1-[3-[3,5-bis(3-isocyanato-4-methylphenyl)-2,4,6-trioxo-1,3,5-triazinan-1-yl]-4-methylphenyl]-3,5-bis(3-isocyanato-4-methylphenyl)-1,3,5-triazinane-2,4,6-trione

C45H30N10O10 — CID 23555825

IUPAC1-[3-[3,5-bis(3-isocyanato-4-methylphenyl)-2,4,6-trioxo-1,3,5-triazinan-1-yl]-4-methylphenyl]-3,5-bis(3-isocyanato-4-methylphenyl)-1,3,5-triazinane-2,4,6-trione
SMILESCc1ccc(-n2c(=O)n(-c3ccc(C)c(N=C=O)c3)c(=O)n(-c3ccc(C)c(-n4c(=O)n(-c5ccc(C)c(N=C=O)c5)c(=O)n(-c5ccc(C)c(N=C=O)c5)c4=O)c3)c2=O)cc1N=C=O
InChIInChI=1S/C45H30N10O10/c1-25-6-11-30(16-35(25)46-21-56)50-40(60)51(31-12-7-26(2)36(17-31)47-22-57)42(62)54(41(50)61)34-15-10-29(5)39(20-34)55-44(64)52(32-13-8-27(3)37(18-32)48-23-58)43(63)53(45(55)65)33-14-9-28(4)38(19-33)49-24-59/h6-20H,1-5H3
InChIKeyOWTPSGDYDAITPE-UHFFFAOYSA-N
MW870.79 g/mol
LogP4.00
Rot. Bonds10

About 1-[3-[3,5-bis(3-isocyanato-4-methylphenyl)-2,4,6-trioxo-1,3,5-triazinan-1-yl]-4-methylphenyl]-3,5-bis(3-isocyanato-4-methylphenyl)-1,3,5-triazinane-2,4,6-trione

1-[3-[3,5-bis(3-isocyanato-4-methylphenyl)-2,4,6-trioxo-1,3,5-triazinan-1-yl]-4-methylphenyl]-3,5-bis(3-isocyanato-4-methylphenyl)-1,3,5-triazinane-2,4,6-trione (PubChem CID 23555825) has the molecular formula C45H30N10O10 and a molecular weight of 870.79 g/mol. Its IUPAC name is 1-[3-[3,5-bis(3-isocyanato-4-methylphenyl)-2,4,6-trioxo-1,3,5-triazinan-1-yl]-4-methylphenyl]-3,5-bis(3-isocyanato-4-methylphenyl)-1,3,5-triazinane-2,4,6-trione.

