoxa-1,19,36,37,38-pentazapentacyclo[17.8.8.13,7.18,12.113,17]octatriaconta-3(38),4,6,8,10,12(37),13,15,17(36)-nonaene.

Molecular Properties

Compound Name10-(5-nitrothiophen-2-yl)-22,25,30,33-tetraoxa-1,19,36,37,38-pentazapentacyclo[17.8.8.13,7.18,12.113,17]octatriaconta-3(38),4,6,8,10,12(37),13,15,17(36)-nonaene
PubChem CID59855016
Molecular FormulaC33H38N6O6S
Molecular Weight646.77 g/mol
Exact Mass646.26
IUPAC Name10-(5-nitrothiophen-2-yl)-22,25,30,33-tetraoxa-1,19,36,37,38-pentazapentacyclo[17.8.8.13,7.18,12.113,17]octatriaconta-3(38),4,6,8,10,12(37),13,15,17(36)-nonaene
SMILESO=[N+]([O-])c1ccc(-c2cc3nc(c2)-c2cccc(n2)CN2CCOCCOCCN(CCOCCOCC2)Cc2cccc-3n2)s1
InChIInChI=1S/C33H38N6O6S/c40-39(41)33-8-7-32(46-33)25-21-30-28-5-1-3-26(34-28)23-37-9-13-42-17-19-44-15-11-38(12-16-45-20-18-43-14-10-37)24-27-4-2-6-29(35-27)31(22-25)36-30/h1-8,21-22H,9-20,23-24H2
InChIKeyIQIJQAXGVSVJRS-UHFFFAOYSA-N
XLogP4.54
TPSA125.21 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds2
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500646.77
LogP ≤ 54.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

Analyze 10-(5-nitrothiophen-2-yl)-22,25,30,33-tetraoxa-1,19,36,37,38-pentazapentacyclo[17.8.8.13,7.18,12.113,17]octatriaconta-3(38),4,6,8,10,12(37),13,15,17(36)-nonaene with MolForge

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of 10-(5-nitrothiophen-2-yl)-22,25,30,33-tetraoxa-1,19,36,37,38-pentazapentacyclo[17.8.8.13,7.18,12.113,17]octatriaconta-3(38),4,6,8,10,12(37),13,15,17(36)-nonaene?
The IUPAC name of 10-(5-nitrothiophen-2-yl)-22,25,30,33-tetraoxa-1,19,36,37,38-pentazapentacyclo[17.8.8.13,7.18,12.113,17]octatriaconta-3(38),4,6,8,10,12(37),13,15,17(36)-nonaene (CID 59855016) is 10-(5-nitrothiophen-2-yl)-22,25,30,33-tetraoxa-1,19,36,37,38-pentazapentacyclo[17.8.8.13,7.18,12.113,17]octatriaconta-3(38),4,6,8,10,12(37),13,15,17(36)-nonaene.
What is the SMILES notation for 10-(5-nitrothiophen-2-yl)-22,25,30,33-tetraoxa-1,19,36,37,38-pentazapentacyclo[17.8.8.13,7.18,12.113,17]octatriaconta-3(38),4,6,8,10,12(37),13,15,17(36)-nonaene?
The canonical SMILES for 10-(5-nitrothiophen-2-yl)-22,25,30,33-tetraoxa-1,19,36,37,38-pentazapentacyclo[17.8.8.13,7.18,12.113,17]octatriaconta-3(38),4,6,8,10,12(37),13,15,17(36)-nonaene is O=[N+]([O-])c1ccc(-c2cc3nc(c2)-c2cccc(n2)CN2CCOCCOCCN(CCOCCOCC2)Cc2cccc-3n2)s1.
What is the InChIKey of 10-(5-nitrothiophen-2-yl)-22,25,30,33-tetraoxa-1,19,36,37,38-pentazapentacyclo[17.8.8.13,7.18,12.113,17]octatriaconta-3(38),4,6,8,10,12(37),13,15,17(36)-nonaene?
The InChIKey is IQIJQAXGVSVJRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H38N6O6S/c40-39(41)33-8-7-32(46-33)25-21-30-28-5-1-3-26(34-28)23-37-9-13-42-17-19-44-15-11-38(12-16-45-20-18-43-14-10-37)24-27-4-2-6-29(35-27)31(22-25)36-30/h1-8,21-22H,9-20,23-24H2.
What are the key properties of 10-(5-nitrothiophen-2-yl)-22,25,30,33-tetraoxa-1,19,36,37,38-pentazapentacyclo[17.8.8.13,7.18,12.113,17]octatriaconta-3(38),4,6,8,10,12(37),13,15,17(36)-nonaene?
10-(5-nitrothiophen-2-yl)-22,25,30,33-tetraoxa-1,19,36,37,38-pentazapentacyclo[17.8.8.13,7.18,12.113,17]octatriaconta-3(38),4,6,8,10,12(37),13,15,17(36)-nonaene has a molecular weight of 646.77 g/mol, XLogP of 4.54, 2 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 10-(5-nitrothiophen-2-yl)-22,25,30,33-tetraoxa-1,19,36,37,38-pentazapentacyclo[17.8.8.13,7.18,12.113,17]octatriaconta-3(38),4,6,8,10,12(37),13,15,17(36)-nonaene is sourced from PubChem (CID 59855016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).