N,N-dimethyl-4-[2-(3,3,6-trimethyl-5λ3-ioda-6-azatricyclo[8.4.0.02,7]tetradeca-1(14),2(7),4,8,10,12-hexaen-4-yl)ethenyl]aniline

C25H27IN2 — CID 142050148

IUPACN,N-dimethyl-4-[2-(3,3,6-trimethyl-5λ3-ioda-6-azatricyclo[8.4.0.02,7]tetradeca-1(14),2(7),4,8,10,12-hexaen-4-yl)ethenyl]aniline
SMILESCN(C)c1ccc(C=CC2=IN(C)c3ccc4ccccc4c3C2(C)C)cc1
InChIInChI=1S/C25H27IN2/c1-25(2)23(17-12-18-10-14-20(15-11-18)27(3)4)26-28(5)22-16-13-19-8-6-7-9-21(19)24(22)25/h6-17H,1-5H3
InChIKeyDKVRSOTYCNQDJF-UHFFFAOYSA-N
MW482.41 g/mol
LogP6.40
Rot. Bonds3

About N,N-dimethyl-4-[2-(3,3,6-trimethyl-5λ3-ioda-6-azatricyclo[8.4.0.02,7]tetradeca-1(14),2(7),4,8,10,12-hexaen-4-yl)ethenyl]aniline

N,N-dimethyl-4-[2-(3,3,6-trimethyl-5λ3-ioda-6-azatricyclo[8.4.0.02,7]tetradeca-1(14),2(7),4,8,10,12-hexaen-4-yl)ethenyl]aniline (PubChem CID 142050148) has the molecular formula C25H27IN2 and a molecular weight of 482.41 g/mol. Its IUPAC name is N,N-dimethyl-4-[2-(3,3,6-trimethyl-5λ3-ioda-6-azatricyclo[8.4.0.02,7]tetradeca-1(14),2(7),4,8,10,12-hexaen-4-yl)ethenyl]aniline.

Molecular Properties

Compound NameN,N-dimethyl-4-[2-(3,3,6-trimethyl-5λ3-ioda-6-azatricyclo[8.4.0.02,7]tetradeca-1(14),2(7),4,8,10,12-hexaen-4-yl)ethenyl]aniline
PubChem CID142050148
Molecular FormulaC25H27IN2
Molecular Weight482.41 g/mol
Exact Mass482.12
IUPAC NameN,N-dimethyl-4-[2-(3,3,6-trimethyl-5λ3-ioda-6-azatricyclo[8.4.0.02,7]tetradeca-1(14),2(7),4,8,10,12-hexaen-4-yl)ethenyl]aniline
SMILESCN(C)c1ccc(C=CC2=IN(C)c3ccc4ccccc4c3C2(C)C)cc1
InChIInChI=1S/C25H27IN2/c1-25(2)23(17-12-18-10-14-20(15-11-18)27(3)4)26-28(5)22-16-13-19-8-6-7-9-21(19)24(22)25/h6-17H,1-5H3
InChIKeyDKVRSOTYCNQDJF-UHFFFAOYSA-N
XLogP6.40
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500482.41
LogP ≤ 56.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'N-halo', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N,N-dimethyl-4-[2-(3,3,6-trimethyl-5λ3-ioda-6-azatricyclo[8.4.0.02,7]tetradeca-1(14),2(7),4,8,10,12-hexaen-4-yl)ethenyl]aniline?
The IUPAC name of N,N-dimethyl-4-[2-(3,3,6-trimethyl-5λ3-ioda-6-azatricyclo[8.4.0.02,7]tetradeca-1(14),2(7),4,8,10,12-hexaen-4-yl)ethenyl]aniline (CID 142050148) is N,N-dimethyl-4-[2-(3,3,6-trimethyl-5λ3-ioda-6-azatricyclo[8.4.0.02,7]tetradeca-1(14),2(7),4,8,10,12-hexaen-4-yl)ethenyl]aniline.
What is the SMILES notation for N,N-dimethyl-4-[2-(3,3,6-trimethyl-5λ3-ioda-6-azatricyclo[8.4.0.02,7]tetradeca-1(14),2(7),4,8,10,12-hexaen-4-yl)ethenyl]aniline?
The canonical SMILES for N,N-dimethyl-4-[2-(3,3,6-trimethyl-5λ3-ioda-6-azatricyclo[8.4.0.02,7]tetradeca-1(14),2(7),4,8,10,12-hexaen-4-yl)ethenyl]aniline is CN(C)c1ccc(C=CC2=IN(C)c3ccc4ccccc4c3C2(C)C)cc1.
What is the InChIKey of N,N-dimethyl-4-[2-(3,3,6-trimethyl-5λ3-ioda-6-azatricyclo[8.4.0.02,7]tetradeca-1(14),2(7),4,8,10,12-hexaen-4-yl)ethenyl]aniline?
The InChIKey is DKVRSOTYCNQDJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27IN2/c1-25(2)23(17-12-18-10-14-20(15-11-18)27(3)4)26-28(5)22-16-13-19-8-6-7-9-21(19)24(22)25/h6-17H,1-5H3.
What are the key properties of N,N-dimethyl-4-[2-(3,3,6-trimethyl-5λ3-ioda-6-azatricyclo[8.4.0.02,7]tetradeca-1(14),2(7),4,8,10,12-hexaen-4-yl)ethenyl]aniline?
N,N-dimethyl-4-[2-(3,3,6-trimethyl-5λ3-ioda-6-azatricyclo[8.4.0.02,7]tetradeca-1(14),2(7),4,8,10,12-hexaen-4-yl)ethenyl]aniline has a molecular weight of 482.41 g/mol, XLogP of 6.40, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-dimethyl-4-[2-(3,3,6-trimethyl-5λ3-ioda-6-azatricyclo[8.4.0.02,7]tetradeca-1(14),2(7),4,8,10,12-hexaen-4-yl)ethenyl]aniline is sourced from PubChem (CID 142050148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).