4,14-bis[(2-chlorophenyl)methyl]-9-(4-nitrophenyl)-2,4,6,12,14-pentazatricyclo[8.4.0.03,8]tetradeca-1(10),3(8)-diene-5,7,11,13-tetrone

C29H20Cl2N6O6 — CID 11786884

IUPAC4,14-bis[(2-chlorophenyl)methyl]-9-(4-nitrophenyl)-2,4,6,12,14-pentazatricyclo[8.4.0.03,8]tetradeca-1(10),3(8)-diene-5,7,11,13-tetrone
SMILESO=c1[nH]c(=O)n(Cc2ccccc2Cl)c2c1C(c1ccc([N+](=O)[O-])cc1)c1c(n(Cc3ccccc3Cl)c(=O)[nH]c1=O)N2
InChIInChI=1S/C29H20Cl2N6O6/c30-19-7-3-1-5-16(19)13-35-24-22(26(38)33-28(35)40)21(15-9-11-18(12-10-15)37(42)43)23-25(32-24)36(29(41)34-27(23)39)14-17-6-2-4-8-20(17)31/h1-12,21,32H,13-14H2,(H,33,38,40)(H,34,39,41)
InChIKeyMBYWLBZRKPWBLZ-UHFFFAOYSA-N
MW619.42 g/mol
LogP3.94
Rot. Bonds6

About 4,14-bis[(2-chlorophenyl)methyl]-9-(4-nitrophenyl)-2,4,6,12,14-pentazatricyclo[8.4.0.03,8]tetradeca-1(10),3(8)-diene-5,7,11,13-tetrone

4,14-bis[(2-chlorophenyl)methyl]-9-(4-nitrophenyl)-2,4,6,12,14-pentazatricyclo[8.4.0.03,8]tetradeca-1(10),3(8)-diene-5,7,11,13-tetrone (PubChem CID 11786884) has the molecular formula C29H20Cl2N6O6 and a molecular weight of 619.42 g/mol. Its IUPAC name is 4,14-bis[(2-chlorophenyl)methyl]-9-(4-nitrophenyl)-2,4,6,12,14-pentazatricyclo[8.4.0.03,8]tetradeca-1(10),3(8)-diene-5,7,11,13-tetrone.

Molecular Properties

Compound Name4,14-bis[(2-chlorophenyl)methyl]-9-(4-nitrophenyl)-2,4,6,12,14-pentazatricyclo[8.4.0.03,8]tetradeca-1(10),3(8)-diene-5,7,11,13-tetrone
PubChem CID11786884
Molecular FormulaC29H20Cl2N6O6
Molecular Weight619.42 g/mol
Exact Mass618.08
IUPAC Name4,14-bis[(2-chlorophenyl)methyl]-9-(4-nitrophenyl)-2,4,6,12,14-pentazatricyclo[8.4.0.03,8]tetradeca-1(10),3(8)-diene-5,7,11,13-tetrone
SMILESO=c1[nH]c(=O)n(Cc2ccccc2Cl)c2c1C(c1ccc([N+](=O)[O-])cc1)c1c(n(Cc3ccccc3Cl)c(=O)[nH]c1=O)N2
InChIInChI=1S/C29H20Cl2N6O6/c30-19-7-3-1-5-16(19)13-35-24-22(26(38)33-28(35)40)21(15-9-11-18(12-10-15)37(42)43)23-25(32-24)36(29(41)34-27(23)39)14-17-6-2-4-8-20(17)31/h1-12,21,32H,13-14H2,(H,33,38,40)(H,34,39,41)
InChIKeyMBYWLBZRKPWBLZ-UHFFFAOYSA-N
XLogP3.94
TPSA164.89 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500619.42
LogP ≤ 53.94
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4,14-bis[(2-chlorophenyl)methyl]-9-(4-nitrophenyl)-2,4,6,12,14-pentazatricyclo[8.4.0.03,8]tetradeca-1(10),3(8)-diene-5,7,11,13-tetrone?
The IUPAC name of 4,14-bis[(2-chlorophenyl)methyl]-9-(4-nitrophenyl)-2,4,6,12,14-pentazatricyclo[8.4.0.03,8]tetradeca-1(10),3(8)-diene-5,7,11,13-tetrone (CID 11786884) is 4,14-bis[(2-chlorophenyl)methyl]-9-(4-nitrophenyl)-2,4,6,12,14-pentazatricyclo[8.4.0.03,8]tetradeca-1(10),3(8)-diene-5,7,11,13-tetrone.
What is the SMILES notation for 4,14-bis[(2-chlorophenyl)methyl]-9-(4-nitrophenyl)-2,4,6,12,14-pentazatricyclo[8.4.0.03,8]tetradeca-1(10),3(8)-diene-5,7,11,13-tetrone?
The canonical SMILES for 4,14-bis[(2-chlorophenyl)methyl]-9-(4-nitrophenyl)-2,4,6,12,14-pentazatricyclo[8.4.0.03,8]tetradeca-1(10),3(8)-diene-5,7,11,13-tetrone is O=c1[nH]c(=O)n(Cc2ccccc2Cl)c2c1C(c1ccc([N+](=O)[O-])cc1)c1c(n(Cc3ccccc3Cl)c(=O)[nH]c1=O)N2.
What is the InChIKey of 4,14-bis[(2-chlorophenyl)methyl]-9-(4-nitrophenyl)-2,4,6,12,14-pentazatricyclo[8.4.0.03,8]tetradeca-1(10),3(8)-diene-5,7,11,13-tetrone?
The InChIKey is MBYWLBZRKPWBLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H20Cl2N6O6/c30-19-7-3-1-5-16(19)13-35-24-22(26(38)33-28(35)40)21(15-9-11-18(12-10-15)37(42)43)23-25(32-24)36(29(41)34-27(23)39)14-17-6-2-4-8-20(17)31/h1-12,21,32H,13-14H2,(H,33,38,40)(H,34,39,41).
What are the key properties of 4,14-bis[(2-chlorophenyl)methyl]-9-(4-nitrophenyl)-2,4,6,12,14-pentazatricyclo[8.4.0.03,8]tetradeca-1(10),3(8)-diene-5,7,11,13-tetrone?
4,14-bis[(2-chlorophenyl)methyl]-9-(4-nitrophenyl)-2,4,6,12,14-pentazatricyclo[8.4.0.03,8]tetradeca-1(10),3(8)-diene-5,7,11,13-tetrone has a molecular weight of 619.42 g/mol, XLogP of 3.94, 6 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4,14-bis[(2-chlorophenyl)methyl]-9-(4-nitrophenyl)-2,4,6,12,14-pentazatricyclo[8.4.0.03,8]tetradeca-1(10),3(8)-diene-5,7,11,13-tetrone is sourced from PubChem (CID 11786884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).