10,16-bis(2-nitrophenyl)-5,7,11,13,15,19,21-heptazapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1(14),2,4(9),12,17(22)-pentaene-6,8,18,20-tetrone

C27H17N9O8 — CID 71680776

IUPAC10,16-bis(2-nitrophenyl)-5,7,11,13,15,19,21-heptazapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1(14),2,4(9),12,17(22)-pentaene-6,8,18,20-tetrone
SMILESO=c1[nH]c2c(c(=O)[nH]1)C(c1ccccc1[N+](=O)[O-])Nc1nc3c(cc1-2)-c1[nH]c(=O)[nH]c(=O)c1C(c1ccccc1[N+](=O)[O-])N3
InChIInChI=1S/C27H17N9O8/c37-24-16-18(10-5-1-3-7-14(10)35(41)42)28-22-12(20(16)30-26(39)33-24)9-13-21-17(25(38)34-27(40)31-21)19(29-23(13)32-22)11-6-2-4-8-15(11)36(43)44/h1-9,18-19H,(H2,28,29,32)(H2,30,33,37,39)(H2,31,34,38,40)
InChIKeyAIJUMNHDQDSZFV-UHFFFAOYSA-N
MW595.49 g/mol
LogP2.02
Rot. Bonds4

About 10,16-bis(2-nitrophenyl)-5,7,11,13,15,19,21-heptazapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1(14),2,4(9),12,17(22)-pentaene-6,8,18,20-tetrone

10,16-bis(2-nitrophenyl)-5,7,11,13,15,19,21-heptazapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1(14),2,4(9),12,17(22)-pentaene-6,8,18,20-tetrone (PubChem CID 71680776) has the molecular formula C27H17N9O8 and a molecular weight of 595.49 g/mol. Its IUPAC name is 10,16-bis(2-nitrophenyl)-5,7,11,13,15,19,21-heptazapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1(14),2,4(9),12,17(22)-pentaene-6,8,18,20-tetrone.

Molecular Properties

Compound Name10,16-bis(2-nitrophenyl)-5,7,11,13,15,19,21-heptazapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1(14),2,4(9),12,17(22)-pentaene-6,8,18,20-tetrone
PubChem CID71680776
Molecular FormulaC27H17N9O8
Molecular Weight595.49 g/mol
Exact Mass595.12
IUPAC Name10,16-bis(2-nitrophenyl)-5,7,11,13,15,19,21-heptazapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1(14),2,4(9),12,17(22)-pentaene-6,8,18,20-tetrone
SMILESO=c1[nH]c2c(c(=O)[nH]1)C(c1ccccc1[N+](=O)[O-])Nc1nc3c(cc1-2)-c1[nH]c(=O)[nH]c(=O)c1C(c1ccccc1[N+](=O)[O-])N3
InChIInChI=1S/C27H17N9O8/c37-24-16-18(10-5-1-3-7-14(10)35(41)42)28-22-12(20(16)30-26(39)33-24)9-13-21-17(25(38)34-27(40)31-21)19(29-23(13)32-22)11-6-2-4-8-15(11)36(43)44/h1-9,18-19H,(H2,28,29,32)(H2,30,33,37,39)(H2,31,34,38,40)
InChIKeyAIJUMNHDQDSZFV-UHFFFAOYSA-N
XLogP2.02
TPSA254.67 Ų
H-Bond Donors6
H-Bond Acceptors11
Rotatable Bonds4
Heavy Atoms44
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500595.49
LogP ≤ 52.02
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze 10,16-bis(2-nitrophenyl)-5,7,11,13,15,19,21-heptazapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1(14),2,4(9),12,17(22)-pentaene-6,8,18,20-tetrone with MolForge

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Frequently Asked Questions

What is the IUPAC name of 10,16-bis(2-nitrophenyl)-5,7,11,13,15,19,21-heptazapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1(14),2,4(9),12,17(22)-pentaene-6,8,18,20-tetrone?
The IUPAC name of 10,16-bis(2-nitrophenyl)-5,7,11,13,15,19,21-heptazapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1(14),2,4(9),12,17(22)-pentaene-6,8,18,20-tetrone (CID 71680776) is 10,16-bis(2-nitrophenyl)-5,7,11,13,15,19,21-heptazapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1(14),2,4(9),12,17(22)-pentaene-6,8,18,20-tetrone.
What is the SMILES notation for 10,16-bis(2-nitrophenyl)-5,7,11,13,15,19,21-heptazapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1(14),2,4(9),12,17(22)-pentaene-6,8,18,20-tetrone?
The canonical SMILES for 10,16-bis(2-nitrophenyl)-5,7,11,13,15,19,21-heptazapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1(14),2,4(9),12,17(22)-pentaene-6,8,18,20-tetrone is O=c1[nH]c2c(c(=O)[nH]1)C(c1ccccc1[N+](=O)[O-])Nc1nc3c(cc1-2)-c1[nH]c(=O)[nH]c(=O)c1C(c1ccccc1[N+](=O)[O-])N3.
What is the InChIKey of 10,16-bis(2-nitrophenyl)-5,7,11,13,15,19,21-heptazapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1(14),2,4(9),12,17(22)-pentaene-6,8,18,20-tetrone?
The InChIKey is AIJUMNHDQDSZFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H17N9O8/c37-24-16-18(10-5-1-3-7-14(10)35(41)42)28-22-12(20(16)30-26(39)33-24)9-13-21-17(25(38)34-27(40)31-21)19(29-23(13)32-22)11-6-2-4-8-15(11)36(43)44/h1-9,18-19H,(H2,28,29,32)(H2,30,33,37,39)(H2,31,34,38,40).
What are the key properties of 10,16-bis(2-nitrophenyl)-5,7,11,13,15,19,21-heptazapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1(14),2,4(9),12,17(22)-pentaene-6,8,18,20-tetrone?
10,16-bis(2-nitrophenyl)-5,7,11,13,15,19,21-heptazapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1(14),2,4(9),12,17(22)-pentaene-6,8,18,20-tetrone has a molecular weight of 595.49 g/mol, XLogP of 2.02, 4 rotatable bonds, 6 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 10,16-bis(2-nitrophenyl)-5,7,11,13,15,19,21-heptazapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1(14),2,4(9),12,17(22)-pentaene-6,8,18,20-tetrone is sourced from PubChem (CID 71680776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).