1-[[3-[[3,5-bis[[3-(isocyanatomethyl)phenyl]methyl]-2,4,6-trioxo-1,3,5-triazinan-1-yl]methyl]phenyl]methyl]-3,5-bis[[3-(isocyanatomethyl)phenyl]methyl]-1,3,5-triazinane-2,4,6-trione

C50H40N10O10 — CID 163909782

IUPAC1-[[3-[[3,5-bis[[3-(isocyanatomethyl)phenyl]methyl]-2,4,6-trioxo-1,3,5-triazinan-1-yl]methyl]phenyl]methyl]-3,5-bis[[3-(isocyanatomethyl)phenyl]methyl]-1,3,5-triazinane-2,4,6-trione
SMILESO=C=NCc1cccc(Cn2c(=O)n(Cc3cccc(CN=C=O)c3)c(=O)n(Cc3cccc(Cn4c(=O)n(Cc5cccc(CN=C=O)c5)c(=O)n(Cc5cccc(CN=C=O)c5)c4=O)c3)c2=O)c1
InChIInChI=1S/C50H40N10O10/c61-31-51-21-35-6-1-10-39(16-35)25-55-45(65)56(26-40-11-2-7-36(17-40)22-52-32-62)48(68)59(47(55)67)29-43-14-5-15-44(20-43)30-60-49(69)57(27-41-12-3-8-37(18-41)23-53-33-63)46(66)58(50(60)70)28-42-13-4-9-38(19-42)24-54-34-64/h1-20H,21-30H2
InChIKeyQRBZVTSUPWDKHV-UHFFFAOYSA-N
MW940.93 g/mol
LogP2.29
Rot. Bonds20

About 1-[[3-[[3,5-bis[[3-(isocyanatomethyl)phenyl]methyl]-2,4,6-trioxo-1,3,5-triazinan-1-yl]methyl]phenyl]methyl]-3,5-bis[[3-(isocyanatomethyl)phenyl]methyl]-1,3,5-triazinane-2,4,6-trione

1-[[3-[[3,5-bis[[3-(isocyanatomethyl)phenyl]methyl]-2,4,6-trioxo-1,3,5-triazinan-1-yl]methyl]phenyl]methyl]-3,5-bis[[3-(isocyanatomethyl)phenyl]methyl]-1,3,5-triazinane-2,4,6-trione (PubChem CID 163909782) has the molecular formula C50H40N10O10 and a molecular weight of 940.93 g/mol. Its IUPAC name is 1-[[3-[[3,5-bis[[3-(isocyanatomethyl)phenyl]methyl]-2,4,6-trioxo-1,3,5-triazinan-1-yl]methyl]phenyl]methyl]-3,5-bis[[3-(isocyanatomethyl)phenyl]methyl]-1,3,5-triazinane-2,4,6-trione.

Molecular Properties

Compound Name1-[[3-[[3,5-bis[[3-(isocyanatomethyl)phenyl]methyl]-2,4,6-trioxo-1,3,5-triazinan-1-yl]methyl]phenyl]methyl]-3,5-bis[[3-(isocyanatomethyl)phenyl]methyl]-1,3,5-triazinane-2,4,6-trione
PubChem CID163909782
Molecular FormulaC50H40N10O10
Molecular Weight940.93 g/mol
Exact Mass940.29
IUPAC Name1-[[3-[[3,5-bis[[3-(isocyanatomethyl)phenyl]methyl]-2,4,6-trioxo-1,3,5-triazinan-1-yl]methyl]phenyl]methyl]-3,5-bis[[3-(isocyanatomethyl)phenyl]methyl]-1,3,5-triazinane-2,4,6-trione
SMILESO=C=NCc1cccc(Cn2c(=O)n(Cc3cccc(CN=C=O)c3)c(=O)n(Cc3cccc(Cn4c(=O)n(Cc5cccc(CN=C=O)c5)c(=O)n(Cc5cccc(CN=C=O)c5)c4=O)c3)c2=O)c1
InChIInChI=1S/C50H40N10O10/c61-31-51-21-35-6-1-10-39(16-35)25-55-45(65)56(26-40-11-2-7-36(17-40)22-52-32-62)48(68)59(47(55)67)29-43-14-5-15-44(20-43)30-60-49(69)57(27-41-12-3-8-37(18-41)23-53-33-63)46(66)58(50(60)70)28-42-13-4-9-38(19-42)24-54-34-64/h1-20H,21-30H2
InChIKeyQRBZVTSUPWDKHV-UHFFFAOYSA-N
XLogP2.29
TPSA249.72 Ų
H-Bond Donors
H-Bond Acceptors20
Rotatable Bonds20
Heavy Atoms70
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500940.93
LogP ≤ 52.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1020

