1-[[7-tert-butyl-3-[[(4-nitrophenyl)carbamoylamino]methyl]pyren-1-yl]methyl]-3-(4-nitrophenyl)urea

C36H32N6O6 — CID 136828720

About 1-[[7-tert-butyl-3-[[(4-nitrophenyl)carbamoylamino]methyl]pyren-1-yl]methyl]-3-(4-nitrophenyl)urea

1-[[7-tert-butyl-3-[[(4-nitrophenyl)carbamoylamino]methyl]pyren-1-yl]methyl]-3-(4-nitrophenyl)urea (PubChem CID 136828720) has the molecular formula C36H32N6O6 and a molecular weight of 644.69 g/mol. Its IUPAC name is 1-[[7-tert-butyl-3-[[(4-nitrophenyl)carbamoylamino]methyl]pyren-1-yl]methyl]-3-(4-nitrophenyl)urea.

Molecular Properties

• Compound Name: 1-[[7-tert-butyl-3-[[(4-nitrophenyl)carbamoylamino]methyl]pyren-1-yl]methyl]-3-(4-nitrophenyl)urea
• PubChem CID: 136828720
• Molecular Formula: C36H32N6O6
• Molecular Weight: 644.69 g/mol
• Exact Mass: 644.24
• IUPAC Name: 1-[[7-tert-butyl-3-[[(4-nitrophenyl)carbamoylamino]methyl]pyren-1-yl]methyl]-3-(4-nitrophenyl)urea
• SMILES: CC(C)(C)c1cc2ccc3c(CNC(=O)Nc4ccc([N+](=O)[O-])cc4)cc(CNC(=O)Nc4ccc([N+](=O)[O-])cc4)c4ccc(c1)c2c34
• InChI: InChI=1S/C36H32N6O6/c1-36(2,3)25-17-21-4-14-30-23(19-37-34(43)39-26-6-10-28(11-7-26)41(45)46)16-24(31-15-5-22(18-25)32(21)33(30)31)20-38-35(44)40-27-8-12-29(13-9-27)42(47)48/h4-18H,19-20H2,1-3H3,(H2,37,39,43)(H2,38,40,44)
• InChIKey: KLEYTMMKYTXNJR-UHFFFAOYSA-N
• XLogP: 8.34
• TPSA: 168.54 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	644.69
LogP ≤ 5	8.34
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[[7-tert-butyl-3-[[(4-nitrophenyl)carbamoylamino]methyl]pyren-1-yl]methyl]-3-(4-nitrophenyl)urea?

The IUPAC name of 1-[[7-tert-butyl-3-[[(4-nitrophenyl)carbamoylamino]methyl]pyren-1-yl]methyl]-3-(4-nitrophenyl)urea (CID 136828720) is 1-[[7-tert-butyl-3-[[(4-nitrophenyl)carbamoylamino]methyl]pyren-1-yl]methyl]-3-(4-nitrophenyl)urea.

What is the SMILES notation for 1-[[7-tert-butyl-3-[[(4-nitrophenyl)carbamoylamino]methyl]pyren-1-yl]methyl]-3-(4-nitrophenyl)urea?

The canonical SMILES for 1-[[7-tert-butyl-3-[[(4-nitrophenyl)carbamoylamino]methyl]pyren-1-yl]methyl]-3-(4-nitrophenyl)urea is CC(C)(C)c1cc2ccc3c(CNC(=O)Nc4ccc([N+](=O)[O-])cc4)cc(CNC(=O)Nc4ccc([N+](=O)[O-])cc4)c4ccc(c1)c2c34.

What is the InChIKey of 1-[[7-tert-butyl-3-[[(4-nitrophenyl)carbamoylamino]methyl]pyren-1-yl]methyl]-3-(4-nitrophenyl)urea?

The InChIKey is KLEYTMMKYTXNJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H32N6O6/c1-36(2,3)25-17-21-4-14-30-23(19-37-34(43)39-26-6-10-28(11-7-26)41(45)46)16-24(31-15-5-22(18-25)32(21)33(30)31)20-38-35(44)40-27-8-12-29(13-9-27)42(47)48/h4-18H,19-20H2,1-3H3,(H2,37,39,43)(H2,38,40,44).

What are the key properties of 1-[[7-tert-butyl-3-[[(4-nitrophenyl)carbamoylamino]methyl]pyren-1-yl]methyl]-3-(4-nitrophenyl)urea?

1-[[7-tert-butyl-3-[[(4-nitrophenyl)carbamoylamino]methyl]pyren-1-yl]methyl]-3-(4-nitrophenyl)urea has a molecular weight of 644.69 g/mol, XLogP of 8.34, 8 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[[7-tert-butyl-3-[[(4-nitrophenyl)carbamoylamino]methyl]pyren-1-yl]methyl]-3-(4-nitrophenyl)urea is sourced from PubChem (CID 136828720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).