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

C54H70N4O4 — CID 177485483

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

1-[7-tert-butyl-3-[(4-decoxyphenyl)carbamoylamino]pyren-1-yl]-3-(4-decoxyphenyl)urea (PubChem CID 177485483) has the molecular formula C54H70N4O4 and a molecular weight of 839.18 g/mol. Its IUPAC name is 1-[7-tert-butyl-3-[(4-decoxyphenyl)carbamoylamino]pyren-1-yl]-3-(4-decoxyphenyl)urea.

Molecular Properties

• Compound Name: 1-[7-tert-butyl-3-[(4-decoxyphenyl)carbamoylamino]pyren-1-yl]-3-(4-decoxyphenyl)urea
• PubChem CID: 177485483
• Molecular Formula: C54H70N4O4
• Molecular Weight: 839.18 g/mol
• Exact Mass: 838.54
• IUPAC Name: 1-[7-tert-butyl-3-[(4-decoxyphenyl)carbamoylamino]pyren-1-yl]-3-(4-decoxyphenyl)urea
• SMILES: CCCCCCCCCCOc1ccc(NC(=O)Nc2cc(NC(=O)Nc3ccc(OCCCCCCCCCC)cc3)c3ccc4cc(C(C)(C)C)cc5ccc2c3c54)cc1
• InChI: InChI=1S/C54H70N4O4/c1-6-8-10-12-14-16-18-20-34-61-44-28-24-42(25-29-44)55-52(59)57-48-38-49(47-33-23-40-37-41(54(3,4)5)36-39-22-32-46(48)51(47)50(39)40)58-53(60)56-43-26-30-45(31-27-43)62-35-21-19-17-15-13-11-9-7-2/h22-33,36-38H,6-21,34-35H2,1-5H3,(H2,55,57,59)(H2,56,58,60)
• InChIKey: YHHWRBSDVLYFKP-UHFFFAOYSA-N
• XLogP: 16.21
• TPSA: 100.72 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 4
• Rotatable Bonds: 24
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	839.18
LogP ≤ 5	16.21
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', '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-decoxyphenyl)carbamoylamino]pyren-1-yl]-3-(4-decoxyphenyl)urea?

The IUPAC name of 1-[7-tert-butyl-3-[(4-decoxyphenyl)carbamoylamino]pyren-1-yl]-3-(4-decoxyphenyl)urea (CID 177485483) is 1-[7-tert-butyl-3-[(4-decoxyphenyl)carbamoylamino]pyren-1-yl]-3-(4-decoxyphenyl)urea.

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

The canonical SMILES for 1-[7-tert-butyl-3-[(4-decoxyphenyl)carbamoylamino]pyren-1-yl]-3-(4-decoxyphenyl)urea is CCCCCCCCCCOc1ccc(NC(=O)Nc2cc(NC(=O)Nc3ccc(OCCCCCCCCCC)cc3)c3ccc4cc(C(C)(C)C)cc5ccc2c3c54)cc1.

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

The InChIKey is YHHWRBSDVLYFKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C54H70N4O4/c1-6-8-10-12-14-16-18-20-34-61-44-28-24-42(25-29-44)55-52(59)57-48-38-49(47-33-23-40-37-41(54(3,4)5)36-39-22-32-46(48)51(47)50(39)40)58-53(60)56-43-26-30-45(31-27-43)62-35-21-19-17-15-13-11-9-7-2/h22-33,36-38H,6-21,34-35H2,1-5H3,(H2,55,57,59)(H2,56,58,60).

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

1-[7-tert-butyl-3-[(4-decoxyphenyl)carbamoylamino]pyren-1-yl]-3-(4-decoxyphenyl)urea has a molecular weight of 839.18 g/mol, XLogP of 16.21, 24 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[7-tert-butyl-3-[(4-decoxyphenyl)carbamoylamino]pyren-1-yl]-3-(4-decoxyphenyl)urea is sourced from PubChem (CID 177485483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).