Molecular Properties

Compound Name1-[3-[3,5-bis(3-isocyanato-4-methylphenyl)-2,4,6-trioxo-1,3,5-triazinan-1-yl]-4-methylphenyl]-3,5-bis(3-isocyanato-4-methylphenyl)-1,3,5-triazinane-2,4,6-trione
PubChem CID23555825
Molecular FormulaC45H30N10O10
Molecular Weight870.79 g/mol
Exact Mass870.21
IUPAC Name1-[3-[3,5-bis(3-isocyanato-4-methylphenyl)-2,4,6-trioxo-1,3,5-triazinan-1-yl]-4-methylphenyl]-3,5-bis(3-isocyanato-4-methylphenyl)-1,3,5-triazinane-2,4,6-trione
SMILESCc1ccc(-n2c(=O)n(-c3ccc(C)c(N=C=O)c3)c(=O)n(-c3ccc(C)c(-n4c(=O)n(-c5ccc(C)c(N=C=O)c5)c(=O)n(-c5ccc(C)c(N=C=O)c5)c4=O)c3)c2=O)cc1N=C=O
InChIInChI=1S/C45H30N10O10/c1-25-6-11-30(16-35(25)46-21-56)50-40(60)51(31-12-7-26(2)36(17-31)47-22-57)42(62)54(41(50)61)34-15-10-29(5)39(20-34)55-44(64)52(32-13-8-27(3)37(18-32)48-23-58)43(63)53(45(55)65)33-14-9-28(4)38(19-33)49-24-59/h6-20H,1-5H3
InChIKeyOWTPSGDYDAITPE-UHFFFAOYSA-N
XLogP4.00
TPSA249.72 Ų
H-Bond Donors
H-Bond Acceptors20
Rotatable Bonds10
Heavy Atoms65
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500870.79
LogP ≤ 54.00
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-isocyanato-4-methylphenyl)-2,4,6-trioxo-1,3,5-triazinan-1-yl]-4-methylphenyl]-3,5-bis(3-isocyanato-4-methylphenyl)-1,3,5-triazinane-2,4,6-trione?
The IUPAC name of 1-[3-[3,5-bis(3-isocyanato-4-methylphenyl)-2,4,6-trioxo-1,3,5-triazinan-1-yl]-4-methylphenyl]-3,5-bis(3-isocyanato-4-methylphenyl)-1,3,5-triazinane-2,4,6-trione (CID 23555825) is 1-[3-[3,5-bis(3-isocyanato-4-methylphenyl)-2,4,6-trioxo-1,3,5-triazinan-1-yl]-4-methylphenyl]-3,5-bis(3-isocyanato-4-methylphenyl)-1,3,5-triazinane-2,4,6-trione.
What is the SMILES notation for 1-[3-[3,5-bis(3-isocyanato-4-methylphenyl)-2,4,6-trioxo-1,3,5-triazinan-1-yl]-4-methylphenyl]-3,5-bis(3-isocyanato-4-methylphenyl)-1,3,5-triazinane-2,4,6-trione?
The canonical SMILES for 1-[3-[3,5-bis(3-isocyanato-4-methylphenyl)-2,4,6-trioxo-1,3,5-triazinan-1-yl]-4-methylphenyl]-3,5-bis(3-isocyanato-4-methylphenyl)-1,3,5-triazinane-2,4,6-trione is Cc1ccc(-n2c(=O)n(-c3ccc(C)c(N=C=O)c3)c(=O)n(-c3ccc(C)c(-n4c(=O)n(-c5ccc(C)c(N=C=O)c5)c(=O)n(-c5ccc(C)c(N=C=O)c5)c4=O)c3)c2=O)cc1N=C=O.
What is the InChIKey of 1-[3-[3,5-bis(3-isocyanato-4-methylphenyl)-2,4,6-trioxo-1,3,5-triazinan-1-yl]-4-methylphenyl]-3,5-bis(3-isocyanato-4-methylphenyl)-1,3,5-triazinane-2,4,6-trione?
The InChIKey is OWTPSGDYDAITPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H30N10O10/c1-25-6-11-30(16-35(25)46-21-56)50-40(60)51(31-12-7-26(2)36(17-31)47-22-57)42(62)54(41(50)61)34-15-10-29(5)39(20-34)55-44(64)52(32-13-8-27(3)37(18-32)48-23-58)43(63)53(45(55)65)33-14-9-28(4)38(19-33)49-24-59/h6-20H,1-5H3.
What are the key properties of 1-[3-[3,5-bis(3-isocyanato-4-methylphenyl)-2,4,6-trioxo-1,3,5-triazinan-1-yl]-4-methylphenyl]-3,5-bis(3-isocyanato-4-methylphenyl)-1,3,5-triazinane-2,4,6-trione?
1-[3-[3,5-bis(3-isocyanato-4-methylphenyl)-2,4,6-trioxo-1,3,5-triazinan-1-yl]-4-methylphenyl]-3,5-bis(3-isocyanato-4-methylphenyl)-1,3,5-triazinane-2,4,6-trione has a molecular weight of 870.79 g/mol, XLogP of 4.00, 10 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-isocyanato-4-methylphenyl)-2,4,6-trioxo-1,3,5-triazinan-1-yl]-4-methylphenyl]-3,5-bis(3-isocyanato-4-methylphenyl)-1,3,5-triazinane-2,4,6-trione is sourced from PubChem (CID 23555825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).