3,6,9,12-tetrakis[(2-nitrophenyl)sulfonyl]-3,6,9,12-tetrazatricyclo[12.6.2.015,20]docosa-1(21),14(22),15,17,19-pentaene

C42H38N8O16S4 — CID 101172308

IUPAC3,6,9,12-tetrakis[(2-nitrophenyl)sulfonyl]-3,6,9,12-tetrazatricyclo[12.6.2.015,20]docosa-1(21),14(22),15,17,19-pentaene
SMILESO=[N+]([O-])c1ccccc1S(=O)(=O)N1CCN(S(=O)(=O)c2ccccc2[N+](=O)[O-])CCN(S(=O)(=O)c2ccccc2[N+](=O)[O-])Cc2ccc(c3ccccc23)CN(S(=O)(=O)c2ccccc2[N+](=O)[O-])CC1
InChIInChI=1S/C42H38N8O16S4/c51-47(52)35-13-3-7-17-39(35)67(59,60)43-23-24-44(68(61,62)40-18-8-4-14-36(40)48(53)54)26-28-46(70(65,66)42-20-10-6-16-38(42)50(57)58)30-32-22-21-31(33-11-1-2-12-34(32)33)29-45(27-25-43)69(63,64)41-19-9-5-15-37(41)49(55)56/h1-22H,23-30H2
InChIKeyGWAXOHIVFQJELC-UHFFFAOYSA-N
MW1039.07 g/mol
LogP5.25
Rot. Bonds12

About 3,6,9,12-tetrakis[(2-nitrophenyl)sulfonyl]-3,6,9,12-tetrazatricyclo[12.6.2.015,20]docosa-1(21),14(22),15,17,19-pentaene

3,6,9,12-tetrakis[(2-nitrophenyl)sulfonyl]-3,6,9,12-tetrazatricyclo[12.6.2.015,20]docosa-1(21),14(22),15,17,19-pentaene (PubChem CID 101172308) has the molecular formula C42H38N8O16S4 and a molecular weight of 1039.07 g/mol. Its IUPAC name is 3,6,9,12-tetrakis[(2-nitrophenyl)sulfonyl]-3,6,9,12-tetrazatricyclo[12.6.2.015,20]docosa-1(21),14(22),15,17,19-pentaene.

Molecular Properties

Compound Name3,6,9,12-tetrakis[(2-nitrophenyl)sulfonyl]-3,6,9,12-tetrazatricyclo[12.6.2.015,20]docosa-1(21),14(22),15,17,19-pentaene
PubChem CID101172308
Molecular FormulaC42H38N8O16S4
Molecular Weight1039.07 g/mol
Exact Mass1038.13
IUPAC Name3,6,9,12-tetrakis[(2-nitrophenyl)sulfonyl]-3,6,9,12-tetrazatricyclo[12.6.2.015,20]docosa-1(21),14(22),15,17,19-pentaene
SMILESO=[N+]([O-])c1ccccc1S(=O)(=O)N1CCN(S(=O)(=O)c2ccccc2[N+](=O)[O-])CCN(S(=O)(=O)c2ccccc2[N+](=O)[O-])Cc2ccc(c3ccccc23)CN(S(=O)(=O)c2ccccc2[N+](=O)[O-])CC1
InChIInChI=1S/C42H38N8O16S4/c51-47(52)35-13-3-7-17-39(35)67(59,60)43-23-24-44(68(61,62)40-18-8-4-14-36(40)48(53)54)26-28-46(70(65,66)42-20-10-6-16-38(42)50(57)58)30-32-22-21-31(33-11-1-2-12-34(32)33)29-45(27-25-43)69(63,64)41-19-9-5-15-37(41)49(55)56/h1-22H,23-30H2
InChIKeyGWAXOHIVFQJELC-UHFFFAOYSA-N
XLogP5.25
TPSA322.08 Ų
H-Bond Donors
H-Bond Acceptors16
Rotatable Bonds12
Heavy Atoms70
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001039.07
LogP ≤ 55.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

