3-[[7-[3-[(7-isocyanato-9H-fluoren-2-yl)carbamoyloxy]propylcarbamothioylamino]-9H-fluoren-2-yl]carbamothioylamino]propyl N-(7-cyanato-9H-fluoren-2-yl)carbamate

C51H42N8O6S2 — CID 58098537

IUPAC3-[[7-[3-[(7-isocyanato-9H-fluoren-2-yl)carbamoyloxy]propylcarbamothioylamino]-9H-fluoren-2-yl]carbamothioylamino]propyl N-(7-cyanato-9H-fluoren-2-yl)carbamate
SMILESN#COc1ccc2c(c1)Cc1cc(NC(=O)OCCCNC(=S)Nc3ccc4c(c3)Cc3cc(NC(=S)NCCCOC(=O)Nc5ccc6c(c5)Cc5cc(N=C=O)ccc5-6)ccc3-4)ccc1-2
InChIInChI=1S/C51H42N8O6S2/c52-28-65-41-8-14-47-35(27-41)21-34-26-40(7-13-46(34)47)59-51(62)64-18-2-16-54-49(67)57-38-5-11-44-32(24-38)20-31-23-37(4-10-43(31)44)56-48(66)53-15-1-17-63-50(61)58-39-6-12-45-33(25-39)19-30-22-36(55-29-60)3-9-42(30)45/h3-14,22-27H,1-2,15-21H2,(H,58,61)(H,59,62)(H2,53,56,66)(H2,54,57,67)
InChIKeyDSMPELVNSJJSRB-UHFFFAOYSA-N
MW927.08 g/mol
LogP10.08
Rot. Bonds14

About 3-[[7-[3-[(7-isocyanato-9H-fluoren-2-yl)carbamoyloxy]propylcarbamothioylamino]-9H-fluoren-2-yl]carbamothioylamino]propyl N-(7-cyanato-9H-fluoren-2-yl)carbamate

3-[[7-[3-[(7-isocyanato-9H-fluoren-2-yl)carbamoyloxy]propylcarbamothioylamino]-9H-fluoren-2-yl]carbamothioylamino]propyl N-(7-cyanato-9H-fluoren-2-yl)carbamate (PubChem CID 58098537) has the molecular formula C51H42N8O6S2 and a molecular weight of 927.08 g/mol. Its IUPAC name is 3-[[7-[3-[(7-isocyanato-9H-fluoren-2-yl)carbamoyloxy]propylcarbamothioylamino]-9H-fluoren-2-yl]carbamothioylamino]propyl N-(7-cyanato-9H-fluoren-2-yl)carbamate.

Molecular Properties

Compound Name3-[[7-[3-[(7-isocyanato-9H-fluoren-2-yl)carbamoyloxy]propylcarbamothioylamino]-9H-fluoren-2-yl]carbamothioylamino]propyl N-(7-cyanato-9H-fluoren-2-yl)carbamate
PubChem CID58098537
Molecular FormulaC51H42N8O6S2
Molecular Weight927.08 g/mol
Exact Mass926.27
IUPAC Name3-[[7-[3-[(7-isocyanato-9H-fluoren-2-yl)carbamoyloxy]propylcarbamothioylamino]-9H-fluoren-2-yl]carbamothioylamino]propyl N-(7-cyanato-9H-fluoren-2-yl)carbamate
SMILESN#COc1ccc2c(c1)Cc1cc(NC(=O)OCCCNC(=S)Nc3ccc4c(c3)Cc3cc(NC(=S)NCCCOC(=O)Nc5ccc6c(c5)Cc5cc(N=C=O)ccc5-6)ccc3-4)ccc1-2
InChIInChI=1S/C51H42N8O6S2/c52-28-65-41-8-14-47-35(27-41)21-34-26-40(7-13-46(34)47)59-51(62)64-18-2-16-54-49(67)57-38-5-11-44-32(24-38)20-31-23-37(4-10-43(31)44)56-48(66)53-15-1-17-63-50(61)58-39-6-12-45-33(25-39)19-30-22-36(55-29-60)3-9-42(30)45/h3-14,22-27H,1-2,15-21H2,(H,58,61)(H,59,62)(H2,53,56,66)(H2,54,57,67)
InChIKeyDSMPELVNSJJSRB-UHFFFAOYSA-N
XLogP10.08
TPSA187.23 Ų
H-Bond Donors6
H-Bond Acceptors10
Rotatable Bonds14
Heavy Atoms67
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500927.08
LogP ≤ 510.08
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1010

