[7-[3-[3-[(7-isocyanato-9H-fluoren-2-yl)carbamoylamino]propylcarbamoylamino]propylcarbamoylamino]-9H-fluoren-2-yl] cyanate

C37H34N8O5 — CID 58098473

IUPAC[7-[3-[3-[(7-isocyanato-9H-fluoren-2-yl)carbamoylamino]propylcarbamoylamino]propylcarbamoylamino]-9H-fluoren-2-yl] cyanate
SMILESN#COc1ccc2c(c1)Cc1cc(NC(=O)NCCCNC(=O)NCCCNC(=O)Nc3ccc4c(c3)Cc3cc(N=C=O)ccc3-4)ccc1-2
InChIInChI=1S/C37H34N8O5/c38-21-50-30-6-10-34-26(20-30)16-25-19-29(5-9-33(25)34)45-37(49)42-14-2-12-40-35(47)39-11-1-13-41-36(48)44-28-4-8-32-24(18-28)15-23-17-27(43-22-46)3-7-31(23)32/h3-10,17-20H,1-2,11-16H2,(H2,39,40,47)(H2,41,44,48)(H2,42,45,49)
InChIKeyQXRDLBBVMAYBCH-UHFFFAOYSA-N
MW670.73 g/mol
LogP5.68
Rot. Bonds12

About [7-[3-[3-[(7-isocyanato-9H-fluoren-2-yl)carbamoylamino]propylcarbamoylamino]propylcarbamoylamino]-9H-fluoren-2-yl] cyanate

[7-[3-[3-[(7-isocyanato-9H-fluoren-2-yl)carbamoylamino]propylcarbamoylamino]propylcarbamoylamino]-9H-fluoren-2-yl] cyanate (PubChem CID 58098473) has the molecular formula C37H34N8O5 and a molecular weight of 670.73 g/mol. Its IUPAC name is [7-[3-[3-[(7-isocyanato-9H-fluoren-2-yl)carbamoylamino]propylcarbamoylamino]propylcarbamoylamino]-9H-fluoren-2-yl] cyanate.

Molecular Properties

Compound Name[7-[3-[3-[(7-isocyanato-9H-fluoren-2-yl)carbamoylamino]propylcarbamoylamino]propylcarbamoylamino]-9H-fluoren-2-yl] cyanate
PubChem CID58098473
Molecular FormulaC37H34N8O5
Molecular Weight670.73 g/mol
Exact Mass670.27
IUPAC Name[7-[3-[3-[(7-isocyanato-9H-fluoren-2-yl)carbamoylamino]propylcarbamoylamino]propylcarbamoylamino]-9H-fluoren-2-yl] cyanate
SMILESN#COc1ccc2c(c1)Cc1cc(NC(=O)NCCCNC(=O)NCCCNC(=O)Nc3ccc4c(c3)Cc3cc(N=C=O)ccc3-4)ccc1-2
InChIInChI=1S/C37H34N8O5/c38-21-50-30-6-10-34-26(20-30)16-25-19-29(5-9-33(25)34)45-37(49)42-14-2-12-40-35(47)39-11-1-13-41-36(48)44-28-4-8-32-24(18-28)15-23-17-27(43-22-46)3-7-31(23)32/h3-10,17-20H,1-2,11-16H2,(H2,39,40,47)(H2,41,44,48)(H2,42,45,49)
InChIKeyQXRDLBBVMAYBCH-UHFFFAOYSA-N
XLogP5.68
TPSA185.84 Ų
H-Bond Donors6
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms50
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500670.73
LogP ≤ 55.68
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isocyanate', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [7-[3-[3-[(7-isocyanato-9H-fluoren-2-yl)carbamoylamino]propylcarbamoylamino]propylcarbamoylamino]-9H-fluoren-2-yl] cyanate?
The IUPAC name of [7-[3-[3-[(7-isocyanato-9H-fluoren-2-yl)carbamoylamino]propylcarbamoylamino]propylcarbamoylamino]-9H-fluoren-2-yl] cyanate (CID 58098473) is [7-[3-[3-[(7-isocyanato-9H-fluoren-2-yl)carbamoylamino]propylcarbamoylamino]propylcarbamoylamino]-9H-fluoren-2-yl] cyanate.
What is the SMILES notation for [7-[3-[3-[(7-isocyanato-9H-fluoren-2-yl)carbamoylamino]propylcarbamoylamino]propylcarbamoylamino]-9H-fluoren-2-yl] cyanate?
The canonical SMILES for [7-[3-[3-[(7-isocyanato-9H-fluoren-2-yl)carbamoylamino]propylcarbamoylamino]propylcarbamoylamino]-9H-fluoren-2-yl] cyanate is N#COc1ccc2c(c1)Cc1cc(NC(=O)NCCCNC(=O)NCCCNC(=O)Nc3ccc4c(c3)Cc3cc(N=C=O)ccc3-4)ccc1-2.
What is the InChIKey of [7-[3-[3-[(7-isocyanato-9H-fluoren-2-yl)carbamoylamino]propylcarbamoylamino]propylcarbamoylamino]-9H-fluoren-2-yl] cyanate?
The InChIKey is QXRDLBBVMAYBCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H34N8O5/c38-21-50-30-6-10-34-26(20-30)16-25-19-29(5-9-33(25)34)45-37(49)42-14-2-12-40-35(47)39-11-1-13-41-36(48)44-28-4-8-32-24(18-28)15-23-17-27(43-22-46)3-7-31(23)32/h3-10,17-20H,1-2,11-16H2,(H2,39,40,47)(H2,41,44,48)(H2,42,45,49).
What are the key properties of [7-[3-[3-[(7-isocyanato-9H-fluoren-2-yl)carbamoylamino]propylcarbamoylamino]propylcarbamoylamino]-9H-fluoren-2-yl] cyanate?
[7-[3-[3-[(7-isocyanato-9H-fluoren-2-yl)carbamoylamino]propylcarbamoylamino]propylcarbamoylamino]-9H-fluoren-2-yl] cyanate has a molecular weight of 670.73 g/mol, XLogP of 5.68, 12 rotatable bonds, 6 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [7-[3-[3-[(7-isocyanato-9H-fluoren-2-yl)carbamoylamino]propylcarbamoylamino]propylcarbamoylamino]-9H-fluoren-2-yl] cyanate is sourced from PubChem (CID 58098473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).