3,12,23,32-tetrazanonacyclo[32.6.6.614,21.05,10.015,20.025,30.035,40.041,46.047,52]dopentaconta-1(40),5,7,9,14(52),15,17,19,21(47),25,27,29,34,36,38,41,43,45,48,50-icosaene-4,11,24,31-tetrone

C48H36N4O4 — CID 102364029

IUPAC3,12,23,32-tetrazanonacyclo[32.6.6.614,21.05,10.015,20.025,30.035,40.041,46.047,52]dopentaconta-1(40),5,7,9,14(52),15,17,19,21(47),25,27,29,34,36,38,41,43,45,48,50-icosaene-4,11,24,31-tetrone
SMILESO=C1NCc2c3ccccc3c(c3ccccc23)CNC(=O)c2ccccc2C(=O)NCc2c3ccccc3c(c3ccccc23)CNC(=O)c2ccccc21
InChIInChI=1S/C48H36N4O4/c53-45-37-21-9-10-22-38(37)47(55)51-27-43-33-17-5-7-19-35(33)44(36-20-8-6-18-34(36)43)28-52-48(56)40-24-12-11-23-39(40)46(54)50-26-42-30-14-2-1-13-29(30)41(25-49-45)31-15-3-4-16-32(31)42/h1-24H,25-28H2,(H,49,53)(H,50,54)(H,51,55)(H,52,56)
InChIKeyZORIKLZAOGRZRW-UHFFFAOYSA-N
MW732.84 g/mol
LogP8.33
Rot. Bonds

About 3,12,23,32-tetrazanonacyclo[32.6.6.614,21.05,10.015,20.025,30.035,40.041,46.047,52]dopentaconta-1(40),5,7,9,14(52),15,17,19,21(47),25,27,29,34,36,38,41,43,45,48,50-icosaene-4,11,24,31-tetrone

3,12,23,32-tetrazanonacyclo[32.6.6.614,21.05,10.015,20.025,30.035,40.041,46.047,52]dopentaconta-1(40),5,7,9,14(52),15,17,19,21(47),25,27,29,34,36,38,41,43,45,48,50-icosaene-4,11,24,31-tetrone (PubChem CID 102364029) has the molecular formula C48H36N4O4 and a molecular weight of 732.84 g/mol. Its IUPAC name is 3,12,23,32-tetrazanonacyclo[32.6.6.614,21.05,10.015,20.025,30.035,40.041,46.047,52]dopentaconta-1(40),5,7,9,14(52),15,17,19,21(47),25,27,29,34,36,38,41,43,45,48,50-icosaene-4,11,24,31-tetrone.

Molecular Properties

Compound Name3,12,23,32-tetrazanonacyclo[32.6.6.614,21.05,10.015,20.025,30.035,40.041,46.047,52]dopentaconta-1(40),5,7,9,14(52),15,17,19,21(47),25,27,29,34,36,38,41,43,45,48,50-icosaene-4,11,24,31-tetrone
PubChem CID102364029
Molecular FormulaC48H36N4O4
Molecular Weight732.84 g/mol
Exact Mass732.27
IUPAC Name3,12,23,32-tetrazanonacyclo[32.6.6.614,21.05,10.015,20.025,30.035,40.041,46.047,52]dopentaconta-1(40),5,7,9,14(52),15,17,19,21(47),25,27,29,34,36,38,41,43,45,48,50-icosaene-4,11,24,31-tetrone
SMILESO=C1NCc2c3ccccc3c(c3ccccc23)CNC(=O)c2ccccc2C(=O)NCc2c3ccccc3c(c3ccccc23)CNC(=O)c2ccccc21
InChIInChI=1S/C48H36N4O4/c53-45-37-21-9-10-22-38(37)47(55)51-27-43-33-17-5-7-19-35(33)44(36-20-8-6-18-34(36)43)28-52-48(56)40-24-12-11-23-39(40)46(54)50-26-42-30-14-2-1-13-29(30)41(25-49-45)31-15-3-4-16-32(31)42/h1-24H,25-28H2,(H,49,53)(H,50,54)(H,51,55)(H,52,56)
InChIKeyZORIKLZAOGRZRW-UHFFFAOYSA-N
XLogP8.33
TPSA116.40 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500732.84
LogP ≤ 58.33
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

