[[phenyl(32-tricyclo[22.8.0.025,30]dotriaconta-1(24),25,27,29,31-pentaenyl)methylidene]amino]urea

C40H57N3O — CID 54426541

IUPAC[[phenyl(32-tricyclo[22.8.0.025,30]dotriaconta-1(24),25,27,29,31-pentaenyl)methylidene]amino]urea
SMILESNC(=O)NN=C(c1ccccc1)c1cc2ccccc2c2c1CCCCCCCCCCCCCCCCCCCCCC2
InChIInChI=1S/C40H57N3O/c41-40(44)43-42-39(33-26-20-19-21-27-33)38-32-34-28-24-25-29-35(34)36-30-22-17-15-13-11-9-7-5-3-1-2-4-6-8-10-12-14-16-18-23-31-37(36)38/h19-21,24-29,32H,1-18,22-23,30-31H2,(H3,41,43,44)
InChIKeyWEMNVWRGSATNPV-UHFFFAOYSA-N
MW595.92 g/mol
LogP11.16
Rot. Bonds3

About [[phenyl(32-tricyclo[22.8.0.025,30]dotriaconta-1(24),25,27,29,31-pentaenyl)methylidene]amino]urea

[[phenyl(32-tricyclo[22.8.0.025,30]dotriaconta-1(24),25,27,29,31-pentaenyl)methylidene]amino]urea (PubChem CID 54426541) has the molecular formula C40H57N3O and a molecular weight of 595.92 g/mol. Its IUPAC name is [[phenyl(32-tricyclo[22.8.0.025,30]dotriaconta-1(24),25,27,29,31-pentaenyl)methylidene]amino]urea.

Molecular Properties

Compound Name[[phenyl(32-tricyclo[22.8.0.025,30]dotriaconta-1(24),25,27,29,31-pentaenyl)methylidene]amino]urea
PubChem CID54426541
Molecular FormulaC40H57N3O
Molecular Weight595.92 g/mol
Exact Mass595.45
IUPAC Name[[phenyl(32-tricyclo[22.8.0.025,30]dotriaconta-1(24),25,27,29,31-pentaenyl)methylidene]amino]urea
SMILESNC(=O)NN=C(c1ccccc1)c1cc2ccccc2c2c1CCCCCCCCCCCCCCCCCCCCCC2
InChIInChI=1S/C40H57N3O/c41-40(44)43-42-39(33-26-20-19-21-27-33)38-32-34-28-24-25-29-35(34)36-30-22-17-15-13-11-9-7-5-3-1-2-4-6-8-10-12-14-16-18-23-31-37(36)38/h19-21,24-29,32H,1-18,22-23,30-31H2,(H3,41,43,44)
InChIKeyWEMNVWRGSATNPV-UHFFFAOYSA-N
XLogP11.16
TPSA67.48 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500595.92
LogP ≤ 511.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', '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 [[phenyl(32-tricyclo[22.8.0.025,30]dotriaconta-1(24),25,27,29,31-pentaenyl)methylidene]amino]urea?
The IUPAC name of [[phenyl(32-tricyclo[22.8.0.025,30]dotriaconta-1(24),25,27,29,31-pentaenyl)methylidene]amino]urea (CID 54426541) is [[phenyl(32-tricyclo[22.8.0.025,30]dotriaconta-1(24),25,27,29,31-pentaenyl)methylidene]amino]urea.
What is the SMILES notation for [[phenyl(32-tricyclo[22.8.0.025,30]dotriaconta-1(24),25,27,29,31-pentaenyl)methylidene]amino]urea?
The canonical SMILES for [[phenyl(32-tricyclo[22.8.0.025,30]dotriaconta-1(24),25,27,29,31-pentaenyl)methylidene]amino]urea is NC(=O)NN=C(c1ccccc1)c1cc2ccccc2c2c1CCCCCCCCCCCCCCCCCCCCCC2.
What is the InChIKey of [[phenyl(32-tricyclo[22.8.0.025,30]dotriaconta-1(24),25,27,29,31-pentaenyl)methylidene]amino]urea?
The InChIKey is WEMNVWRGSATNPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H57N3O/c41-40(44)43-42-39(33-26-20-19-21-27-33)38-32-34-28-24-25-29-35(34)36-30-22-17-15-13-11-9-7-5-3-1-2-4-6-8-10-12-14-16-18-23-31-37(36)38/h19-21,24-29,32H,1-18,22-23,30-31H2,(H3,41,43,44).
What are the key properties of [[phenyl(32-tricyclo[22.8.0.025,30]dotriaconta-1(24),25,27,29,31-pentaenyl)methylidene]amino]urea?
[[phenyl(32-tricyclo[22.8.0.025,30]dotriaconta-1(24),25,27,29,31-pentaenyl)methylidene]amino]urea has a molecular weight of 595.92 g/mol, XLogP of 11.16, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [[phenyl(32-tricyclo[22.8.0.025,30]dotriaconta-1(24),25,27,29,31-pentaenyl)methylidene]amino]urea is sourced from PubChem (CID 54426541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).