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

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Related Compounds

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CID 1342939
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CID 121014557
2-[4-(2-nitrophenyl)sulfonylpiperazin-1-yl]pyrimidine
CID 2063878
1-(2-bicyclo[2.2.1]heptanyl)-4-(2-nitrophenyl)sulfonylpiperazine
CID 2902607
1-[(1R,2R,4R)-2-bicyclo[2.2.1]heptanyl]-4-(2-nitrophenyl)sulfonylpiperazine
CID 6359787
4-methylsulfonyl-1-(2-nitrophenyl)sulfonylpiperidine
CID 90585229
1-(2-nitrophenyl)sulfonylpiperidine-4-carbaldehyde
CID 63845539
cyclopropyl-[4-(2-nitrophenyl)sulfonylpiperazin-1-yl]methanone
CID 26947408
2-(2-methyl-3-nitrophenyl)sulfonyl-3,4-dihydro-1H-isoquinoline
CID 35288166
1-(2-nitrophenyl)sulfonyl-4-pyridin-2-ylpiperazine
CID 701155
2-methyl-1-[4-(2-nitrophenyl)sulfonylpiperazin-1-yl]-2-phenylpropan-1-one
CID 43007480

Frequently Asked Questions

What is the IUPAC name of 3,6,9,12-tetrakis[(2-nitrophenyl)sulfonyl]-3,6,9,12-tetrazatricyclo[12.6.2.015,20]docosa-1(21),14(22),15,17,19-pentaene?
The IUPAC name of 3,6,9,12-tetrakis[(2-nitrophenyl)sulfonyl]-3,6,9,12-tetrazatricyclo[12.6.2.015,20]docosa-1(21),14(22),15,17,19-pentaene (CID 101172308) is 3,6,9,12-tetrakis[(2-nitrophenyl)sulfonyl]-3,6,9,12-tetrazatricyclo[12.6.2.015,20]docosa-1(21),14(22),15,17,19-pentaene.
What is the SMILES notation for 3,6,9,12-tetrakis[(2-nitrophenyl)sulfonyl]-3,6,9,12-tetrazatricyclo[12.6.2.015,20]docosa-1(21),14(22),15,17,19-pentaene?
The canonical SMILES for 3,6,9,12-tetrakis[(2-nitrophenyl)sulfonyl]-3,6,9,12-tetrazatricyclo[12.6.2.015,20]docosa-1(21),14(22),15,17,19-pentaene is O=[N+]([O-])c1ccccc1S(=O)(=O)N1CCN(S(=O)(=O)c2ccccc2[N+](=O)[O-])CCN(S(=O)(=O)c2ccccc2[N+](=O)[O-])Cc2ccc(c3ccccc23)CN(S(=O)(=O)c2ccccc2[N+](=O)[O-])CC1.
What is the InChIKey of 3,6,9,12-tetrakis[(2-nitrophenyl)sulfonyl]-3,6,9,12-tetrazatricyclo[12.6.2.015,20]docosa-1(21),14(22),15,17,19-pentaene?
The InChIKey is GWAXOHIVFQJELC-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H38N8O16S4/c51-47(52)35-13-3-7-17-39(35)67(59,60)43-23-24-44(68(61,62)40-18-8-4-14-36(40)48(53)54)26-28-46(70(65,66)42-20-10-6-16-38(42)50(57)58)30-32-22-21-31(33-11-1-2-12-34(32)33)29-45(27-25-43)69(63,64)41-19-9-5-15-37(41)49(55)56/h1-22H,23-30H2.
What are the key properties of 3,6,9,12-tetrakis[(2-nitrophenyl)sulfonyl]-3,6,9,12-tetrazatricyclo[12.6.2.015,20]docosa-1(21),14(22),15,17,19-pentaene?
3,6,9,12-tetrakis[(2-nitrophenyl)sulfonyl]-3,6,9,12-tetrazatricyclo[12.6.2.015,20]docosa-1(21),14(22),15,17,19-pentaene has a molecular weight of 1039.07 g/mol, XLogP of 5.25, 12 rotatable bonds, 0 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for 3,6,9,12-tetrakis[(2-nitrophenyl)sulfonyl]-3,6,9,12-tetrazatricyclo[12.6.2.015,20]docosa-1(21),14(22),15,17,19-pentaene is sourced from PubChem (CID 101172308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).