1-[4-(isocyanatomethyl)phenyl]-3-[3-[[7-[[3-[[4-(isocyanatomethyl)phenyl]carbamoylamino]-2,2-dimethylpropyl]carbamoylamino]-9H-fluoren-2-yl]carbamoylamino]-2,2-dimethylpropyl]urea

C43H48N10O6 — CID 88984504

IUPAC1-[4-(isocyanatomethyl)phenyl]-3-[3-[[7-[[3-[[4-(isocyanatomethyl)phenyl]carbamoylamino]-2,2-dimethylpropyl]carbamoylamino]-9H-fluoren-2-yl]carbamoylamino]-2,2-dimethylpropyl]urea
SMILESCC(C)(CNC(=O)Nc1ccc(CN=C=O)cc1)CNC(=O)Nc1ccc2c(c1)Cc1cc(NC(=O)NCC(C)(C)CNC(=O)Nc3ccc(CN=C=O)cc3)ccc1-2
InChIInChI=1S/C43H48N10O6/c1-42(2,22-46-38(56)50-32-9-5-28(6-10-32)20-44-26-54)24-48-40(58)52-34-13-15-36-30(18-34)17-31-19-35(14-16-37(31)36)53-41(59)49-25-43(3,4)23-47-39(57)51-33-11-7-29(8-12-33)21-45-27-55/h5-16,18-19H,17,20-25H2,1-4H3,(H2,46,50,56)(H2,47,51,57)(H2,48,52,58)(H2,49,53,59)
InChIKeyYYDSOQADYBPOEQ-UHFFFAOYSA-N
MW800.92 g/mol
LogP6.87
Rot. Bonds16

About 1-[4-(isocyanatomethyl)phenyl]-3-[3-[[7-[[3-[[4-(isocyanatomethyl)phenyl]carbamoylamino]-2,2-dimethylpropyl]carbamoylamino]-9H-fluoren-2-yl]carbamoylamino]-2,2-dimethylpropyl]urea

1-[4-(isocyanatomethyl)phenyl]-3-[3-[[7-[[3-[[4-(isocyanatomethyl)phenyl]carbamoylamino]-2,2-dimethylpropyl]carbamoylamino]-9H-fluoren-2-yl]carbamoylamino]-2,2-dimethylpropyl]urea (PubChem CID 88984504) has the molecular formula C43H48N10O6 and a molecular weight of 800.92 g/mol. Its IUPAC name is 1-[4-(isocyanatomethyl)phenyl]-3-[3-[[7-[[3-[[4-(isocyanatomethyl)phenyl]carbamoylamino]-2,2-dimethylpropyl]carbamoylamino]-9H-fluoren-2-yl]carbamoylamino]-2,2-dimethylpropyl]urea.

Molecular Properties

Compound Name1-[4-(isocyanatomethyl)phenyl]-3-[3-[[7-[[3-[[4-(isocyanatomethyl)phenyl]carbamoylamino]-2,2-dimethylpropyl]carbamoylamino]-9H-fluoren-2-yl]carbamoylamino]-2,2-dimethylpropyl]urea
PubChem CID88984504
Molecular FormulaC43H48N10O6
Molecular Weight800.92 g/mol
Exact Mass800.38
IUPAC Name1-[4-(isocyanatomethyl)phenyl]-3-[3-[[7-[[3-[[4-(isocyanatomethyl)phenyl]carbamoylamino]-2,2-dimethylpropyl]carbamoylamino]-9H-fluoren-2-yl]carbamoylamino]-2,2-dimethylpropyl]urea
SMILESCC(C)(CNC(=O)Nc1ccc(CN=C=O)cc1)CNC(=O)Nc1ccc2c(c1)Cc1cc(NC(=O)NCC(C)(C)CNC(=O)Nc3ccc(CN=C=O)cc3)ccc1-2
InChIInChI=1S/C43H48N10O6/c1-42(2,22-46-38(56)50-32-9-5-28(6-10-32)20-44-26-54)24-48-40(58)52-34-13-15-36-30(18-34)17-31-19-35(14-16-37(31)36)53-41(59)49-25-43(3,4)23-47-39(57)51-33-11-7-29(8-12-33)21-45-27-55/h5-16,18-19H,17,20-25H2,1-4H3,(H2,46,50,56)(H2,47,51,57)(H2,48,52,58)(H2,49,53,59)
InChIKeyYYDSOQADYBPOEQ-UHFFFAOYSA-N
XLogP6.87
TPSA223.38 Ų
H-Bond Donors8
H-Bond Acceptors8
Rotatable Bonds16
Heavy Atoms59
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500800.92
LogP ≤ 56.87
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isocyanate', 'substructure': 'N/A'}

