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

C37H36N10O6 — CID 58098490

IUPAC[3-[3-[[7-[3-[(3-isocyanatophenyl)carbamoylamino]propylcarbamoylamino]-9H-fluoren-2-yl]carbamoylamino]propylcarbamoylamino]phenyl] cyanate
SMILESN#COc1cccc(NC(=O)NCCCNC(=O)Nc2ccc3c(c2)Cc2cc(NC(=O)NCCCNC(=O)Nc4cccc(N=C=O)c4)ccc2-3)c1
InChIInChI=1S/C37H36N10O6/c38-22-53-31-8-2-7-28(21-31)45-35(50)40-14-4-16-42-37(52)47-30-10-12-33-25(19-30)17-24-18-29(9-11-32(24)33)46-36(51)41-15-3-13-39-34(49)44-27-6-1-5-26(20-27)43-23-48/h1-2,5-12,18-21H,3-4,13-17H2,(H2,39,44,49)(H2,40,45,50)(H2,41,46,51)(H2,42,47,52)
InChIKeyZZIBPQDWFKXBJX-UHFFFAOYSA-N
MW716.76 g/mol
LogP5.75
Rot. Bonds14

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

[3-[3-[[7-[3-[(3-isocyanatophenyl)carbamoylamino]propylcarbamoylamino]-9H-fluoren-2-yl]carbamoylamino]propylcarbamoylamino]phenyl] cyanate (PubChem CID 58098490) has the molecular formula C37H36N10O6 and a molecular weight of 716.76 g/mol. Its IUPAC name is [3-[3-[[7-[3-[(3-isocyanatophenyl)carbamoylamino]propylcarbamoylamino]-9H-fluoren-2-yl]carbamoylamino]propylcarbamoylamino]phenyl] cyanate.

Molecular Properties

Compound Name[3-[3-[[7-[3-[(3-isocyanatophenyl)carbamoylamino]propylcarbamoylamino]-9H-fluoren-2-yl]carbamoylamino]propylcarbamoylamino]phenyl] cyanate
PubChem CID58098490
Molecular FormulaC37H36N10O6
Molecular Weight716.76 g/mol
Exact Mass716.28
IUPAC Name[3-[3-[[7-[3-[(3-isocyanatophenyl)carbamoylamino]propylcarbamoylamino]-9H-fluoren-2-yl]carbamoylamino]propylcarbamoylamino]phenyl] cyanate
SMILESN#COc1cccc(NC(=O)NCCCNC(=O)Nc2ccc3c(c2)Cc2cc(NC(=O)NCCCNC(=O)Nc4cccc(N=C=O)c4)ccc2-3)c1
InChIInChI=1S/C37H36N10O6/c38-22-53-31-8-2-7-28(21-31)45-35(50)40-14-4-16-42-37(52)47-30-10-12-33-25(19-30)17-24-18-29(9-11-32(24)33)46-36(51)41-15-3-13-39-34(49)44-27-6-1-5-26(20-27)43-23-48/h1-2,5-12,18-21H,3-4,13-17H2,(H2,39,44,49)(H2,40,45,50)(H2,41,46,51)(H2,42,47,52)
InChIKeyZZIBPQDWFKXBJX-UHFFFAOYSA-N
XLogP5.75
TPSA226.97 Ų
H-Bond Donors8
H-Bond Acceptors8
Rotatable Bonds14
Heavy Atoms53
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500716.76
LogP ≤ 55.75
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 108

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 [3-[3-[[7-[3-[(3-isocyanatophenyl)carbamoylamino]propylcarbamoylamino]-9H-fluoren-2-yl]carbamoylamino]propylcarbamoylamino]phenyl] cyanate?
The IUPAC name of [3-[3-[[7-[3-[(3-isocyanatophenyl)carbamoylamino]propylcarbamoylamino]-9H-fluoren-2-yl]carbamoylamino]propylcarbamoylamino]phenyl] cyanate (CID 58098490) is [3-[3-[[7-[3-[(3-isocyanatophenyl)carbamoylamino]propylcarbamoylamino]-9H-fluoren-2-yl]carbamoylamino]propylcarbamoylamino]phenyl] cyanate.
What is the SMILES notation for [3-[3-[[7-[3-[(3-isocyanatophenyl)carbamoylamino]propylcarbamoylamino]-9H-fluoren-2-yl]carbamoylamino]propylcarbamoylamino]phenyl] cyanate?
The canonical SMILES for [3-[3-[[7-[3-[(3-isocyanatophenyl)carbamoylamino]propylcarbamoylamino]-9H-fluoren-2-yl]carbamoylamino]propylcarbamoylamino]phenyl] cyanate is N#COc1cccc(NC(=O)NCCCNC(=O)Nc2ccc3c(c2)Cc2cc(NC(=O)NCCCNC(=O)Nc4cccc(N=C=O)c4)ccc2-3)c1.
What is the InChIKey of [3-[3-[[7-[3-[(3-isocyanatophenyl)carbamoylamino]propylcarbamoylamino]-9H-fluoren-2-yl]carbamoylamino]propylcarbamoylamino]phenyl] cyanate?
The InChIKey is ZZIBPQDWFKXBJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H36N10O6/c38-22-53-31-8-2-7-28(21-31)45-35(50)40-14-4-16-42-37(52)47-30-10-12-33-25(19-30)17-24-18-29(9-11-32(24)33)46-36(51)41-15-3-13-39-34(49)44-27-6-1-5-26(20-27)43-23-48/h1-2,5-12,18-21H,3-4,13-17H2,(H2,39,44,49)(H2,40,45,50)(H2,41,46,51)(H2,42,47,52).
What are the key properties of [3-[3-[[7-[3-[(3-isocyanatophenyl)carbamoylamino]propylcarbamoylamino]-9H-fluoren-2-yl]carbamoylamino]propylcarbamoylamino]phenyl] cyanate?
[3-[3-[[7-[3-[(3-isocyanatophenyl)carbamoylamino]propylcarbamoylamino]-9H-fluoren-2-yl]carbamoylamino]propylcarbamoylamino]phenyl] cyanate has a molecular weight of 716.76 g/mol, XLogP of 5.75, 14 rotatable bonds, 8 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[3-[[7-[3-[(3-isocyanatophenyl)carbamoylamino]propylcarbamoylamino]-9H-fluoren-2-yl]carbamoylamino]propylcarbamoylamino]phenyl] cyanate is sourced from PubChem (CID 58098490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).