[7-[[4-chloro-6-[(7-isocyanato-9H-fluoren-2-yl)carbamoylamino]-1,3,5-triazin-2-yl]carbamoylamino]-9,10-dihydroanthracen-2-yl] cyanate

C34H22ClN9O4 — CID 58121407

IUPAC[7-[[4-chloro-6-[(7-isocyanato-9H-fluoren-2-yl)carbamoylamino]-1,3,5-triazin-2-yl]carbamoylamino]-9,10-dihydroanthracen-2-yl] cyanate
SMILESN#COc1ccc2c(c1)Cc1cc(NC(=O)Nc3nc(Cl)nc(NC(=O)Nc4ccc5c(c4)Cc4cc(N=C=O)ccc4-5)n3)ccc1C2
InChIInChI=1S/C34H22ClN9O4/c35-30-40-31(43-33(46)38-25-3-1-18-9-19-2-6-27(48-16-36)15-21(19)10-20(18)12-25)42-32(41-30)44-34(47)39-26-5-8-29-23(14-26)11-22-13-24(37-17-45)4-7-28(22)29/h1-8,12-15H,9-11H2,(H4,38,39,40,41,42,43,44,46,47)
InChIKeyISAAJRMXZODIPX-UHFFFAOYSA-N
MW656.06 g/mol
LogP6.71
Rot. Bonds6

About [7-[[4-chloro-6-[(7-isocyanato-9H-fluoren-2-yl)carbamoylamino]-1,3,5-triazin-2-yl]carbamoylamino]-9,10-dihydroanthracen-2-yl] cyanate

[7-[[4-chloro-6-[(7-isocyanato-9H-fluoren-2-yl)carbamoylamino]-1,3,5-triazin-2-yl]carbamoylamino]-9,10-dihydroanthracen-2-yl] cyanate (PubChem CID 58121407) has the molecular formula C34H22ClN9O4 and a molecular weight of 656.06 g/mol. Its IUPAC name is [7-[[4-chloro-6-[(7-isocyanato-9H-fluoren-2-yl)carbamoylamino]-1,3,5-triazin-2-yl]carbamoylamino]-9,10-dihydroanthracen-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]-9,10-dihydroanthracen-2-yl] cyanate
PubChem CID58121407
Molecular FormulaC34H22ClN9O4
Molecular Weight656.06 g/mol
Exact Mass655.15
IUPAC Name[7-[[4-chloro-6-[(7-isocyanato-9H-fluoren-2-yl)carbamoylamino]-1,3,5-triazin-2-yl]carbamoylamino]-9,10-dihydroanthracen-2-yl] cyanate
SMILESN#COc1ccc2c(c1)Cc1cc(NC(=O)Nc3nc(Cl)nc(NC(=O)Nc4ccc5c(c4)Cc4cc(N=C=O)ccc4-5)n3)ccc1C2
InChIInChI=1S/C34H22ClN9O4/c35-30-40-31(43-33(46)38-25-3-1-18-9-19-2-6-27(48-16-36)15-21(19)10-20(18)12-25)42-32(41-30)44-34(47)39-26-5-8-29-23(14-26)11-22-13-24(37-17-45)4-7-28(22)29/h1-8,12-15H,9-11H2,(H4,38,39,40,41,42,43,44,46,47)
InChIKeyISAAJRMXZODIPX-UHFFFAOYSA-N
XLogP6.71
TPSA183.38 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500656.06
LogP ≤ 56.71
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]-9,10-dihydroanthracen-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]-9,10-dihydroanthracen-2-yl] cyanate (CID 58121407) is [7-[[4-chloro-6-[(7-isocyanato-9H-fluoren-2-yl)carbamoylamino]-1,3,5-triazin-2-yl]carbamoylamino]-9,10-dihydroanthracen-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]-9,10-dihydroanthracen-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]-9,10-dihydroanthracen-2-yl] cyanate is N#COc1ccc2c(c1)Cc1cc(NC(=O)Nc3nc(Cl)nc(NC(=O)Nc4ccc5c(c4)Cc4cc(N=C=O)ccc4-5)n3)ccc1C2.
What is the InChIKey of [7-[[4-chloro-6-[(7-isocyanato-9H-fluoren-2-yl)carbamoylamino]-1,3,5-triazin-2-yl]carbamoylamino]-9,10-dihydroanthracen-2-yl] cyanate?
The InChIKey is ISAAJRMXZODIPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H22ClN9O4/c35-30-40-31(43-33(46)38-25-3-1-18-9-19-2-6-27(48-16-36)15-21(19)10-20(18)12-25)42-32(41-30)44-34(47)39-26-5-8-29-23(14-26)11-22-13-24(37-17-45)4-7-28(22)29/h1-8,12-15H,9-11H2,(H4,38,39,40,41,42,43,44,46,47).
What are the key properties of [7-[[4-chloro-6-[(7-isocyanato-9H-fluoren-2-yl)carbamoylamino]-1,3,5-triazin-2-yl]carbamoylamino]-9,10-dihydroanthracen-2-yl] cyanate?
[7-[[4-chloro-6-[(7-isocyanato-9H-fluoren-2-yl)carbamoylamino]-1,3,5-triazin-2-yl]carbamoylamino]-9,10-dihydroanthracen-2-yl] cyanate has a molecular weight of 656.06 g/mol, XLogP of 6.71, 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]-9,10-dihydroanthracen-2-yl] cyanate is sourced from PubChem (CID 58121407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).