Computed Properties (RDKit)

Structural Alerts{'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 1-[[3-[[3,5-bis[[3-(isocyanatomethyl)phenyl]methyl]-2,4,6-trioxo-1,3,5-triazinan-1-yl]methyl]phenyl]methyl]-3,5-bis[[3-(isocyanatomethyl)phenyl]methyl]-1,3,5-triazinane-2,4,6-trione?
The IUPAC name of 1-[[3-[[3,5-bis[[3-(isocyanatomethyl)phenyl]methyl]-2,4,6-trioxo-1,3,5-triazinan-1-yl]methyl]phenyl]methyl]-3,5-bis[[3-(isocyanatomethyl)phenyl]methyl]-1,3,5-triazinane-2,4,6-trione (CID 163909782) is 1-[[3-[[3,5-bis[[3-(isocyanatomethyl)phenyl]methyl]-2,4,6-trioxo-1,3,5-triazinan-1-yl]methyl]phenyl]methyl]-3,5-bis[[3-(isocyanatomethyl)phenyl]methyl]-1,3,5-triazinane-2,4,6-trione.
What is the SMILES notation for 1-[[3-[[3,5-bis[[3-(isocyanatomethyl)phenyl]methyl]-2,4,6-trioxo-1,3,5-triazinan-1-yl]methyl]phenyl]methyl]-3,5-bis[[3-(isocyanatomethyl)phenyl]methyl]-1,3,5-triazinane-2,4,6-trione?
The canonical SMILES for 1-[[3-[[3,5-bis[[3-(isocyanatomethyl)phenyl]methyl]-2,4,6-trioxo-1,3,5-triazinan-1-yl]methyl]phenyl]methyl]-3,5-bis[[3-(isocyanatomethyl)phenyl]methyl]-1,3,5-triazinane-2,4,6-trione is O=C=NCc1cccc(Cn2c(=O)n(Cc3cccc(CN=C=O)c3)c(=O)n(Cc3cccc(Cn4c(=O)n(Cc5cccc(CN=C=O)c5)c(=O)n(Cc5cccc(CN=C=O)c5)c4=O)c3)c2=O)c1.
What is the InChIKey of 1-[[3-[[3,5-bis[[3-(isocyanatomethyl)phenyl]methyl]-2,4,6-trioxo-1,3,5-triazinan-1-yl]methyl]phenyl]methyl]-3,5-bis[[3-(isocyanatomethyl)phenyl]methyl]-1,3,5-triazinane-2,4,6-trione?
The InChIKey is QRBZVTSUPWDKHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H40N10O10/c61-31-51-21-35-6-1-10-39(16-35)25-55-45(65)56(26-40-11-2-7-36(17-40)22-52-32-62)48(68)59(47(55)67)29-43-14-5-15-44(20-43)30-60-49(69)57(27-41-12-3-8-37(18-41)23-53-33-63)46(66)58(50(60)70)28-42-13-4-9-38(19-42)24-54-34-64/h1-20H,21-30H2.
What are the key properties of 1-[[3-[[3,5-bis[[3-(isocyanatomethyl)phenyl]methyl]-2,4,6-trioxo-1,3,5-triazinan-1-yl]methyl]phenyl]methyl]-3,5-bis[[3-(isocyanatomethyl)phenyl]methyl]-1,3,5-triazinane-2,4,6-trione?
1-[[3-[[3,5-bis[[3-(isocyanatomethyl)phenyl]methyl]-2,4,6-trioxo-1,3,5-triazinan-1-yl]methyl]phenyl]methyl]-3,5-bis[[3-(isocyanatomethyl)phenyl]methyl]-1,3,5-triazinane-2,4,6-trione has a molecular weight of 940.93 g/mol, XLogP of 2.29, 20 rotatable bonds, 0 hydrogen bond donors, and 20 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[3-[[3,5-bis[[3-(isocyanatomethyl)phenyl]methyl]-2,4,6-trioxo-1,3,5-triazinan-1-yl]methyl]phenyl]methyl]-3,5-bis[[3-(isocyanatomethyl)phenyl]methyl]-1,3,5-triazinane-2,4,6-trione is sourced from PubChem (CID 163909782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).