[2-[(Z)-N-isocyanato-C-(2,4,6-trimethylphenyl)carbonimidoyl]phenyl]-(2,4,6-trimethylphenyl)methanone

C27H26N2O2 — CID 12772107

IUPAC[2-[(Z)-N-isocyanato-C-(2,4,6-trimethylphenyl)carbonimidoyl]phenyl]-(2,4,6-trimethylphenyl)methanone
SMILESCc1cc(C)c(C(=O)c2ccccc2/C(=N/N=C=O)c2c(C)cc(C)cc2C)c(C)c1
InChIInChI=1S/C27H26N2O2/c1-16-11-18(3)24(19(4)12-16)26(29-28-15-30)22-9-7-8-10-23(22)27(31)25-20(5)13-17(2)14-21(25)6/h7-14H,1-6H3/b29-26-
InChIKeyJDONMGNVLFXVRN-WCTVFOPTSA-N
MW410.52 g/mol
LogP5.86
Rot. Bonds5

About [2-[(Z)-N-isocyanato-C-(2,4,6-trimethylphenyl)carbonimidoyl]phenyl]-(2,4,6-trimethylphenyl)methanone

[2-[(Z)-N-isocyanato-C-(2,4,6-trimethylphenyl)carbonimidoyl]phenyl]-(2,4,6-trimethylphenyl)methanone (PubChem CID 12772107) has the molecular formula C27H26N2O2 and a molecular weight of 410.52 g/mol. Its IUPAC name is [2-[(Z)-N-isocyanato-C-(2,4,6-trimethylphenyl)carbonimidoyl]phenyl]-(2,4,6-trimethylphenyl)methanone.

Molecular Properties

Compound Name[2-[(Z)-N-isocyanato-C-(2,4,6-trimethylphenyl)carbonimidoyl]phenyl]-(2,4,6-trimethylphenyl)methanone
PubChem CID12772107
Molecular FormulaC27H26N2O2
Molecular Weight410.52 g/mol
Exact Mass410.20
IUPAC Name[2-[(Z)-N-isocyanato-C-(2,4,6-trimethylphenyl)carbonimidoyl]phenyl]-(2,4,6-trimethylphenyl)methanone
SMILESCc1cc(C)c(C(=O)c2ccccc2/C(=N/N=C=O)c2c(C)cc(C)cc2C)c(C)c1
InChIInChI=1S/C27H26N2O2/c1-16-11-18(3)24(19(4)12-16)26(29-28-15-30)22-9-7-8-10-23(22)27(31)25-20(5)13-17(2)14-21(25)6/h7-14H,1-6H3/b29-26-
InChIKeyJDONMGNVLFXVRN-WCTVFOPTSA-N
XLogP5.86
TPSA58.86 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500410.52
LogP ≤ 55.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [2-[(Z)-N-isocyanato-C-(2,4,6-trimethylphenyl)carbonimidoyl]phenyl]-(2,4,6-trimethylphenyl)methanone?
The IUPAC name of [2-[(Z)-N-isocyanato-C-(2,4,6-trimethylphenyl)carbonimidoyl]phenyl]-(2,4,6-trimethylphenyl)methanone (CID 12772107) is [2-[(Z)-N-isocyanato-C-(2,4,6-trimethylphenyl)carbonimidoyl]phenyl]-(2,4,6-trimethylphenyl)methanone.
What is the SMILES notation for [2-[(Z)-N-isocyanato-C-(2,4,6-trimethylphenyl)carbonimidoyl]phenyl]-(2,4,6-trimethylphenyl)methanone?
The canonical SMILES for [2-[(Z)-N-isocyanato-C-(2,4,6-trimethylphenyl)carbonimidoyl]phenyl]-(2,4,6-trimethylphenyl)methanone is Cc1cc(C)c(C(=O)c2ccccc2/C(=N/N=C=O)c2c(C)cc(C)cc2C)c(C)c1.
What is the InChIKey of [2-[(Z)-N-isocyanato-C-(2,4,6-trimethylphenyl)carbonimidoyl]phenyl]-(2,4,6-trimethylphenyl)methanone?
The InChIKey is JDONMGNVLFXVRN-WCTVFOPTSA-N. The full InChI is InChI=1S/C27H26N2O2/c1-16-11-18(3)24(19(4)12-16)26(29-28-15-30)22-9-7-8-10-23(22)27(31)25-20(5)13-17(2)14-21(25)6/h7-14H,1-6H3/b29-26-.
What are the key properties of [2-[(Z)-N-isocyanato-C-(2,4,6-trimethylphenyl)carbonimidoyl]phenyl]-(2,4,6-trimethylphenyl)methanone?
[2-[(Z)-N-isocyanato-C-(2,4,6-trimethylphenyl)carbonimidoyl]phenyl]-(2,4,6-trimethylphenyl)methanone has a molecular weight of 410.52 g/mol, XLogP of 5.86, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(Z)-N-isocyanato-C-(2,4,6-trimethylphenyl)carbonimidoyl]phenyl]-(2,4,6-trimethylphenyl)methanone is sourced from PubChem (CID 12772107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).