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Related Compounds

[4-[[3-[[7-[[3-[[4-(isocyanatomethyl)phenyl]carbamoylamino]-2,2-dimethylpropyl]carbamoylamino]-9H-fluoren-2-yl]carbamoylamino]-2,2-dimethylpropyl]carbamoylamino]phenyl]methyl cyanate
CID 58098531
1-[4-(cyanomethyl)phenyl]-3-[3-[[7-[[3-[[4-(cyanomethyl)phenyl]carbamoylamino]-2,2-dimethylpropyl]carbamoylamino]-9H-fluoren-2-yl]carbamoylamino]-2,2-dimethylpropyl]urea
CID 70806281
1-(2-ethyl-2-hydroxybutyl)-3-(9H-fluoren-2-yl)urea
CID 51131990
N-(9H-fluoren-2-yl)-2-(phenylcarbamoylamino)acetamide
CID 24583638
2-(4-acetamidophenyl)-N-(9H-fluoren-2-yl)acetamide
CID 30755196
2-tert-butyl-1-(9H-fluoren-2-yl)guanidine
CID 62379249
2-ethyl-N-[7-(2-ethylbutanoylamino)-9H-fluoren-2-yl]butanamide
CID 9320374
1-(1,3-dihydro-2-benzofuran-5-yl)-3-(6,6-dimethoxy-2,2-dimethylhexyl)urea
CID 100767604
tert-butyl N-[3-(isocyanatomethyl)phenyl]carbamate
CID 117373443
1-(4-cyanophenyl)-3-(4-hydroxy-2,2-dimethylbutyl)urea
CID 103710020
1-(2,3-dihydro-1H-inden-5-yl)-3-(4-ethylphenyl)urea
CID 17282136
[3-[[3-[[7-[3-[(3-isocyanatophenyl)carbamoyl-methylamino]propylcarbamoylamino]-9H-fluoren-2-yl]carbamoylamino]propyl-methylcarbamoyl]amino]phenyl] cyanate
CID 58098535

Frequently Asked Questions

What is the IUPAC name of 1-[4-(isocyanatomethyl)phenyl]-3-[3-[[7-[[3-[[4-(isocyanatomethyl)phenyl]carbamoylamino]-2,2-dimethylpropyl]carbamoylamino]-9H-fluoren-2-yl]carbamoylamino]-2,2-dimethylpropyl]urea?
The IUPAC name of 1-[4-(isocyanatomethyl)phenyl]-3-[3-[[7-[[3-[[4-(isocyanatomethyl)phenyl]carbamoylamino]-2,2-dimethylpropyl]carbamoylamino]-9H-fluoren-2-yl]carbamoylamino]-2,2-dimethylpropyl]urea (CID 88984504) is 1-[4-(isocyanatomethyl)phenyl]-3-[3-[[7-[[3-[[4-(isocyanatomethyl)phenyl]carbamoylamino]-2,2-dimethylpropyl]carbamoylamino]-9H-fluoren-2-yl]carbamoylamino]-2,2-dimethylpropyl]urea.
What is the SMILES notation for 1-[4-(isocyanatomethyl)phenyl]-3-[3-[[7-[[3-[[4-(isocyanatomethyl)phenyl]carbamoylamino]-2,2-dimethylpropyl]carbamoylamino]-9H-fluoren-2-yl]carbamoylamino]-2,2-dimethylpropyl]urea?
The canonical SMILES for 1-[4-(isocyanatomethyl)phenyl]-3-[3-[[7-[[3-[[4-(isocyanatomethyl)phenyl]carbamoylamino]-2,2-dimethylpropyl]carbamoylamino]-9H-fluoren-2-yl]carbamoylamino]-2,2-dimethylpropyl]urea is CC(C)(CNC(=O)Nc1ccc(CN=C=O)cc1)CNC(=O)Nc1ccc2c(c1)Cc1cc(NC(=O)NCC(C)(C)CNC(=O)Nc3ccc(CN=C=O)cc3)ccc1-2.
What is the InChIKey of 1-[4-(isocyanatomethyl)phenyl]-3-[3-[[7-[[3-[[4-(isocyanatomethyl)phenyl]carbamoylamino]-2,2-dimethylpropyl]carbamoylamino]-9H-fluoren-2-yl]carbamoylamino]-2,2-dimethylpropyl]urea?
The InChIKey is YYDSOQADYBPOEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H48N10O6/c1-42(2,22-46-38(56)50-32-9-5-28(6-10-32)20-44-26-54)24-48-40(58)52-34-13-15-36-30(18-34)17-31-19-35(14-16-37(31)36)53-41(59)49-25-43(3,4)23-47-39(57)51-33-11-7-29(8-12-33)21-45-27-55/h5-16,18-19H,17,20-25H2,1-4H3,(H2,46,50,56)(H2,47,51,57)(H2,48,52,58)(H2,49,53,59).
What are the key properties of 1-[4-(isocyanatomethyl)phenyl]-3-[3-[[7-[[3-[[4-(isocyanatomethyl)phenyl]carbamoylamino]-2,2-dimethylpropyl]carbamoylamino]-9H-fluoren-2-yl]carbamoylamino]-2,2-dimethylpropyl]urea?
1-[4-(isocyanatomethyl)phenyl]-3-[3-[[7-[[3-[[4-(isocyanatomethyl)phenyl]carbamoylamino]-2,2-dimethylpropyl]carbamoylamino]-9H-fluoren-2-yl]carbamoylamino]-2,2-dimethylpropyl]urea has a molecular weight of 800.92 g/mol, XLogP of 6.87, 16 rotatable bonds, 8 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(isocyanatomethyl)phenyl]-3-[3-[[7-[[3-[[4-(isocyanatomethyl)phenyl]carbamoylamino]-2,2-dimethylpropyl]carbamoylamino]-9H-fluoren-2-yl]carbamoylamino]-2,2-dimethylpropyl]urea is sourced from PubChem (CID 88984504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).