[7-[[4-chloro-6-[(7-isocyanato-9H-fluoren-2-yl)carbamoylamino]-1,3,5-triazin-2-yl]carbamoylamino]-9H-fluoren-2-yl] cyanate

C33H20ClN9O4 — CID 58098560

IUPAC[7-[[4-chloro-6-[(7-isocyanato-9H-fluoren-2-yl)carbamoylamino]-1,3,5-triazin-2-yl]carbamoylamino]-9H-fluoren-2-yl] cyanate
SMILESN#COc1ccc2c(c1)Cc1cc(NC(=O)Nc3nc(Cl)nc(NC(=O)Nc4ccc5c(c4)Cc4cc(N=C=O)ccc4-5)n3)ccc1-2
InChIInChI=1S/C33H20ClN9O4/c34-29-39-30(42-32(45)37-22-2-6-26-18(12-22)9-17-11-21(36-16-44)1-5-25(17)26)41-31(40-29)43-33(46)38-23-3-7-27-19(13-23)10-20-14-24(47-15-35)4-8-28(20)27/h1-8,11-14H,9-10H2,(H4,37,38,39,40,41,42,43,45,46)
InChIKeyQLNGSMAIGYVTEP-UHFFFAOYSA-N
MW642.04 g/mol
LogP6.78
Rot. Bonds6

About [7-[[4-chloro-6-[(7-isocyanato-9H-fluoren-2-yl)carbamoylamino]-1,3,5-triazin-2-yl]carbamoylamino]-9H-fluoren-2-yl] cyanate

[7-[[4-chloro-6-[(7-isocyanato-9H-fluoren-2-yl)carbamoylamino]-1,3,5-triazin-2-yl]carbamoylamino]-9H-fluoren-2-yl] cyanate (PubChem CID 58098560) has the molecular formula C33H20ClN9O4 and a molecular weight of 642.04 g/mol. Its IUPAC name is [7-[[4-chloro-6-[(7-isocyanato-9H-fluoren-2-yl)carbamoylamino]-1,3,5-triazin-2-yl]carbamoylamino]-9H-fluoren-2-yl] cyanate.

Molecular Properties

Compound Name[7-[[4-chloro-6-[(7-isocyanato-9H-fluoren-2-yl)carbamoylamino]-1,3,5-triazin-2-yl]carbamoylamino]-9H-fluoren-2-yl] cyanate
PubChem CID58098560
Molecular FormulaC33H20ClN9O4
Molecular Weight642.04 g/mol
Exact Mass641.13
IUPAC Name[7-[[4-chloro-6-[(7-isocyanato-9H-fluoren-2-yl)carbamoylamino]-1,3,5-triazin-2-yl]carbamoylamino]-9H-fluoren-2-yl] cyanate
SMILESN#COc1ccc2c(c1)Cc1cc(NC(=O)Nc3nc(Cl)nc(NC(=O)Nc4ccc5c(c4)Cc4cc(N=C=O)ccc4-5)n3)ccc1-2
InChIInChI=1S/C33H20ClN9O4/c34-29-39-30(42-32(45)37-22-2-6-26-18(12-22)9-17-11-21(36-16-44)1-5-25(17)26)41-31(40-29)43-33(46)38-23-3-7-27-19(13-23)10-20-14-24(47-15-35)4-8-28(20)27/h1-8,11-14H,9-10H2,(H4,37,38,39,40,41,42,43,45,46)
InChIKeyQLNGSMAIGYVTEP-UHFFFAOYSA-N
XLogP6.78
TPSA183.38 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500642.04
LogP ≤ 56.78
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'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-[[4-chloro-6-[(7-isocyanato-9H-fluoren-2-yl)carbamoylamino]-1,3,5-triazin-2-yl]carbamoylamino]-9H-fluoren-2-yl] cyanate?
The IUPAC name of [7-[[4-chloro-6-[(7-isocyanato-9H-fluoren-2-yl)carbamoylamino]-1,3,5-triazin-2-yl]carbamoylamino]-9H-fluoren-2-yl] cyanate (CID 58098560) is [7-[[4-chloro-6-[(7-isocyanato-9H-fluoren-2-yl)carbamoylamino]-1,3,5-triazin-2-yl]carbamoylamino]-9H-fluoren-2-yl] cyanate.
What is the SMILES notation for [7-[[4-chloro-6-[(7-isocyanato-9H-fluoren-2-yl)carbamoylamino]-1,3,5-triazin-2-yl]carbamoylamino]-9H-fluoren-2-yl] cyanate?
The canonical SMILES for [7-[[4-chloro-6-[(7-isocyanato-9H-fluoren-2-yl)carbamoylamino]-1,3,5-triazin-2-yl]carbamoylamino]-9H-fluoren-2-yl] cyanate is N#COc1ccc2c(c1)Cc1cc(NC(=O)Nc3nc(Cl)nc(NC(=O)Nc4ccc5c(c4)Cc4cc(N=C=O)ccc4-5)n3)ccc1-2.
What is the InChIKey of [7-[[4-chloro-6-[(7-isocyanato-9H-fluoren-2-yl)carbamoylamino]-1,3,5-triazin-2-yl]carbamoylamino]-9H-fluoren-2-yl] cyanate?
The InChIKey is QLNGSMAIGYVTEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H20ClN9O4/c34-29-39-30(42-32(45)37-22-2-6-26-18(12-22)9-17-11-21(36-16-44)1-5-25(17)26)41-31(40-29)43-33(46)38-23-3-7-27-19(13-23)10-20-14-24(47-15-35)4-8-28(20)27/h1-8,11-14H,9-10H2,(H4,37,38,39,40,41,42,43,45,46).
What are the key properties of [7-[[4-chloro-6-[(7-isocyanato-9H-fluoren-2-yl)carbamoylamino]-1,3,5-triazin-2-yl]carbamoylamino]-9H-fluoren-2-yl] cyanate?
[7-[[4-chloro-6-[(7-isocyanato-9H-fluoren-2-yl)carbamoylamino]-1,3,5-triazin-2-yl]carbamoylamino]-9H-fluoren-2-yl] cyanate has a molecular weight of 642.04 g/mol, XLogP of 6.78, 6 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [7-[[4-chloro-6-[(7-isocyanato-9H-fluoren-2-yl)carbamoylamino]-1,3,5-triazin-2-yl]carbamoylamino]-9H-fluoren-2-yl] cyanate is sourced from PubChem (CID 58098560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).