Analyze 3,12,23,32-tetrazanonacyclo[32.6.6.614,21.05,10.015,20.025,30.035,40.041,46.047,52]dopentaconta-1(40),5,7,9,14(52),15,17,19,21(47),25,27,29,34,36,38,41,43,45,48,50-icosaene-4,11,24,31-tetrone with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3,12,23,32-tetrazanonacyclo[32.6.6.614,21.05,10.015,20.025,30.035,40.041,46.047,52]dopentaconta-1(40),5,7,9,14(52),15,17,19,21(47),25,27,29,34,36,38,41,43,45,48,50-icosaene-4,11,24,31-tetrone?
The IUPAC name of 3,12,23,32-tetrazanonacyclo[32.6.6.614,21.05,10.015,20.025,30.035,40.041,46.047,52]dopentaconta-1(40),5,7,9,14(52),15,17,19,21(47),25,27,29,34,36,38,41,43,45,48,50-icosaene-4,11,24,31-tetrone (CID 102364029) is 3,12,23,32-tetrazanonacyclo[32.6.6.614,21.05,10.015,20.025,30.035,40.041,46.047,52]dopentaconta-1(40),5,7,9,14(52),15,17,19,21(47),25,27,29,34,36,38,41,43,45,48,50-icosaene-4,11,24,31-tetrone.
What is the SMILES notation for 3,12,23,32-tetrazanonacyclo[32.6.6.614,21.05,10.015,20.025,30.035,40.041,46.047,52]dopentaconta-1(40),5,7,9,14(52),15,17,19,21(47),25,27,29,34,36,38,41,43,45,48,50-icosaene-4,11,24,31-tetrone?
The canonical SMILES for 3,12,23,32-tetrazanonacyclo[32.6.6.614,21.05,10.015,20.025,30.035,40.041,46.047,52]dopentaconta-1(40),5,7,9,14(52),15,17,19,21(47),25,27,29,34,36,38,41,43,45,48,50-icosaene-4,11,24,31-tetrone is O=C1NCc2c3ccccc3c(c3ccccc23)CNC(=O)c2ccccc2C(=O)NCc2c3ccccc3c(c3ccccc23)CNC(=O)c2ccccc21.
What is the InChIKey of 3,12,23,32-tetrazanonacyclo[32.6.6.614,21.05,10.015,20.025,30.035,40.041,46.047,52]dopentaconta-1(40),5,7,9,14(52),15,17,19,21(47),25,27,29,34,36,38,41,43,45,48,50-icosaene-4,11,24,31-tetrone?
The InChIKey is ZORIKLZAOGRZRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H36N4O4/c53-45-37-21-9-10-22-38(37)47(55)51-27-43-33-17-5-7-19-35(33)44(36-20-8-6-18-34(36)43)28-52-48(56)40-24-12-11-23-39(40)46(54)50-26-42-30-14-2-1-13-29(30)41(25-49-45)31-15-3-4-16-32(31)42/h1-24H,25-28H2,(H,49,53)(H,50,54)(H,51,55)(H,52,56).
What are the key properties of 3,12,23,32-tetrazanonacyclo[32.6.6.614,21.05,10.015,20.025,30.035,40.041,46.047,52]dopentaconta-1(40),5,7,9,14(52),15,17,19,21(47),25,27,29,34,36,38,41,43,45,48,50-icosaene-4,11,24,31-tetrone?
3,12,23,32-tetrazanonacyclo[32.6.6.614,21.05,10.015,20.025,30.035,40.041,46.047,52]dopentaconta-1(40),5,7,9,14(52),15,17,19,21(47),25,27,29,34,36,38,41,43,45,48,50-icosaene-4,11,24,31-tetrone has a molecular weight of 732.84 g/mol, XLogP of 8.33, 0 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,12,23,32-tetrazanonacyclo[32.6.6.614,21.05,10.015,20.025,30.035,40.041,46.047,52]dopentaconta-1(40),5,7,9,14(52),15,17,19,21(47),25,27,29,34,36,38,41,43,45,48,50-icosaene-4,11,24,31-tetrone is sourced from PubChem (CID 102364029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).