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'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[[7-[3-[(7-isocyanato-9H-fluoren-2-yl)carbamoyloxy]propylcarbamothioylamino]-9H-fluoren-2-yl]carbamothioylamino]propyl N-(7-cyanato-9H-fluoren-2-yl)carbamate?
The IUPAC name of 3-[[7-[3-[(7-isocyanato-9H-fluoren-2-yl)carbamoyloxy]propylcarbamothioylamino]-9H-fluoren-2-yl]carbamothioylamino]propyl N-(7-cyanato-9H-fluoren-2-yl)carbamate (CID 58098537) is 3-[[7-[3-[(7-isocyanato-9H-fluoren-2-yl)carbamoyloxy]propylcarbamothioylamino]-9H-fluoren-2-yl]carbamothioylamino]propyl N-(7-cyanato-9H-fluoren-2-yl)carbamate.
What is the SMILES notation for 3-[[7-[3-[(7-isocyanato-9H-fluoren-2-yl)carbamoyloxy]propylcarbamothioylamino]-9H-fluoren-2-yl]carbamothioylamino]propyl N-(7-cyanato-9H-fluoren-2-yl)carbamate?
The canonical SMILES for 3-[[7-[3-[(7-isocyanato-9H-fluoren-2-yl)carbamoyloxy]propylcarbamothioylamino]-9H-fluoren-2-yl]carbamothioylamino]propyl N-(7-cyanato-9H-fluoren-2-yl)carbamate is N#COc1ccc2c(c1)Cc1cc(NC(=O)OCCCNC(=S)Nc3ccc4c(c3)Cc3cc(NC(=S)NCCCOC(=O)Nc5ccc6c(c5)Cc5cc(N=C=O)ccc5-6)ccc3-4)ccc1-2.
What is the InChIKey of 3-[[7-[3-[(7-isocyanato-9H-fluoren-2-yl)carbamoyloxy]propylcarbamothioylamino]-9H-fluoren-2-yl]carbamothioylamino]propyl N-(7-cyanato-9H-fluoren-2-yl)carbamate?
The InChIKey is DSMPELVNSJJSRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C51H42N8O6S2/c52-28-65-41-8-14-47-35(27-41)21-34-26-40(7-13-46(34)47)59-51(62)64-18-2-16-54-49(67)57-38-5-11-44-32(24-38)20-31-23-37(4-10-43(31)44)56-48(66)53-15-1-17-63-50(61)58-39-6-12-45-33(25-39)19-30-22-36(55-29-60)3-9-42(30)45/h3-14,22-27H,1-2,15-21H2,(H,58,61)(H,59,62)(H2,53,56,66)(H2,54,57,67).
What are the key properties of 3-[[7-[3-[(7-isocyanato-9H-fluoren-2-yl)carbamoyloxy]propylcarbamothioylamino]-9H-fluoren-2-yl]carbamothioylamino]propyl N-(7-cyanato-9H-fluoren-2-yl)carbamate?
3-[[7-[3-[(7-isocyanato-9H-fluoren-2-yl)carbamoyloxy]propylcarbamothioylamino]-9H-fluoren-2-yl]carbamothioylamino]propyl N-(7-cyanato-9H-fluoren-2-yl)carbamate has a molecular weight of 927.08 g/mol, XLogP of 10.08, 14 rotatable bonds, 6 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[7-[3-[(7-isocyanato-9H-fluoren-2-yl)carbamoyloxy]propylcarbamothioylamino]-9H-fluoren-2-yl]carbamothioylamino]propyl N-(7-cyanato-9H-fluoren-2-yl)carbamate is sourced from PubChem (CID 58098537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).